Target Poor or Non Binder(s) Information

Target General Information

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Target ID

T53588

Target Info

Target Name

Bacterial NADH-dependent enoyl-ACP reductase (Bact fabI)

Synonyms

Enoyl[acylcarrierprotein] reductase [NADH] FabI; ENR of Mycobacterium tuberculosis

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Target Type

Literature-reported Target

Gene Name

Bact fabI

Biochemical Class

Short-chain dehydrogenases reductase

UniProt ID

P0AEK4

Poor Binders of This Target (in total, 20 binders)

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Compound Name

1,2,3,4-Tetrahydropyrido[3,4-b]indole 15

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Investigative

Compound Info

Synonyms

CHEMBL72164; BDBM8771; 4-[2-(4-Hydroxybenzoyl)-1,2,3,4-tetrahydro-beta-carboline-9-ylmethyl]benzoic acid; 4-({2-[(4-hydroxyphenyl)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}methyl)benzoic acid

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

1,2,3,4-Tetrahydro pyrido[3,4-b]indole 36

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Investigative

Compound Info

Synonyms

CHEMBL73421; BDBM8792; 2-(2,4-Dihydroxy-3,6-dimethylbenzoyl)-9-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-beta-carboline

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

1,2,3,4-Tetrahydro pyrido[3,4-b]indole 24

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Investigative

Compound Info

Synonyms

BDBM8780; CHEMBL304771; 4-[9-(4-Hydroxybenzyl)-1,2,3,4-tetrahydro-beta-carboline-2-ylcarbonyl]benzoic acid methyl ester; methyl 4-({9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}carbonyl)benzoate

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

1,2,3,4-Tetrahydro pyrido[3,4-b]indole 28

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Investigative

Compound Info

Synonyms

BDBM8784; CHEMBL307563; 2-(3-Hydroxybenzoyl)-9-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-beta-carboline; 3-({9-[(4-hydroxyphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}carbonyl)phenol

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

1,2,3,4-Tetrahydro pyrido[3,4-b]indole 21

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Investigative

Compound Info

Synonyms

CHEMBL72947; BDBM8777; 2-(4-Butylbenzoyl)-9-(4-hydroxybenzyl)-1,2,3,4-tetrahydro-beta-carboline; 4-({2-[(4-butylphenyl)carbonyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}methyl)phenol

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Activity

IC50 ~ 50000 nM

[1]

Compound Name

5-[(4-Methylphenyl)methyl]-3-thiophen-3-yl-1,2,4-oxadiazole

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Investigative

Compound Info

Synonyms

oxadiazole 33; BDBM8758; CHEMBL303748; 3-(3-Thienyl)-5-(4-methylbenzyl)-1,2,4-oxadiazole; 5-[(4-methylphenyl)methyl]-3-(thiophen-3-yl)-1,2,4-oxadiazole

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Activity

IC50 = 50700 nM

[2]

Compound Name

3-[(4-Methylphenyl)methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

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Investigative

Compound Info

Synonyms

oxadiazole 19; CHEMBL62515; BDBM8756; 3-(4-Methylbenzyl)-5-(3-thienyl)-1,2,4-oxadiazole; 3-[(4-methylphenyl)methyl]-5-(thiophen-3-yl)-1,2,4-oxadiazole

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Activity

IC50 = 51000 nM

[2]

Compound Name

2-(6-Fluoropyridin-2-yl)oxy-5-(imidazol-1-ylmethyl)phenol

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Investigative

Compound Info

Synonyms

SCHEMBL3211652; CHEMBL2178326

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Activity

IC50 = 56000 nM

[3]

Compound Name

1-[(2-Methylphenyl)methyl]-4-thiophen-3-ylimidazole

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Investigative

Compound Info

Synonyms

Disubstituted imidazole 26; BDBM8747; CHEMBL431763; SCHEMBL5758086; 1-(2-Methylbenzyl)-4-(3-thienyl)-1H-imidazole; 1-[(2-methylphenyl)methyl]-4-(thiophen-3-yl)-1H-imidazole

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Activity

IC50 = 65400 nM

[2]

Compound Name

5-(4-Methoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-imidazole

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Investigative

Compound Info

Synonyms

Disubstituted imidazole 11; BDBM8753; CHEMBL291805; 2-(4-Methylbenzyl)-5-(4-methoxyphenyl)-1H-imidazole

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Activity

IC50 = 66200 nM

[2]

Compound Name

Vulpinic acid

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Investigative

Compound Info

Synonyms

Vulpic acid; Pulvinic acid methyl ester; NSC5897; BRN 1437166; methyl (Z)-2-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)-2-phenylacetate; Acetic acid, (3-hydroxy-5-oxo-4-phenyl-2(5H)-furylidene)phenyl-, methyl ester; SR-05000002200; Methylpulvinsaure; SCHEMBL559924; SCHEMBL559925; CHEMBL463212; NSC-5897; ZINC5700753; ANTIMONYTETRACHLOROMONOFLUORIDE; BDBM50478424; MFCD00075804; WLN: T5VOYJ CUYR&VO1 DQ ER; ZINC37867983; methyl (E)-2-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)-2-phenylacetate; CCG-208551; Benzeneacetic acid, methyl ester, (E)-; NCGC00160145-01; SR-05000002200-2; SR-05000002200-3; .DELTA.2(5H), 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester; .delta.(sup 2(5H), 3-hydroxy-5-oxo-.alpha.,4-diphenyl-, methyl ester; 2, 3,4-dihydroxy-2,5-diphenyl-, mono-.gamma.-lactone, methyl ester; (E)-methyl 2-(3-hydroxy-5-oxo-4-phenylfuran-2(5H)-ylidene)-2-phenylacetate; Methyl (2E)-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)(phenyl)ethanoate; Methyl (2E)-(3-hydroxy-5-oxo-4-phenyl-2(5H)-furanylidene)(phenyl)ethanoate #

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Activity

IC50 = 84000 nM

[4]

Compound Name

Evernic acid

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Investigative

Compound Info

Synonyms

UNII-2EQ5W5403J; 2EQ5W5403J; 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoic acid; Evernic acid, pruiss; EINECS 208-658-2; NSC 81164; BRN 2227186; Evernsaure; EVERNICACID; SpecPlus_000646; Oprea1_749224; 3-10-00-01488 (Beilstein Handbook Reference); MLS001049100; DivK1c_006742; REGID_for_CID_10829; SCHEMBL2552354; CHEMBL1484978; CTK8F9707; KBio1_001686; DTXSID20201956; 4-((4-Methoxy-6-methylsalicyloyl)oxy)-6-methylsalicylic acid; HMS2267A10; ZINC517415; NSC81164; BDBM50491952; MFCD00045824; NSC-81164; 2,6-CRESOTIC ACID, 4-METHOXY-, 4-ESTER with 6-METHYL-beta-RESORCYLATE; AKOS015969692; CCG-231001; NCGC00246189-01; SMR000386932; WLN: QR CQ E1 DVOVR BQ F1 DO1; AB00053221-08; Q27190901; 2, 4-methoxy-, 4-ester with 6-methyl-.beta.-resorcylate; 2,6-Cresotic acid, 4-methoxy-, 4-ester with 6-methyl-beta-resorcylic acid (8CI); 2-hydroxy-4-(2-hydroxy-4-methoxy-6-methyl-benzoyl)oxy-6-methyl-benzoic acid; 2-Hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methylbenzoic acid; Benzoic acid, 2-hydroxy-4-[(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy]-6-methyl-

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Activity

IC50 = 90000 nM

[4]

Compound Name

4-[(4-Methylphenyl)methyl]-2-thiophen-3-yl-1,3-oxazole

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Investigative

Compound Info

Synonyms

oxazole 16; BDBM8755; CHEMBL304029; 2-(3-Thienyl)-4-(4-methylbenzyl)oxazole; 4-[(4-methylphenyl)methyl]-2-(thiophen-3-yl)-1,3-oxazole

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Activity

IC50 ~ 100000 nM

[2]

Compound Name

1-Benzyl-4-[4-(trifluoromethyl)phenyl]imidazole

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Investigative

Compound Info

Synonyms

Disubstituted imidazole 30; CHEMBL65220; BDBM8751; SCHEMBL5755514; 1-benzyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazole

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Activity

IC50 ~ 100000 nM

[2]

Compound Name

(4R)-4-Benzyl-2-thiophen-3-yl-4,5-dihydro-1,3-oxazole

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Investigative

Compound Info

Synonyms

oxazoline 32; BDBM8757; CHEMBL304450; (4R)-2-(3-Thienyl)-4alpha-benzyl-2-oxazoline; (4R)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-oxazole

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Activity

IC50 ~ 100000 nM

[2]

Compound Name

Disubstituted imidazole 22

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Investigative

Compound Info

Synonyms

BDBM8743; CHEMBL435958; 3-[4-(3-Thienyl)-1-imidazolylmethyl]benzoic acid; 3-{[4-(thiophen-3-yl)-1H-imidazol-1-yl]methyl}benzoic acid

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Activity

IC50 ~ 100000 nM

[2]

Compound Name

(4S)-4-Benzyl-2-thiophen-3-yl-4,5-dihydro-1,3-oxazole

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Investigative

Compound Info

Synonyms

oxazoline 15; CHEMBL63871; BDBM8754; (4S)-2-(3-Thienyl)-4beta-benzyl-2-oxazoline; (4S)-4-benzyl-2-(thiophen-3-yl)-4,5-dihydro-1,3-oxazole

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Activity

IC50 ~ 100000 nM

[2]

Compound Name

1-Methyl-4-(thiophen-3-yl)-1H-imidazole

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Investigative

Compound Info

Synonyms

Disubstituted imidazole 24; BDBM8745; CHEMBL433830; SCHEMBL13780324; 1-Methyl-4-(3-thienyl)-1H-imidazole

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Activity

IC50 ~ 100000 nM

[2]

Compound Name

Epigallocatechin

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Investigative

Compound Info

Synonyms

(-)-Epigallocatechin; Epigallocatechol; epi-Gallocatechin; L-Epigallocatechin; Antiscurvy factor C2; (-)-Epigallocatechol; l-Epigallocatechol; Gallocatechol; (-)-3,3',4',5,5',7-Flavanhexol; 3,3',4',5,5',7-Flavanhexol; 2,3-cis-epigallocatechin; UNII-7Z197MG6QL; (2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol; CHEMBL47386; 7Z197MG6QL; (-)-cis-3,3',4',5,5',7-Hexahydroxyflavane; (2R,3R)-3,4-Dihydro-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-3,5,7-triol; MFCD00075939; 2-(3,4,5-TRIHYDROXY-PHENYL)-CHROMAN-3,5,7-TRIOL; (-)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol; (2R,3R)-2-(3,4,5-trihydroxyphenyl)chromane-3,5,7-triol; Galloepicatechin; Factor C2 (antiscurvy); Antiscurvy factor C(sub 2); CCRIS 5441; (-)-epi-Gallocatechin; (-)-Epigallocatechin(EGC); C15H14O7; Teacatechin II; NSC674039; 1-epi-3',4',5,5',7-Pentahydroxy-3-Flavan; (-) epigallocatechin; (-)-3,5,7,3',4',5'-Hexahydroxylflavan; epigallocatechin (egc); Spectrum_000806; (-)-Epigallocatechin,; SpecPlus_000269; GC; (-)-gallocatechin; Spectrum2_000703; Spectrum3_000248; Spectrum4_000950; Spectrum5_000889; SCHEMBL19553; BSPBio_001636; KBioGR_001540; KBioSS_001286; SPECTRUM205113; DivK1c_006365; SPBio_000885; BCBcMAP01_000207; KBio1_001309; KBio2_001286; KBio2_003854; KBio2_006422; KBio3_001136; DTXSID40891550; HY-N0225; KS-00000L8I; ZINC3870336; (-)-Epigallocatechin from green tea; BDBM50187665; CCG-38353; LMPK12020004; s3922; AKOS015965244; CS-3762; DB03823; DS-5807; NSC-674039; SDCCGMLS-0066479.P001; SMP1_000114; NCGC00179131-01; NCGC00179131-02; (-)-Epigallocatechin, analytical standard; NCI60_026204; SC-20992; (3,3',4',5,5',7-Hexahydroxyflavan); (-)-Epigallocatechin, 95%, from green tea; E1084; N2414; A12045; C12136; (-)-cis-3,3',4',5,5',7-Hexahydroxyflavan; 970E741; SR-05000002564; Q-200003; Q3044728; SR-05000002564-1; Q51617505; (-)-Epigallocatechin, >=95% (HPLC), from green tea; (2R,3R)-2-(3,4,5-trihydroxyphenyl)chroman-3,5,7-triol; C24E9F59-8F06-44E2-B2DE-FF132A8774F3; Epigallocatechin, primary pharmaceutical reference standard; UNII-T432289GYZ component XMOCLSLCDHWDHP-IUODEOHRSA-N; (-)cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol; 2H-1-Benzopyran-3,7-triol, 3,4-dihydro-2-(3,4,5-trihydroxyphenyl)-, (2R-cis)-

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Activity

IC50 ~ 100000 nM

[5]

Compound Name

5-Ethyl-2-[2-(methylamino)phenoxy]phenol

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Investigative

Compound Info

Synonyms

SCHEMBL3198778; CHEMBL2178314

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Activity

IC50 = 112000 nM

[3]

Click to Show/Hide the Information of All Poor Binders

Non Binders of This Target (in total, 1 non binders)

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Compound Name

Psoromic acid

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Investigative

Compound Info

Synonyms

Parellic acid; NSC-92186; Psoromic acid (parellic acid); PSOROMICACID; CHEMBL176570; NSC92186; Parellic acid, 3; NSC 92186; Spectrum_000493; SpecPlus_000286; Spectrum2_000214; Spectrum3_000160; Spectrum4_001484; Spectrum5_000187; NCIOpen2_009926; BSPBio_001900; KBioGR_002087; KBioSS_000973; cid_23725; MLS000563148; DivK1c_006382; SPBio_000227; DIB010; SCHEMBL2113679; CTK2H7212; KBio1_001326; KBio2_000973; KBio2_003541; KBio2_006109; KBio3_001120; DTXSID70223264; HMS2268L13; ZINC1598047; BDBM50056939; CCG-38361; MFCD00046941; NCGC00178916-01; SMR000470881; FT-0700762; X6834; Q27163869

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Activity

IC50 > 200000 nM

[4]

References

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REF 1

Inhibitors of bacterial enoyl acyl carrier protein reductase (FabI): 2,9-disubstituted 1,2,3,4-tetrahydropyrido[3,4-b]indoles as potential antibacterial agents. Bioorg Med Chem Lett. 2001 Sep 3;11(17):2241-4.

REF 2

1,4-Disubstituted imidazoles are potential antibacterial agents functioning as inhibitors of enoyl acyl carrier protein reductase (FabI). Bioorg Med Chem Lett. 2001 Aug 20;11(16):2061-5.

REF 3

From triclosan toward the clinic: discovery of nonbiocidal, potent FabI inhibitors for the treatment of resistant bacteria. J Med Chem. 2012 Nov 26;55(22):9914-28.

REF 4

Potential of lichen secondary metabolites against Plasmodium liver stage parasites with FAS-II as the potential target. J Nat Prod. 2013 Jun 28;76(6):1064-70.

REF 5

Green tea catechins potentiate triclosan binding to enoyl-ACP reductase from Plasmodium falciparum (PfENR). J Med Chem. 2007 Feb 22;50(4):765-75.

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