TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 571.67 | Formula: C31H37N7O4
H donors: 2 H acceptors: 5 LogP: 4.32 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCc1nn(c(c1)C(=O)N[C@@H]1C[C@H](N(C1)C(=O)c1coc2c1cccc2)C(=O)Nc1ccn(n1)CC1CCCCC1)C
InChi: 1S/C31H37N7O4/c1-3-21-15-25(36(2)34-21)29(39)32-22-16-26(38(18-22)31(41)24-19-42-27-12-8-7-11-23(24)27)30(40)33-28-13-14-37(35-28)17-20-9-5-4-6-10-20/h7-8,11-15,19-20,22,26H,3-6,9-10,16-18H2,1-2H3,(H,32,39)(H,33,35,40)/t22-,26+/m1/s1
InChiKey: GSSILLYSWCETJV-GJZUVCINSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium vivax	enoyl-acyl carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Trichomonas vaginalis	hypothetical protein	Get druggable targets OG5_130466	All targets in OG5_130466
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium yoelii	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	Get druggable targets OG5_130466	All targets in OG5_130466
Neospora caninum	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium knowlesi	enoyl-acyl carrier reductase, putative	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium berghei	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Plasmodium falciparum	enoyl-acyl carrier reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	Get druggable targets OG5_130466	All targets in OG5_130466
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	Get druggable targets OG5_130466	All targets in OG5_130466

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0089	0.0007
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0148	0.032
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0134	0.041
Loa Loa (eye worm)	oxidoreductase	0.0015	0.0088	0.0414
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0041	0.0484	0.112
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0529	0.0446
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0223	0.326	1
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0089	0.0001
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0041	0.0484	0.1484
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0019	0.0148	0.0061
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0134	0.8958
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0148	0.0455
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.0431	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0089	0.0089
Loa Loa (eye worm)	retinol dehydrogenase 12	0.0015	0.0088	0.0414
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.0431	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0019	0.0148	0.0721
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0089	0.0421
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0223	0.326	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0529	0.2643
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0089	0.0001
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0136	0.1928	0.1856
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.014	0.1988	0.1917
Schistosoma mansoni	3-oxoacyl-[ACP] reductase	0.0015	0.0088	0.0088
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0223	0.326	1
Entamoeba histolytica	recQ family helicase, putative	0.0019	0.0148	0.3441
Echinococcus granulosus	GPCR family 2	0.0015	0.0089	0.0001
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0006	0.0017
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0018	0.0134	0.0145
Schistosoma mansoni	blooms syndrome DNA helicase	0.001	0.0006	0.0006
Echinococcus multilocularis	bloom syndrome protein	0.0019	0.0148	0.0061
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0223	0.326	1
Echinococcus multilocularis	microtubule associated protein 2	0.0666	1	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0223	0.326	1
Trichomonas vaginalis	DNA helicase recq, putative	0.0019	0.0148	0.0048
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0019	0.0148	0.0061
Loa Loa (eye worm)	hypothetical protein	0.001	0.0006	0.00000000060607
Toxoplasma gondii	exonuclease III APE	0.0018	0.0134	0.041
Trichomonas vaginalis	DNA helicase recq1, putative	0.0019	0.0148	0.0048
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0089	0.0007
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0134	0.0145
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0041	0.0484	0.04
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0148	0.0721
Onchocerca volvulus		0.0015	0.0088	0.5
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0223	0.326	1
Schistosoma mansoni	hypothetical protein	0.0015	0.0089	0.0089
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0529	0.0529
Schistosoma mansoni	dihydropteridine reductase	0.0015	0.0088	0.0088
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.059	0.2644
Giardia lamblia	Sgs1 DNA helicase, putative	0.0019	0.0148	0.0499
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0089	0.0001
Toxoplasma gondii	short chain dehydrogenase family protein, putative	0.0015	0.0088	0.0269
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0018	0.0134	0.0046
Loa Loa (eye worm)	hypothetical protein	0.0048	0.059	0.2948
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0223	0.326	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0529	0.0446
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0019	0.0148	0.0061
Schistosoma mansoni	ap endonuclease	0.0018	0.0134	0.0134
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0358	0.1423
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.059	0.2948
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0018	0.0134	0.7555
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0088	0.0414
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0018	0.0134	0.0145
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0529	0.0529
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0529	0.0529
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0529	0.0446
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0148	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0134	0.7555
Trichomonas vaginalis	DNA helicase recq, putative	0.0019	0.0148	0.0048
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0148	1
Schistosoma mansoni	hypothetical protein	0.0033	0.0358	0.0358
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0015	0.0088	0.5741
Schistosoma mansoni	microtubule-associated protein tau	0.0666	1	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.0431	0.1084
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0019	0.0148	0.0192
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.059	0.2644
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0006	0.0017
Schistosoma mansoni	DNA helicase recq1	0.0019	0.0148	0.0148
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] reductase, putative	0.0015	0.0088	0.0269
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0529	0.2326
Echinococcus granulosus	bloom syndrome protein	0.0019	0.0148	0.0061
Trichomonas vaginalis	hypothetical protein	0.0223	0.326	1
Schistosoma mansoni	ap endonuclease	0.0018	0.0134	0.0134
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0019	0.0148	0.0061
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0089	0.0001
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0358	0.1778
Onchocerca volvulus		0.0015	0.0088	0.5
Loa Loa (eye worm)	RecQ helicase	0.0019	0.0148	0.0721
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0148	0.0455
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0019	0.0148	0.0192
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0019	0.0148	0.032
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.014	0.1988	0.1988
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0134	0.0145
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0223	0.326	1
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0015	0.0088	0.2031
Brugia malayi	Bloom's syndrome protein homolog	0.0019	0.0148	0.032
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0041	0.0484	0.112
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0089	0.0421
Loa Loa (eye worm)	acetyltransferase	0.014	0.1988	1
Toxoplasma gondii	3-ketoacyl-(acyl-carrier-protein) reductase	0.0015	0.0088	0.0269
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0018	0.0134	0.0046
Schistosoma mansoni	hypothetical protein	0.0015	0.0089	0.0089
Schistosoma mansoni	hypothetical protein	0.0015	0.0089	0.0089
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0529	0.0446
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0089	0.0001
Brugia malayi	acetyltransferase, GNAT family protein	0.014	0.1988	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0018	0.0134	0.8958
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0134	1
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0015	0.0088	0.5741
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0041	0.0484	0.1484
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0019	0.0148	1
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0018	0.0134	0.3096
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0015	0.0088	0.0414
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0018	0.0134	0.0646
Schistosoma mansoni	DNA helicase recq5	0.0019	0.0148	0.0148
Brugia malayi	exodeoxyribonuclease III family protein	0.0018	0.0134	0.0242
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0041	0.0484	0.1484
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0015	0.0088	0.0269
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0006	0.0131
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0015	0.0088	0.5741

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1 uM	Inhibition of Mycobacterium tuberculosis full length biotinylated InhA (270 amino acids) using DDCoA as substrate assessed as NADH oxidation by fluorimetric analysis	ChEMBL.	24450589
MIC90 (functional)	> 31 uM	Antitubercular activity against wild type Mycobacterium tuberculosis H37Rv ATCC 25618 assessed as growth inhibition after 6 days by resazurin dye-based assay	ChEMBL.	24450589

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL3125254

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1822483