TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 474.55 | Formula: C21H20F2N6OS2
H donors: 2 H acceptors: 5 LogP: 3.76 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1csc(n1)C(c1nnc(s1)Nc1nn(c(c1)C1CC1)Cc1c(F)cccc1F)(O)C
InChi: 1S/C21H20F2N6OS2/c1-11-10-31-18(24-11)21(2,30)19-26-27-20(32-19)25-17-8-16(12-6-7-12)29(28-17)9-13-14(22)4-3-5-15(13)23/h3-5,8,10,12,30H,6-7,9H2,1-2H3,(H,25,27,28)
InChiKey: SRTAYMOEKZXGSO-UHFFFAOYSA-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
Chlamydia trachomatis	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
Plasmodium vivax	enoyl-acyl carrier protein 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
Plasmodium yoelii	enoyl-acyl carrier 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
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	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
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
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.002	0.0228	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.002	0.0228	1
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0015	0	0.5
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0223	1	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.002	0.0228	1
Entamoeba histolytica	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0015	0	0.5
Echinococcus granulosus	ecdysone induced protein 78C	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.002	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.002	0.0228	1
Trypanosoma brucei	pteridine reductase 1	0.0015	0	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.002	0.0228	1
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0223	1	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0015	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0228	1
Brugia malayi	ecdysteroid receptor	0.002	0.0228	1
Brugia malayi	steroid hormone receptor	0.002	0.0228	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.002	0.0228	1
Echinococcus granulosus	FTZ F1 alpha	0.002	0.0228	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.002	0.0228	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.002	0.0228	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0223	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0228	1
Trichomonas vaginalis	hypothetical protein	0.0223	1	0.5
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0223	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.002	0.0228	1
Schistosoma mansoni	RAR-like nuclear receptor	0.002	0.0228	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.002	0.0228	1
Trypanosoma brucei	oxidoreductase-like protein	0.0015	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0228	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.002	0.0228	1
Onchocerca volvulus	Bile acid receptor homolog	0.002	0.0228	1
Schistosoma mansoni	coup transcription factor	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.002	0.0228	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.002	0.0228	1
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0223	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0228	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.002	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.002	0.0228	1
Leishmania major	pteridine reductase 1	0.0015	0	0.5
Trypanosoma cruzi	beta-ketoacyl-ACP reductase	0.0015	0	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.002	0.0228	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.002	0.0228	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.002	0.0228	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.002	0.0228	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0223	1	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.002	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.002	0.0228	1
Leishmania major	oxidoreductase-like protein	0.0015	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.002	0.0228	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.002	0.0228	1
Schistosoma mansoni	nuclear hormone receptor	0.002	0.0228	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.002	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.002	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.002	0.0228	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.002	0.0228	1
Schistosoma mansoni	retinoic acid receptor RXR	0.002	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.002	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.002	0.0228	1
Schistosoma mansoni	thyroid hormone receptor	0.002	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor-like 1	0.002	0.0228	1
Brugia malayi	nuclear hormone receptor	0.002	0.0228	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.002	0.0228	1
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0223	1	1
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0015	0	0.5
Leishmania major	3-oxoacyl-ACP reductase, putative	0.0015	0	0.5
Trypanosoma brucei	beta-ketoacyl-ACP reductase	0.0015	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.002	0.0228	1
Onchocerca volvulus		0.002	0.0228	1
Echinococcus multilocularis	FTZ F1 alpha	0.002	0.0228	1
Brugia malayi	Steroid receptor seven-up type 2	0.002	0.0228	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.002	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Loa Loa (eye worm)	steroid hormone receptor	0.002	0.0228	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.002	0.0228	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0228	1
Brugia malayi	nuclear receptor NHR-88	0.002	0.0228	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.002	0.0228	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.002	0.0228	1
Leishmania major	dehydrogenase/oxidoreductase-like protein	0.0015	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.97 uM	Inhibition of Mycobacterium tuberculosis full length inhA expressed in Escherichia coli BL21 preincubated for 15 mins by fluorescence based assay in presence of NADH	ChEMBL.	24107081
MIC (functional)	> 12.5 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as parasite growth inhibition after 7 days by Alamar Blue assay	ChEMBL.	24107081

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: CHEMBL3087015

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 1840769