Detailed information for compound 917837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.266 | Formula: C16H14Cl2N2O2S
  • H donors: 1 H acceptors: 1 LogP: 4.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)C(=O)Nc1ccc(cc1)Cl)OC(=S)N(C)C
  • InChi: 1S/C16H14Cl2N2O2S/c1-20(2)16(23)22-14-8-5-11(18)9-13(14)15(21)19-12-6-3-10(17)4-7-12/h3-9H,1-2H3,(H,19,21)
  • InChiKey: NOYVOSPICIHDRX-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0063 0.0599 0.3536
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0933 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0063 0.0599 0.0599
Loa Loa (eye worm) oxidoreductase 0.0063 0.0599 0.3536
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Mycobacterium tuberculosis Possible oxidoreductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0063 0.0599 0.3536
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0063 0.0599 0.0599
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0063 0.0599 0.0599
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.0063 0.0599 0.0599
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0063 0.0599 0.0599
Brugia malayi Dual specificity phosphatase, catalytic domain containing protein 0.0165 0.1695 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0933 1 1
Mycobacterium ulcerans oxidoreductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0063 0.0599 0.3536
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0063 0.0599 0.8776
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0071 0.0683 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0063 0.0599 0.3536
Plasmodium falciparum enoyl-acyl carrier reductase 0.0933 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.0599 1
Leishmania major oxidoreductase-like protein 0.0071 0.0683 1
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Schistosoma mansoni dual specificity protein phosphatase 0.0165 0.1695 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0063 0.0599 0.0599
Schistosoma mansoni dihydropteridine reductase 0.0063 0.0599 0.3536
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0071 0.0683 0.0683
Onchocerca volvulus 0.0063 0.0599 0.3536
Onchocerca volvulus 0.0165 0.1695 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0071 0.0683 0.0683
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.0599 0.3536
Trichomonas vaginalis hypothetical protein 0.0933 1 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0063 0.0599 0.8776
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.0683 0.0683
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0071 0.0683 0.0683
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.0063 0.0599 0.3536
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0933 1 1
Echinococcus multilocularis dual specificity protein phosphatase 0.0165 0.1695 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0933 1 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0063 0.0599 0.8776
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0071 0.0683 0.0683
Giardia lamblia Dual specificity phosphatase, catalytic 0.0165 0.1695 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0063 0.0599 0.0599
Trypanosoma brucei oxidoreductase-like protein 0.0071 0.0683 1
Mycobacterium leprae 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI 0.0063 0.0599 0.0599
Loa Loa (eye worm) retinol dehydrogenase 12 0.0063 0.0599 0.3536
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0063 0.0599 0.8776
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0933 1 1
Echinococcus granulosus dual specificity protein phosphatase 0.0165 0.1695 1
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0063 0.0599 0.0599
Wolbachia endosymbiont of Brugia malayi Short-chain alcohol dehydrogenase family enzyme 0.0063 0.0599 0.0599
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0063 0.0599 0.8776
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Trypanosoma brucei pteridine reductase 1 0.0063 0.0599 0.8776
Leishmania major pteridine reductase 1 0.0071 0.0683 1
Onchocerca volvulus 0.0071 0.0683 0.403
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0063 0.0599 0.3536
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0933 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0071 0.0683 0.0683
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0063 0.0599 0.0599
Loa Loa (eye worm) dual specificity phosphatase 0.0165 0.1695 1
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Mycobacterium ulcerans short chain dehydrogenase 0.0063 0.0599 0.0599
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0063 0.0599 0.0599
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.0599 0.0599
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0063 0.0599 0.0599
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0063 0.0599 0.8776
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0063 0.0599 0.0599

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 83.51 uM Cytotoxicity against human HepG2 cells assessed as reduction in cell viability after 24 hrs by MTS assay ChEMBL. 24953953
MIC (functional) = 4 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv 331/88 assessed as complete growth inhibition after 14 days ChEMBL. 24953953
MIC (functional) = 8 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv 331/88 assessed as complete growth inhibition after 21 days ChEMBL. 24953953

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

Bibliographic References

No literature references available for this target.

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