Detailed information for compound 1840851

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.474 | Formula: C17H15F2N7OS2
  • H donors: 2 H acceptors: 6 LogP: 2.95 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1csc(n1)C(c1nnc(s1)Nc1ncn(n1)Cc1c(F)cccc1F)(O)C
  • InChi: 1S/C17H15F2N7OS2/c1-9-7-28-13(21-9)17(2,27)14-23-24-16(29-14)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,27H,6H2,1-2H3,(H,22,24,25)
  • InChiKey: CHHHEJNQMGBWRA-UHFFFAOYSA-N  

Network

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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
Toxoplasma gondii enoyl-acyl carrier reductase ENR 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 berghei enoyl-acyl carrier 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
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
Chlamydia trachomatis 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 falciparum enoyl-acyl carrier 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
Plasmodium vivax enoyl-acyl carrier protein 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 yoelii 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

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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.4668 1
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Onchocerca volvulus 0.0015 0.0221 0.2812
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0015 0.0221 0.3653
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) 0.0015 0.0221 0.0379
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0404
Trypanosoma brucei pteridine reductase 1 0.0015 0.0221 1
Plasmodium falciparum acyl-CoA synthetase 0.002 0.0336 0.0578
Loa Loa (eye worm) hypothetical protein 0.0015 0.0221 0.023
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0015 0.0221 0.023
Mycobacterium ulcerans oxidoreductase 0.0015 0.0221 0.023
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0404
Mycobacterium tuberculosis Possible oxidoreductase 0.0015 0.0221 0.0379
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0074 0.0004
Loa Loa (eye worm) hypothetical protein 0.0027 0.0484 0.0629
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.0015 0.0221 0.0329
Onchocerca volvulus 0.0027 0.0484 0.7697
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.0484 0.0629
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0015 0.0221 0.0329
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.4668 0.6988
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0004
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0484 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0008 0.007 0.0052
Schistosoma mansoni dihydropteridine reductase 0.0015 0.0221 0.0221
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.007 0.0052
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.0484 0.0947
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0015 0.0221 0.023
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0404
Mycobacterium leprae POSSIBLE OXIDOREDUCTASE 0.0015 0.0221 0.0329
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.0336 0.0578
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0008 0.007 0.0052
Echinococcus granulosus cpg binding protein 0.0035 0.0648 0.0582
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0048
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0015 0.0221 0.3653
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0008 0.007 0.0052
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.0484 0.0629
Leishmania major oxidoreductase-like protein 0.0015 0.0221 0.3653
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0115 0.0068
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0484 0.0629
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0015 0.0221 0.3653
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.007 0.0052
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.007 0.0017
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0015 0.0221 0.0152
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Trichomonas vaginalis glutaminase, putative 0.0316 0.665 1
Schistosoma mansoni cpg binding protein 0.0033 0.0608 0.0608
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0015 0.0221 0.023
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0221 0.023
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0015 0.0221 0.0379
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0008 0.007 0.0052
Leishmania major pteridine reductase 1 0.0015 0.0221 0.3653
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Loa Loa (eye worm) hypothetical protein 0.0027 0.0484 0.0629
Loa Loa (eye worm) oxidoreductase 0.0015 0.0221 0.023
Loa Loa (eye worm) hypothetical protein 0.0027 0.0484 0.0629
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0015 0.0221 0.023
Schistosoma mansoni hypothetical protein 0.0473 1 1
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.4668 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0484 0.0629
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.007 0.0052
Mycobacterium tuberculosis Probable dehydrogenase/reductase 0.0015 0.0221 0.0379
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0015 0.0221 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0015 0.0221 0.0152
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.0484 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0484 1
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0015 0.0221 0.0329
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0008 0.007 0.0052
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0312 0.0575
Echinococcus multilocularis dnaJ subfamily B 0.0473 1 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0008 0.007 0.0052
Mycobacterium tuberculosis Probable oxidoreductase 0.0015 0.0221 0.0379
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0404
Loa Loa (eye worm) glutaminase 2 0.0316 0.665 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0484 0.09
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0008 0.007 0.0052
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0.007 0.0017
Echinococcus multilocularis cpg binding protein 0.0035 0.0648 0.0582
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0015 0.0221 0.023
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0312 0.0575
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0015 0.0221 0.0329
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.0484 0.0629
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0484 0.0629
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.4668 1
Trypanosoma brucei oxidoreductase-like protein 0.0015 0.0221 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.4668 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0484 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0015 0.0221 0.023
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.0484 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.0484 1
Mycobacterium tuberculosis Probable 3-oxoacyl-[acyl-carrier protein] reductase FabG2 (3-ketoacyl-acyl carrier protein reductase) 0.0015 0.0221 0.0379
Mycobacterium tuberculosis Possible oxidoreductase 0.0015 0.0221 0.0379
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0015 0.0221 0.0379
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0608 0.0817
Schistosoma mansoni glutaminase 0.0316 0.665 0.665
Schistosoma mansoni cpg binding protein 0.0035 0.0648 0.0648
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0015 0.0221 0.023
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.1242 0.2549
Trichomonas vaginalis hypothetical protein 0.0223 0.4668 0.6994
Loa Loa (eye worm) retinol dehydrogenase 12 0.0015 0.0221 0.023
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0312 0.0575
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.0484 0.0947
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0015 0.0221 0.023
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0015 0.0221 0.023
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0004
Mycobacterium ulcerans glutaminase 0.0316 0.665 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0015 0.0221 0.023
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.4668 1
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0048
Brugia malayi CXXC zinc finger family protein 0.0033 0.0608 0.0817
Schistosoma mansoni cpg binding protein 0.0035 0.0648 0.0648
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0015 0.0221 0.0329
Onchocerca volvulus 0.0015 0.0221 0.2812
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0015 0.0221 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.1403 0.1403
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.0336 0.0257
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0015 0.0221 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.4668 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0015 0.0221 1
Schistosoma mansoni acetyl-CoA synthetase 0.0008 0.007 0.007
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.0484 0.0629
Mycobacterium leprae 3-OXOACYL-[ACYL-CARRIER PROTEIN] REDUCTASE FABG1 (3-KETOACYL-ACYL CARRIER PROTEIN REDUCTASE) (MYCOLIC ACID BIOSYNTHESIS A PROTEI 0.0015 0.0221 0.0329
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0008 0.007 0.0052
Loa Loa (eye worm) histone methyltransferase 0.001 0.0118 0.0072
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0015 0.0221 0.023
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.0312 0.0575
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.0336 0.0404
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.0484 0.09
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0015 0.0221 0.023
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0015 0.0221 0.0379
Mycobacterium ulcerans hypothetical protein 0.0027 0.0484 0.0629
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0015 0.0221 0.0221
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0074 0.0004
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.0336 0.0626
Brugia malayi glutaminase DH11.1 0.0316 0.665 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.0484 0.0629
Onchocerca volvulus 0.0033 0.0608 1
Mycobacterium ulcerans short chain dehydrogenase 0.0015 0.0221 0.023
Loa Loa (eye worm) glutaminase 0.0316 0.665 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0484 0.0629
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.4668 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.0484 0.0629
Loa Loa (eye worm) hypothetical protein 0.002 0.0336 0.0404
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0015 0.0221 0.3653

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.03 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
IC50 (ADMET) = 48 uM Inhibition of CYP3A4 (unknown origin) ChEMBL. 24107081
Inhibition (binding) = 63 % Inhibition of adenosine A1 receptor (unknown origin) at 30 uM ChEMBL. 24107081
Inhibition (binding) = 70 % Inhibition of adenosine A3 receptor (unknown origin) at 30 uM ChEMBL. 24107081
MIC (functional) = 0.391 uM Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 assessed as parasite growth inhibition after 7 days by Alamar Blue assay ChEMBL. 24107081
MIC (functional) > 25 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv expressing inhA G96V mutant assessed as parasite growth inhibition after 7 days by Alamar Blue assay ChEMBL. 24107081
MIC (functional) > 25 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv expressing inhA M103I mutant assessed as parasite growth inhibition after 7 days by Alamar Blue assay ChEMBL. 24107081
MIC (functional) > 25 uM Antitubercular activity against Mycobacterium tuberculosis H37Rv expressing inhA M103L mutant assessed as parasite growth inhibition after 7 days by Alamar Blue assay ChEMBL. 24107081
MIC (ADMET) > 100 uM Cytotoxicity against human A549 cells assessed as 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

Bibliographic References

1 literature reference was collected for this gene.

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