Detailed information for compound 510466

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.84 | Formula: C21H19ClN2O3
  • H donors: 1 H acceptors: 2 LogP: 2.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(c(c1)Cl)Cn1ccc(cc1=O)OCc1ccccc1
  • InChi: 1S/C21H19ClN2O3/c1-15(25)23-18-8-7-17(20(22)11-18)13-24-10-9-19(12-21(24)26)27-14-16-5-3-2-4-6-16/h2-12H,13-14H2,1H3,(H,23,25)
  • InChiKey: JYAIMARCLUWEQU-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
Bacillus subtilis (strain 168) Enoyl-[acyl-carrier-protein] reductase [NADH] Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Plasmodium knowlesi enoyl-acyl carrier reductase, putative 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
Toxoplasma gondii enoyl-acyl carrier reductase ENR 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
Plasmodium vivax enoyl-acyl carrier protein 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 261 aa 26.8 %
Candida albicans NAD-dependent D-arabinitol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 229 aa 24.5 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 260 aa 26.2 %
Mycobacterium tuberculosis Possible oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 267 aa 25.5 %
Dictyostelium discoideum hypothetical protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 273 aa 25.3 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 259 aa 26.6 %
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 262 aa 24.8 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 260 aa 26.5 %
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 269 aa 24.5 %
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 283 aa 24.7 %
Dictyostelium discoideum hypothetical protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 281 aa 20.3 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 259 aa 28.6 %
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 273 aa 22.0 %
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 267 aa 21.7 %
Candida albicans short-chain alcohol dehydrogenase superfamily Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 265 aa 26.0 %
Mycobacterium tuberculosis Probable oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 258 aa 24.8 %
Candida albicans similar to SOU1 but not required for sorbose utilization Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 262 aa 26.3 %
Dictyostelium discoideum glucose/ribitol dehydrogenase family protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 207 aa 19.3 %
Loa Loa (eye worm) oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 264 aa 22.0 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 257 aa 29.6 %
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 273 aa 21.6 %
Trypanosoma brucei pteridine reductase 1 Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 282 aa 24.8 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 238 aa 24.4 %
Brugia malayi dehydrogenases, short chain protein 9 Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 251 aa 25.9 %
Dictyostelium discoideum hypothetical protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 213 aa 25.8 %
Mycobacterium ulcerans oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 260 aa 27.3 %
Schistosoma japonicum ko:K00120 Dehydrogenase/reductase (SDR family) member 1 [EC:1.1.-.-], putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 211 aa 28.9 %
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 210 aa 20.0 %
Toxoplasma gondii short chain dehydrogenase family protein, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 249 aa 24.1 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 248 aa 22.2 %
Mycobacterium ulcerans 3-ketoacyl-ACP reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 260 aa 24.6 %
Candida albicans similar to Sou1p but not required for sorbose utilization Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 262 aa 26.3 %
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 273 aa 21.6 %
Schistosoma mansoni short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 262 aa 24.8 %
Dictyostelium discoideum hypothetical protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 268 aa 22.8 %
Trypanosoma cruzi NAD(P)-dependent oxidoreductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 271 aa 25.1 %
Candida albicans similar to bacterial reductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 265 aa 26.0 %
Candida albicans sorbose utilization/short-chain alcohol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 260 aa 25.0 %
Trypanosoma cruzi NAD(P)-dependent oxidoreductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 271 aa 24.7 %
Candida albicans sorbose utilization/short-chain alcohol dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 260 aa 25.0 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 256 aa 24.6 %
Mycobacterium tuberculosis Possible 20-beta-hydroxysteroid dehydrogenase FabG3 (cortisone reductase) ((R)-20-hydroxysteroid dehydrogenase) Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 237 aa 27.0 %
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 273 aa 23.1 %
Mycobacterium ulcerans short chain dehydrogenase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 243 aa 25.9 %
Onchocerca volvulus Farnesyl pyrophosphate synthase homolog Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 251 aa 26.7 %
Mycobacterium tuberculosis Probable oxidoreductase Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 263 aa 27.4 %
Trypanosoma congolense pteridine reductase 1 Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 281 aa 23.8 %
Loa Loa (eye worm) hypothetical protein Enoyl-[acyl-carrier-protein] reductase [NADH]   258 aa 209 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0055 1
Mycobacterium leprae PROBABLE DIHYDRODIPICOLINATE SYNTHASE DAPA (DHDPS) (DIHYDRODIPICOLINATE SYNTHETASE) 0.0113 0.0439 0.0439
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0055 1
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0055 1
Onchocerca volvulus 0.0015 0 0.5
Chlamydia trachomatis 4-hydroxy-tetrahydrodipicolinate synthase 0.0113 0.0439 0.4716
Schistosoma mansoni hypothetical protein 0.0027 0.0055 1
Echinococcus granulosus carbonic anhydrase 0.0027 0.0055 1
Trichomonas vaginalis hypothetical protein 0.0223 0.0931 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0055 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.0055 1
Mycobacterium ulcerans dihydrodipicolinate synthase 0.0113 0.0439 0.0439
Toxoplasma gondii hypothetical protein 0.0027 0.0055 0.0591
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0055 1
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0055 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 0.0931 1
Mycobacterium tuberculosis Probable dihydrodipicolinate synthase DapA (DHDPS) (dihydrodipicolinate synthetase) 0.0113 0.0439 0.0439
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.0055 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0027 0.0055 1
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0055 1
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0055 1
Mycobacterium tuberculosis Malate synthase G GlcB 0.2253 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0027 0.0055 1
Echinococcus granulosus carbonic anhydrase 0.0027 0.0055 1
Loa Loa (eye worm) carbonic anhydrase 3 0.0027 0.0055 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0015 0 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.0055 1
Leishmania major carbonic anhydrase-like protein 0.0027 0.0055 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 0.0931 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0027 0.0055 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0055 1
Echinococcus granulosus carbonic anhydrase II 0.0027 0.0055 1
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0055 1
Echinococcus granulosus carbonic anhydrase 0.0027 0.0055 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 0.0931 0.0931
Schistosoma mansoni carbonic anhydrase 0.0027 0.0055 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.0055 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0055 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0027 0.0055 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 0.0931 0.0931
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0027 0.0055 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0055 1
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0055 1
Mycobacterium ulcerans dihydrodipicolinate synthase DapA 0.0113 0.0439 0.0439
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 0.0931 0.0931
Toxoplasma gondii dihydrodipicolinate synthase 0.0113 0.0439 0.4716
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0027 0.0055 1
Wolbachia endosymbiont of Brugia malayi dihydrodipicolinate synthase 0.0113 0.0439 0.4716
Echinococcus multilocularis carbonic anhydrase II 0.0027 0.0055 1
Plasmodium falciparum carbonic anhydrase 0.0027 0.0055 0.0591
Mycobacterium ulcerans malate synthase G 0.2253 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 0.0931 1
Onchocerca volvulus 0.0015 0 0.5
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 0.0931 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0223 0.0931 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.8 uM Inhibition of Bacillus anthracis Enoyl ACP reductase ChEMBL. 18499454
IC50 (binding) = 1.8 uM Inhibition of Bacillus anthracis Enoyl ACP reductase ChEMBL. 18499454
MIC (functional) > 80 ug ml-1 Antibacterial activity against Bacillus anthracis dANR ChEMBL. 18499454

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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