Detailed information for compound 511312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.364 | Formula: C18H21NO4
  • H donors: 1 H acceptors: 3 LogP: 5.89 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCc1ccc(c(c1)O)Oc1ccccc1[N+](=O)[O-]
  • InChi: 1S/C18H21NO4/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)23-17-10-7-6-9-15(17)19(21)22/h6-7,9-13,20H,2-5,8H2,1H3
  • InChiKey: ASCHWJRXPZBPHV-UHFFFAOYSA-N  


Substructure search Similarity search

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
Chlamydia trachomatis enoyl-acyl-carrier protein 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
Trichomonas vaginalis hypothetical protein 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
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
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
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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0474 0.0474
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1453 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.017 0.5
Toxoplasma gondii exonuclease III APE 0.0019 0.017 0.017
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0474 0.0474
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.017 0.3574
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1453 1
Brugia malayi hypothetical protein 0.0025 0.0474 0.3266
Brugia malayi hypothetical protein 0.0035 0.0942 0.6483
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1453 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0942 0.6483
Schistosoma mansoni ap endonuclease 0.0019 0.017 0.1167
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1453 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0474 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.017 0.3574
Entamoeba histolytica hypothetical protein 0.0035 0.0942 1
Brugia malayi hypothetical protein 0.0016 0.0049 0.0336
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0942 0.6483
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.017 0.1167
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0474 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.017 0.017
Onchocerca volvulus 0.0015 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0474 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 1 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.017 0.017
Trichomonas vaginalis hypothetical protein 0.0223 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.017 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0942 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0474 0.3266
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.017 0.1167
Schistosoma mansoni hypothetical protein 0.0035 0.0942 0.6483
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.017 0.3574
Entamoeba histolytica hypothetical protein 0.0035 0.0942 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.017 0.3574
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0474 0.0474
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0474 0.0474
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.017 0.017
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0942 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.017 0.1167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1453 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.017 0.017
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0942 0.6483
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.017 0.1167
Schistosoma mansoni ap endonuclease 0.0019 0.017 0.1167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1453 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1453 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1453 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1453 1
Onchocerca volvulus 0.0015 0 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.017 0.18
Leishmania major hypothetical protein, conserved 0.0025 0.0474 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 1 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.017 0.017
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 1 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 1 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.255 Inhibition of Mycobacterium tuberculosis InhA LITERATURE. No reference
IC50 (binding) = 180 nM Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA ChEMBL. 18457948
IC50 (binding) = 180 nM Inhibition of 100 nM Mycobacterium tuberculosis H37RV InhA ChEMBL. 18457948
Ki (binding) = 1 nM Inhibition of Mycobacterium tuberculosis H37RV InhA ChEMBL. 18457948
Ki (binding) = 1 nM Inhibition of Mycobacterium tuberculosis H37RV InhA ChEMBL. 18457948
LogP = 5.5 Partition coefficient, log P of the compound ChEMBL. 18457948
MIC90 (functional) = 12.5 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis H37RV ChEMBL. 18457948
MIC90 (functional) = 12.5 ug ml-1 Antimicrobial activity against Mycobacterium tuberculosis H37RV ChEMBL. 18457948

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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