Detailed information for compound 109546

Basic information

Technical information
  • TDR Targets ID: 109546
  • Name: 3-cyanobenzoic acid
  • MW: 147.131 | Formula: C8H5NO2
  • H donors: 1 H acceptors: 3 LogP: 1.17 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)C(=O)O
  • InChi: 1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
  • InChiKey: GYLKKXHEIIFTJH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1877-72-1
  • 157163_ALDRICH
  • 3-Carboxybenzonitrile
  • Benzoic acid, 3-cyano-
  • EINECS 217-511-1
  • m-Cyanobenzoic acid
  • Isophthalic acid mononitrile
  • Enamine_005492
  • InChI=1/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11
  • Benzoic acid, m-cyano-
  • T0517-5210
  • AIDS-169353
  • AIDS169353

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 cyclin dependent kinase 9 0.0053 0.1356 0.1918
Loa Loa (eye worm) TK/KIN16 protein kinase 0.002 0.0172 0.0172
Schistosoma mansoni serine/threonine protein kinase 0.009 0.2663 0.3766
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0074 0.209 0.5949
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0038 0.0825 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0018 0.0113 0.0323
Echinococcus multilocularis roundabout 2 0.0018 0.0113 0.016
Onchocerca volvulus 0.0051 0.1291 0.5
Entamoeba histolytica hypothetical protein 0.0051 0.1291 0.3674
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0035 0.0706 0.2008
Brugia malayi Fibronectin type III domain containing protein 0.0018 0.0113 0.0323
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0214 0.7072 1
Echinococcus multilocularis Immunoglobulin 0.0018 0.0113 0.016
Schistosoma mansoni vesicular amine transporter 0.0018 0.0113 0.016
Schistosoma mansoni nephrin 0.0018 0.0113 0.016
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0038 0.0825 0.2348
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0214 0.7072 1
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0074 0.209 0.2956
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0018 0.0113 0.016
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0038 0.0825 0.2348
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0114 0.3514 1
Echinococcus granulosus twitchin 0.0019 0.0145 0.0205
Loa Loa (eye worm) phosphatidylinositol 3 0.0191 0.6247 0.6247
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Loa Loa (eye worm) replication-associated protein 0.0051 0.1291 0.1291
Brugia malayi cyclin-dependent kinase 7 homolog 0.0099 0.2988 0.8503
Onchocerca volvulus 0.0051 0.1291 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0053 0.1356 0.386
Loa Loa (eye worm) hypothetical protein 0.0051 0.1291 0.1291
Entamoeba histolytica hypothetical protein 0.0051 0.1291 0.3674
Echinococcus multilocularis neuroglian 0.0018 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Entamoeba histolytica hypothetical protein 0.0051 0.1291 0.3674
Echinococcus multilocularis cyclin dependent kinase 7 0.009 0.2663 0.3766
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.01 0.3032 0.8629
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0038 0.0825 0.2348
Echinococcus granulosus cyclin dependent kinase 9 0.0053 0.1356 0.1918
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0078 0.2249 0.6399
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0114 0.3514 1
Echinococcus granulosus defective proboscis extension response 0.0018 0.0113 0.016
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0114 0.3514 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0091 0.2689 0.7652
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0038 0.0825 0.1167
Brugia malayi cyclin-dependent kinase 9 0.0053 0.1356 0.386
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0114 0.3514 1
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0015 0 0.5
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.209 0.209
Echinococcus granulosus neuroglian 0.0018 0.0113 0.016
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0114 0.3514 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0038 0.0825 0.2348
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0015 0 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0111 0.3394 0.966
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0825 0.2348
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0038 0.0825 0.2348
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.0015 0 0.5
Schistosoma mansoni kinase 0.0053 0.1356 0.1918
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.009 0.2663 0.2663
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Echinococcus multilocularis cyclin dependent kinase 9 0.0062 0.1681 0.2377
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0114 0.3514 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0051 0.1265 0.3601
Entamoeba histolytica hypothetical protein 0.0091 0.2689 0.7652
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.1356 0.1918
Brugia malayi Immunoglobulin I-set domain containing protein 0.002 0.0172 0.0488
Loa Loa (eye worm) replication-associated protein 0.0051 0.1291 0.1291
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0114 0.3514 1
Onchocerca volvulus 0.0051 0.1291 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Echinococcus granulosus cyclin dependent kinase 7 0.009 0.2663 0.3766
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0053 0.1356 0.1356
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0706 0.0706
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0038 0.0825 0.2348
Loa Loa (eye worm) replication-associated protein 0.0051 0.1291 0.1291
Onchocerca volvulus 0.0051 0.1291 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0897 0.0897
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0018 0.0113 0.016
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0214 0.7072 1
Brugia malayi hypothetical protein 0.0018 0.0113 0.0323
Echinococcus multilocularis Immunoglobulin 0.0018 0.0113 0.016
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0078 0.2249 0.6399
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0018 0.0113 0.016
Leishmania major phosphatidylinositol 3-kinase, putative 0.0015 0 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0018 0.0113 0.016
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0015 0 0.5
Echinococcus granulosus cyclin dependent kinase 9 0.0062 0.1681 0.2377
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0113
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0074 0.209 0.2956
Schistosoma mansoni cell adhesion molecule 0.0018 0.0113 0.016
Schistosoma mansoni serine/threonine protein kinase 0.009 0.2663 0.3766
Onchocerca volvulus 0.0051 0.1291 0.5
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0055 0.1423 1
Echinococcus granulosus Immunoglobulin 0.0018 0.0113 0.016
Echinococcus granulosus roundabout 2 0.0018 0.0113 0.016

Activities

Activity type Activity value Assay description Source Reference
Hammett constant (ADMET) = 0.56 Hammett constant was evaluated ChEMBL. 8667357
Hammett constant (binding) = 0.56 Hammett constant was determined ChEMBL. 8411009
Inhibition (binding) = 0 % In vitro inhibitory activity against H1N9 strain of Influenza neuraminidase (membrane) at 7 mM concentration ChEMBL. 9406595
Inhibition (binding) = 0 % In vitro inhibitory activity against H1N9 strain of Influenza neuraminidase (membrane) at 7 mM concentration ChEMBL. 9406595
Log M (ADMET) = 0.69 Concentration of the drug in the liver of rat ChEMBL. 1527790
Log M (ADMET) = 0.95 Concentration of the drug in the kidney of rat ChEMBL. 1527790
logD (ADMET) = 1.65 Partition coefficient (logD2.0) ChEMBL. 1527790

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

4 literature references were collected for this gene.

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