Detailed information for compound 800742

Basic information

Technical information
  • TDR Targets ID: 800742
  • Name: 2-[(3-cyanophenyl)carbamoyl]benzoic acid
  • MW: 266.252 | Formula: C15H10N2O3
  • H donors: 2 H acceptors: 4 LogP: 2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cccc(c1)NC(=O)c1ccccc1C(=O)O
  • InChi: 1S/C15H10N2O3/c16-9-10-4-3-5-11(8-10)17-14(18)12-6-1-2-7-13(12)15(19)20/h1-8H,(H,17,18)(H,19,20)
  • InChiKey: QTUDIOZTVSGIKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[(3-cyanophenyl)amino]-oxomethyl]benzoic acid
  • A1666/0071031
  • Oprea1_059646
  • 2-{[(3-cyanophenyl)amino]carbonyl}benzoic acid
  • MLS000058855
  • SMR000069424
  • Oprea1_458929
  • ARONIS017074
  • AG-205/36762029

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0021 0.0206 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.0293 0.4065
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0025 0.0264 0.0831
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0039 0.0515 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.0321 0.6242
Loa Loa (eye worm) hypothetical protein 0.0125 0.1965 0.7499
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0784 0.3283
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.0206 0.172
Loa Loa (eye worm) hypothetical protein 0.0125 0.1965 0.7499
Mycobacterium ulcerans polyketide synthase 0.0026 0.0293 0.4065
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0039 0.0515 1
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.0598 1 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.0321 0.481
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0784 0.3283
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0022 0.0212 0.4119
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0125 0.1965 0.7338
Loa Loa (eye worm) solute carrier family 6 member 4 0.0125 0.1965 0.7499
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.0321 0.481
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0264 0.0242
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0025 0.0264 0.5131
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0026 0.0293 0.4065
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0167 0.3255
Mycobacterium ulcerans polyketide synthase 0.0028 0.0321 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0026 0.028 0.5436
Onchocerca volvulus 0.0025 0.0264 0.027
Treponema pallidum sodium- and chloride- dependent transporter 0.0125 0.1965 0.5
Brugia malayi hypothetical protein 0.0148 0.2357 0.897
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0021 0.0206 0.5374
Onchocerca volvulus 0.0046 0.0625 0.1946
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.0293 0.4065
Plasmodium vivax amine transporter, putative 0.0021 0.0206 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Onchocerca volvulus 0.0125 0.1965 0.818
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0784 0.3283
Echinococcus granulosus serotonin transporter 0.0125 0.1965 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0165 0.3708
Loa Loa (eye worm) hypothetical protein 0.0015 0.0097 0.0176
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.0219 0.4254
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.005 0.0694 0.2034
Toxoplasma gondii hypothetical protein 0.0021 0.0206 0.5374
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0136 0.2574
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.0206 0.172
Loa Loa (eye worm) fatty acid synthase 0.0026 0.0287 0.0923
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.0206 0.172
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.0321 0.481
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0784 0.3283
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0021 0.0206 0.5374
Loa Loa (eye worm) hypothetical protein 0.0044 0.0597 0.2138
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0784 0.3283
Loa Loa (eye worm) DEAH box polypeptide 35 0.0162 0.2604 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0021 0.0206 0.0604
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.0321 0.481
Mycobacterium ulcerans thioesterase TesA 0.0022 0.0219 0.2064
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0026 0.0293 0.0364
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0784 0.2409
Mycobacterium leprae Polyketide synthase Pks13 0.0039 0.0515 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0026 0.028 0.5436
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.0321 0.6242
Onchocerca volvulus Huntingtin homolog 0.0148 0.2357 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0021 0.0206 0.0604
Mycobacterium ulcerans polyketide synthase Pks13 0.0039 0.0515 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Loa Loa (eye worm) serotonin transporter b 0.0125 0.1965 0.7499
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0784 0.2867
Onchocerca volvulus Huntingtin homolog 0.0148 0.2357 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0125 0.1965 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.0293 0.4065
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.0219 0.2064
Brugia malayi Probable ATP-dependent helicase DHX35 0.0162 0.2604 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0026 0.0293 0.5702
Loa Loa (eye worm) hypothetical protein 0.0148 0.2357 0.9032
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0026 0.0293 0.4065
Loa Loa (eye worm) hypothetical protein 0.0162 0.2604 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.0321 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0293 0.5702
Mycobacterium ulcerans thioesterase 0.0022 0.0219 0.2064
Plasmodium vivax hypothetical protein, conserved 0.0021 0.0206 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0047 0.0652 0.2075
Toxoplasma gondii hypothetical protein 0.0021 0.0206 0.5374
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0026 0.0293 0.5702
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.01 0.1953
Mycobacterium ulcerans Type I modular polyketide synthase 0.0026 0.0293 0.4065
Loa Loa (eye worm) hypothetical protein 0.0125 0.1965 0.7499
Loa Loa (eye worm) hypothetical protein 0.0148 0.2357 0.9032
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0784 0.3283
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0027 0.0527
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0021 0.0206 0.5374
Loa Loa (eye worm) norepinephrine transporter 0.0125 0.1965 0.7499
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0784 0.3283
Schistosoma mansoni sodium/chloride dependent transporter 0.0125 0.1965 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.0321 0.481
Plasmodium falciparum amino acid transporter, putative 0.0021 0.0206 0.5
Echinococcus multilocularis serotonin transporter 0.0125 0.1965 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0206 0.0604
Plasmodium falciparum transporter, putative 0.0021 0.0206 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.0321 0.6242

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] ChEMBL. No reference

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.

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