Detailed information for compound 1045435

Basic information

Technical information
  • TDR Targets ID: 1045435
  • Name: 2-[2-[(2-methylphenyl)amino]phenyl]acetic aci d
  • MW: 241.285 | Formula: C15H15NO2
  • H donors: 2 H acceptors: 2 LogP: 3.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)Cc1ccccc1Nc1ccccc1C
  • InChi: 1S/C15H15NO2/c1-11-6-2-4-8-13(11)16-14-9-5-3-7-12(14)10-15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
  • InChiKey: DSVYFSJGCZCDMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[(2-methylphenyl)amino]phenyl]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) ligand 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum LCCL domain-containing protein chemokine (C-X-C motif) ligand 8 99 aa 80 aa 25.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0042 0.174 0.1388
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.093 0.4065
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0023 0.067 0.2064
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0029 0.1027 0.6033
Onchocerca volvulus Fatty acid synthase homolog 0.005 0.2184 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.3343 0.306
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0016 0.0256 0.1505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2238 0.1908
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0028 0.093 0.178
Mycobacterium tuberculosis Probable thioesterase TesA 0.0023 0.067 0.3934
Loa Loa (eye worm) hypothetical protein 0.004 0.1614 0.4692
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0022 0.0625 0.172
Entamoeba histolytica hypothetical protein 0.0042 0.174 0.5
Loa Loa (eye worm) TAR-binding protein 0.007 0.3343 1
Mycobacterium leprae Polyketide synthase Pks13 0.0041 0.1703 1
Mycobacterium ulcerans polyketide synthase 0.0029 0.1027 0.481
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.093 0.4065
Schistosoma mansoni tar DNA-binding protein 0.007 0.3343 0.306
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2238 0.1908
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0022 0.0625 0.172
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0029 0.1027 0.6033
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0028 0.093 0.4065
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.1614 0.4111
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0028 0.093 0.4065
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0029 0.1027 0.481
Loa Loa (eye worm) hypothetical protein 0.0046 0.1992 0.5852
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.174 0.1388
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.093 0.5463
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.3343 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0028 0.093 0.5463
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0028 0.093 0.5463
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0041 0.1703 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.2654 0.7885
Brugia malayi TAR-binding protein 0.007 0.3343 1
Schistosoma mansoni hypothetical protein 0.004 0.1614 0.1258
Brugia malayi RNA recognition motif domain containing protein 0.007 0.3343 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0026 0.0828 0.2276
Mycobacterium leprae Probable polyketide synthase Pks1 0.0029 0.1027 0.481
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.2654 0.7653
Schistosoma mansoni tar DNA-binding protein 0.007 0.3343 0.306
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0026 0.0828 0.4861
Brugia malayi AMP-binding enzyme family protein 0.0026 0.0828 0.143
Loa Loa (eye worm) fatty acid synthase 0.0027 0.091 0.2527
Onchocerca volvulus 0.0048 0.2087 0.9285
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.2238 0.1908
Mycobacterium ulcerans thioesterase TesA 0.0023 0.067 0.2064
Mycobacterium ulcerans thioesterase 0.0023 0.067 0.2064
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.174 0.1388
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0027 0.0882 0.5182
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2238 0.1908
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0029 0.1027 0.481
Brugia malayi RNA binding protein 0.007 0.3343 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0408 0.0987
Entamoeba histolytica hypothetical protein 0.0042 0.174 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.002 0.049 0.288
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.2238 0.1908
Mycobacterium ulcerans polyketide synthase 0.0028 0.093 0.4065
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0027 0.0882 0.5182
Echinococcus multilocularis geminin 0.0188 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0243 0.0482
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.2238 0.6608
Mycobacterium ulcerans Type I modular polyketide synthase 0.0028 0.093 0.4065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2238 0.1908
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0052 0.2329 0.6545
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0022 0.0625 0.172
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0029 0.1027 0.481
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0023 0.0646 0.3792
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0029 0.1027 0.481
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.2654 0.7653
Echinococcus multilocularis tar DNA binding protein 0.007 0.3343 0.306
Entamoeba histolytica hypothetical protein 0.0042 0.174 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.2238 0.6237
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.2238 0.1908
Loa Loa (eye worm) RNA binding protein 0.007 0.3343 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.174 0.1388
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0028 0.093 0.4065
Toxoplasma gondii type I fatty acid synthase, putative 0.002 0.048 0.3708
Schistosoma mansoni tar DNA-binding protein 0.007 0.3343 0.306
Schistosoma mansoni tar DNA-binding protein 0.007 0.3343 0.306
Loa Loa (eye worm) hypothetical protein 0.0018 0.0408 0.0987
Brugia malayi hypothetical protein 0.0042 0.174 0.4537
Mycobacterium ulcerans polyketide synthase Pks13 0.0041 0.1703 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.2654 0.7885
Toxoplasma gondii type I fatty acid synthase, putative 0.0029 0.1027 1
Entamoeba histolytica hypothetical protein 0.0042 0.174 0.5
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0041 0.1703 1
Schistosoma mansoni hypothetical protein 0.0188 1 1
Echinococcus granulosus tar DNA binding protein 0.007 0.3343 0.306
Schistosoma mansoni hypothetical protein 0.0188 1 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0018 0.0382 0.2574
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0029 0.1027 0.6033

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) > 95 % Cytotoxicity against mouse L1.2 cells assessed as cell viability by trypan blue dye exclusion assay ChEMBL. 19560921
IC50 (binding) > 1000 nM Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay ChEMBL. 19560921

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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