Detailed information for compound 1781262

Basic information

Technical information
  • TDR Targets ID: 1781262
  • Name: 4-[(Z)-[2-[(2-fluorophenyl)amino]-4-oxo-1,3-t hiazol-5-ylidene]methyl]benzoic acid
  • MW: 342.344 | Formula: C17H11FN2O3S
  • H donors: 2 H acceptors: 3 LogP: 3.66 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N/C(=N/c2ccccc2F)/S/C/1=C\c1ccc(cc1)C(=O)O
  • InChi: 1S/C17H11FN2O3S/c18-12-3-1-2-4-13(12)19-17-20-15(21)14(24-17)9-10-5-7-11(8-6-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9-
  • InChiKey: SYCKPHBALHXMIR-ZROIWOOFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[(Z)-[2-[(2-fluorophenyl)amino]-4-oxo-thiazol-5-ylidene]methyl]benzoic acid
  • 4-[(Z)-[2-[(2-fluorophenyl)amino]-4-oxo-5-thiazolylidene]methyl]benzoic acid
  • 4-[(Z)-[2-[(2-fluorophenyl)amino]-4-keto-thiazol-5-ylidene]methyl]benzoic acid
  • 4-[2-(2-Fluoro-phenylimino)-4-oxo-thiazolidin-5-ylidenemethyl]-benzoic acid
  • BAS 02301157

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus G protein-coupled receptor 35 Starlite/ChEMBL References
Homo sapiens G protein-coupled receptor 35 Starlite/ChEMBL References
Rattus norvegicus G protein-coupled receptor GPR35 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
Schistosoma mansoni biogenic amine receptor G protein-coupled receptor GPR35   306 aa 248 aa 26.2 %
Echinococcus multilocularis allatostatin A receptor G protein-coupled receptor GPR35   306 aa 276 aa 23.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor G protein-coupled receptor GPR35   306 aa 288 aa 21.9 %
Echinococcus granulosus tachykinin peptides receptor 99D G protein-coupled receptor GPR35   306 aa 252 aa 21.8 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative G protein-coupled receptor GPR35   306 aa 287 aa 20.9 %
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor G protein-coupled receptor GPR35   306 aa 251 aa 19.9 %
Onchocerca volvulus G protein-coupled receptor GPR35   306 aa 285 aa 23.5 %
Loa Loa (eye worm) neuropeptide F receptor G protein-coupled receptor GPR35   306 aa 305 aa 19.3 %
Echinococcus granulosus neuropeptide Y receptor G protein-coupled receptor GPR35   306 aa 266 aa 24.1 %
Echinococcus granulosus neuropeptides capa receptor G protein-coupled receptor GPR35   306 aa 250 aa 20.4 %
Echinococcus granulosus allatostatin A receptor G protein-coupled receptor GPR35   306 aa 268 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative G protein-coupled receptor GPR35   306 aa 270 aa 23.3 %
Schistosoma mansoni neuropeptide receptor G protein-coupled receptor GPR35   306 aa 270 aa 22.6 %
Echinococcus multilocularis neuropeptides capa receptor G protein-coupled receptor GPR35   306 aa 250 aa 20.0 %
Echinococcus multilocularis neuropeptide Y receptor G protein-coupled receptor GPR35   306 aa 266 aa 23.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0311 0.5528 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0311 0.5528 0.5528
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Entamoeba histolytica hypothetical protein 0.0075 0 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0236 0.3766 0.3766
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0236 0.3766 0.3766
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0502 1 1
Echinococcus multilocularis beta adrenergic receptor kinase 0.0502 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0236 0.3766 0.6813
Schistosoma mansoni serine/threonine protein kinase 0.0311 0.5528 0.5528
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0236 0.3766 0.3766
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0236 0.3766 0.3766
Trichomonas vaginalis conserved hypothetical protein 0.0075 0 0.5
Echinococcus granulosus G protein coupled receptor kinase 1 0.0427 0.8238 0.8238
Schistosoma mansoni serine/threonine protein kinase 0.0502 1 1
Entamoeba histolytica hypothetical protein 0.0075 0 0.5
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0502 1 1
Entamoeba histolytica hypothetical protein 0.0075 0 0.5
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0427 0.8238 0.8238
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0075 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 7.59 Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay ChEMBL. 23713606
EC50 (binding) = 0.0032 uM Agonist activity at human GPR35 by Ca+2 release assay ChEMBL. 23888932
EC50 (binding) = 0.026 uM Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay ChEMBL. 23713606
EC50 (binding) = 8 uM Agonist activity at rat GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay ChEMBL. 23713606
EC50 (binding) = 17 uM Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay ChEMBL. 23713606

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

2 literature references were collected for this gene.

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