Detailed information for compound 1513829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.866 | Formula: C19H16ClN3O4S
  • H donors: 4 H acceptors: 5 LogP: 0.98 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(Cc1cnc(s1)c1ccc(cc1Cl)O)N)Nc1ccccc1C(=O)O
  • InChi: 1S/C19H16ClN3O4S/c20-14-7-10(24)5-6-12(14)18-22-9-11(28-18)8-15(21)17(25)23-16-4-2-1-3-13(16)19(26)27/h1-7,9,15,24H,8,21H2,(H,23,25)(H,26,27)
  • InChiKey: XGHLSBKJJVJKFA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxycarboxylic acid receptor 2 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
Echinococcus multilocularis G-protein coupled receptor, putative hydroxycarboxylic acid receptor 2 363 aa 294 aa 20.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0815 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0815 0.5 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0815 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0815 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0815 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0815 0.5 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0815 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0815 0.5 0.5
Loa Loa (eye worm) carboxylesterase 0.0815 0.5 0.5
Echinococcus granulosus acetylcholinesterase 0.0815 0.5 0.5
Echinococcus granulosus carboxylesterase 5A 0.0815 0.5 0.5
Echinococcus multilocularis acetylcholinesterase 0.0815 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.93 uM Agonist activity at human recombinant GPR109A receptor expressed in CHO-K1 cells after 60 mins by [35S]GTPgammaS binding assay ChEMBL. 21185185
IC50 (binding) = 0.1 uM Displacement of [3H]nicotinic acid from human GPR109A receptor ChEMBL. 21185185
Ratio IC50 (binding) = 30 Ratio of IC50 for displacement of [3H]nicotinic acid from human GPR109A receptor to IC50 for displacement of [3H]nicotinic acid from human GPR109A receptor in presence of 4% human serum ChEMBL. 21185185

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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