Detailed information for compound 318374

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.836 | Formula: C22H17ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 4.76 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)CCn1c(nc2c(c1=O)cccc2)c1ccccc1O
  • InChi: 1S/C22H17ClN2O2/c23-16-7-5-6-15(14-16)12-13-25-21(18-9-2-4-11-20(18)26)24-19-10-3-1-8-17(19)22(25)27/h1-11,14,26H,12-13H2
  • InChiKey: ZTRUWGIBGPKSGS-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 calcium-sensing receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127276 All targets in OG5_127276

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
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.05 0.7082 0.5
Brugia malayi thymidylate synthase 0.05 0.7082 0.7082
Echinococcus granulosus thymidylate synthase 0.05 0.7082 0.7082
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.05 0.7082 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.05 0.7082 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.05 0.7082 1
Loa Loa (eye worm) pre-B cell enhancing factor 0.0693 1 1
Brugia malayi hypothetical protein 0.0238 0.3134 0.3134
Loa Loa (eye worm) thymidylate synthase 0.05 0.7082 0.7082
Mycobacterium ulcerans thymidylate synthase 0.05 0.7082 0.5
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0693 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.2566 0.1265
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0693 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0238 0.3134 0.2941
Trichomonas vaginalis conserved hypothetical protein 0.0238 0.3134 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.05 0.7082 0.5
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0693 1 1
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.0129 0.1489 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.05 0.7082 1
Mycobacterium tuberculosis Hypothetical protein 0.0238 0.3134 0.2941
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.05 0.7082 0.6571
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.05 0.7082 0.5
Echinococcus multilocularis thymidylate synthase 0.05 0.7082 0.7082
Onchocerca volvulus 0.05 0.7082 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.05 0.7082 1
Treponema pallidum nicotinate phosphoribosyltransferase 0.0129 0.1489 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 uM Inhibitory concentration against human calcium receptor expressed in HEK 293 cells ChEMBL. 15745796
IC50 (binding) = 0.8 uM Inhibitory concentration against human calcium receptor expressed in HEK 293 cells ChEMBL. 15745796

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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