Detailed information for compound 1738695

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.34 | Formula: C24H21Cl2FN2O2
  • H donors: 1 H acceptors: 2 LogP: 5.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cc1cccc(n1)C(=O)NCC1CC1)OCc1ccc(cc1F)Cl
  • InChi: 1S/C24H21Cl2FN2O2/c25-18-8-9-23(31-14-16-6-7-19(26)12-21(16)27)17(10-18)11-20-2-1-3-22(29-20)24(30)28-13-15-4-5-15/h1-3,6-10,12,15H,4-5,11,13-14H2,(H,28,30)
  • InChiKey: NSYOWNMYXMUFHH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus prostaglandin E receptor 4 (subtype EP4) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 1 (subtype EP1) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 2 (subtype EP2) Starlite/ChEMBL References
Mus musculus prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
Mus musculus thromboxane A2 receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0754 1 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0513 0.6524 0.6524
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0555 0.7128 0.8956
Brugia malayi Metabotropic glutamate receptor precursor. 0.0613 0.7958 1
Loa Loa (eye worm) acyl-CoA desaturase 0.045 0.5611 0.5611
Onchocerca volvulus Poor gastrulation protein homolog 0.0099 0.0557 0.0859
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0061 0 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0513 0.6524 0.6524
Trypanosoma cruzi fatty acid desaturase, putative 0.0511 0.6488 1
Trypanosoma brucei fatty acid desaturase, putative 0.0511 0.6488 1
Onchocerca volvulus 0.0511 0.6488 1
Brugia malayi metabotropic glutamate receptor type 2 0.0299 0.343 0.4309
Plasmodium falciparum stearoyl-CoA desaturase 0.045 0.5611 0.5
Mycobacterium tuberculosis Probable conserved membrane protein 0.0061 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0061 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0061 0 0.5
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0061 0 0.5
Loa Loa (eye worm) glutamate receptor 0.0613 0.7958 0.7958
Loa Loa (eye worm) hypothetical protein 0.0099 0.0557 0.0557
Loa Loa (eye worm) glutamate receptor 0.0241 0.2599 0.2599
Mycobacterium ulcerans electron transfer protein FdxB 0.0061 0 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0697 0.9169 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1388 0.1388
Mycobacterium ulcerans hypothetical protein 0.0061 0 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0061 0 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.045 0.5611 0.8648
Schistosoma mansoni metabotropic glutamate receptor 0.0299 0.343 0.374
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0061 0 0.5
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0754 1 1
Echinococcus multilocularis GPCR, family 3, C terminal 0.0099 0.0557 0.0557
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0099 0.0557 0.07
Trypanosoma cruzi fatty acid desaturase, putative 0.045 0.5611 0.8648
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0061 0 0.5
Brugia malayi acyl-CoA desaturase 0.045 0.5611 0.705
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0061 0 0.5
Leishmania major stearic acid desaturase, putative 0.0511 0.6488 1
Brugia malayi Receptor family ligand binding region containing protein 0.0157 0.1388 0.1744
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0157 0.1388 0.1388
Onchocerca volvulus 0.0511 0.6488 1
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0099 0.0557 0.0859
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.045 0.5611 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0513 0.6524 0.7115
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0157 0.1388 0.1388
Echinococcus granulosus GPCR family 3 C terminal 0.0099 0.0557 0.0557
Schistosoma mansoni hypothetical protein 0.0099 0.0557 0.0608
Leishmania major fatty-acid desaturase, putative 0.0511 0.6488 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 11382 ml/min.Kg Intrinsic clearance in mouse liver microsomes ChEMBL. 23218714
Kd (binding) = 6.26 Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx ChEMBL. 23218714
Kd (binding) = 549 nM Antagonist activity at mouse EP1 receptor expressed in CHOK1 cells assessed as inhibition of 17PTPGE2-induced calcium influx ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse TP receptor ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse EP4 receptor ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse EP3 receptor ChEMBL. 23218714
Ki (binding) > 6 Antagonist activity at mouse EP2 receptor ChEMBL. 23218714

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.