Detailed information for compound 945183

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.847 | Formula: C21H13ClF6N2O5S
  • H donors: 1 H acceptors: 5 LogP: 5.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(cnc1N(S(=O)(=O)c1ccc(cc1)C(=O)O)Cc1ccc(cc1)OC(F)(F)F)C(F)(F)F
  • InChi: 1S/C21H13ClF6N2O5S/c22-17-9-14(20(23,24)25)10-29-18(17)30(11-12-1-5-15(6-2-12)35-21(26,27)28)36(33,34)16-7-3-13(4-8-16)19(31)32/h1-10H,11H2,(H,31,32)
  • InChiKey: IJGQFZYYEHCCIZ-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 transient receptor potential cation channel, subfamily A, member 1 Starlite/ChEMBL References
Rattus norvegicus Transient receptor potential cation channel subfamily V member 4 Starlite/ChEMBL References
Rattus norvegicus Transient receptor potential cation channel subfamily M member 8 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily V, member 4 Starlite/ChEMBL References
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Starlite/ChEMBL References
Homo sapiens transient receptor potential cation channel, subfamily M, member 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma mansoni transient receptor potential cation channel subfamily A member Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis transient receptor potential cation channel Transient receptor potential cation channel subfamily M member 8   1104 aa 1095 aa 25.2 %
Schistosoma mansoni transient receptor potential cation channel subfamily m member Transient receptor potential cation channel subfamily M member 8   1104 aa 1070 aa 24.6 %
Echinococcus granulosus transient receptor potential cation channel Transient receptor potential cation channel subfamily M member 8   1104 aa 1098 aa 25.1 %
Echinococcus granulosus transient receptor potential cation channel transient receptor potential cation channel, subfamily M, member 8 1104 aa 1115 aa 24.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) kinesin-like protein KLP2 0.1078 0.1272 1
Echinococcus multilocularis kinesin family 1 0.8301 1 1
Echinococcus granulosus transient receptor potential cation channel 0.0409 0.0464 0.0464
Echinococcus multilocularis transient receptor potential cation channel 0.041 0.0464 0.0464
Echinococcus granulosus ankyrin repeat protein 0.0384 0.0433 0.0433
Entamoeba histolytica kinesin, putative 0.1078 0.1272 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0026 0.000000007299 0.000000007299
Toxoplasma gondii kinesin motor domain-containing protein 0.1078 0.1272 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0026 0.000000007299 0.000000007299
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0384 0.0433 0.0498
Brugia malayi Kinesin motor domain containing protein 0.1078 0.1272 1
Echinococcus multilocularis ankyrin repeat protein 0.0384 0.0433 0.0433
Plasmodium vivax kinesin-5 0.1078 0.1272 0.5
Schistosoma mansoni hypothetical protein 0.7222 0.8697 1
Schistosoma mansoni kinesin eg-5 0.1078 0.1272 0.1463
Giardia lamblia Kinesin-5 0.1078 0.1272 0.5
Plasmodium falciparum kinesin-5 0.1078 0.1272 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) < 7 ml/min.kg Intrinsic clearance in human liver microsomes ChEMBL. 25455182
IC50 (binding) = 5.8 nM Antagonist activity at rat TRPM8 assessed as inhibition of menthol induced Ca2+ influx by cell-based assay ChEMBL. 25455182
IC50 (binding) = 8.3 nM Antagonist activity at human TRPM8 expressed in HEK293 cells assessed as inhibition of menthol induced Ca2+ influx ChEMBL. 25455182
IC50 (binding) > 3 uM Antagonist activity at human TRPV4 expressed in HEK293 cells assessed as inhibition of hypotonic solution-induced Ca2+ influx ChEMBL. 25455182
IC50 (binding) > 3 uM Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx ChEMBL. 25455182
IC50 (binding) > 10 uM Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx ChEMBL. 25455182
IC50 (binding) > 10 uM Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced Ca2+ influx ChEMBL. 25455182
IC50 (binding) > 10 uM Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced Ca2+ influx ChEMBL. 25455182

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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