Detailed information for compound 1854935

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.901 | Formula: C24H27ClNO6P
  • H donors: 4 H acceptors: 4 LogP: 0.82 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(COP(=O)(O)O)(CCc1ccc(cc1)Oc1ccc(cc1)Cc1ccc(cc1)Cl)N
  • InChi: 1S/C24H27ClNO6P/c25-21-7-1-19(2-8-21)15-20-5-11-23(12-6-20)32-22-9-3-18(4-10-22)13-14-24(26,16-27)17-31-33(28,29)30/h1-12,27H,13-17,26H2,(H2,28,29,30)
  • InChiKey: LUGXTNVFSDBPSU-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
Homo sapiens sphingosine-1-phosphate receptor 1 Starlite/ChEMBL No references
Homo sapiens sphingosine-1-phosphate receptor 3 Starlite/ChEMBL No 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) eukaryotic-type carbonic anhydrase 0.0147 0.5458 1
Plasmodium vivax cyclin dependent kinase 7 (cdk7), putative 0.0121 0.3956 0.5
Echinococcus granulosus carbonic anhydrase II 0.0147 0.5458 1
Toxoplasma gondii cell-cycle-associated protein kinase, putative 0.0113 0.3483 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0147 0.5458 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0147 0.5458 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0147 0.5458 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0224 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.2495 0.5
Schistosoma mansoni carbonic anhydrase 0.0224 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.5458 0.5458
Mycobacterium ulcerans carbonic anhydrase 0.0224 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0147 0.5458 1
Trichomonas vaginalis conserved hypothetical protein 0.0097 0.2495 0.5
Leishmania major carbonic anhydrase family protein, putative 0.0224 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0147 0.5458 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0147 0.5458 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0147 0.5458 0.5458
Loa Loa (eye worm) carbonic anhydrase 3 0.0147 0.5458 1
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0127 0.4282 1
Plasmodium falciparum MO15-related protein kinase 0.0121 0.3956 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 254 nM Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay ChEMBL. No reference
EC50 (binding) = 1711 nM Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay ChEMBL. No reference

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

No literature references available for this target.

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