Detailed information for compound 1984136

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.931 | Formula: C22H29ClN2O2
  • H donors: 3 H acceptors: 2 LogP: 2.64 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC[C@H](c1cc(C)c(c(c1)C)Cl)Nc1ccc(c(c1)CNCCC(=O)O)C
  • InChi: 1S/C22H29ClN2O2/c1-5-20(17-10-15(3)22(23)16(4)11-17)25-19-7-6-14(2)18(12-19)13-24-9-8-21(26)27/h6-7,10-12,20,24-25H,5,8-9,13H2,1-4H3,(H,26,27)/t20-/m1/s1
  • InChiKey: RFSPCEJTXAVJPJ-HXUWFJFHSA-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

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) transcription factor SMAD2 0.0139 0.6896 1
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.3423 0.4963
Brugia malayi RNA binding protein 0.0074 0.3423 0.4963
Loa Loa (eye worm) TAR-binding protein 0.0074 0.3423 0.4963
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3423 0.3423
Echinococcus multilocularis geminin 0.0197 1 1
Echinococcus granulosus tar DNA binding protein 0.0074 0.3423 0.3423
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.6896 1
Brugia malayi MH2 domain containing protein 0.0139 0.6896 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.3423 0.4963
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3423 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0074 0.3423 0.3423
Schistosoma mansoni hypothetical protein 0.0197 1 1
Brugia malayi TAR-binding protein 0.0074 0.3423 0.4963
Echinococcus multilocularis tar DNA binding protein 0.0074 0.3423 0.3423
Schistosoma mansoni hypothetical protein 0.0197 1 1
Loa Loa (eye worm) RNA binding protein 0.0074 0.3423 0.4963

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.2 nM BindingDB_Patents: Receptor Calcium FLIPR Antagonist Assay. The assay measures intracellular changes of Ca2+ mediated by the synthetic probing agonist 3-{[2-(2-Trifluoromethyl-biphenyl-4-yl)-benzo[b]thiophen-5-ylmethyl]-amino}-propionic acid (GNF-AC-1) in the HeLa-S1P1/Galpha16 cell clone 1: HeLa (human cervix carcinoma, ATCC CCL2) cells stably expressing N-terminally myc-tagged human S1P1 receptors (GenBank accession No. NM001400; UNIPROT P21453) and promiscuous Galpha16 protein (GenBank accession number M63904, Swissprot P30679) are cultured at 37 C., 5% CO2, and 95% relative humidity. The cells are plated in 384 well black plates (10'000 cells per well). After 24 hours the cells are loaded with Fluo-4-AM (1.6 uM in HBSS and 2.5 mM probenicid) for 1 hour at 37 C. After washing, the cells are transferred to the FLIPR. The test compounds are added at different concentrations (<=100 uM) in HBSS in the presence of 0.1% BSA and changes in fluorescence are recorded (indication of agonism). 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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