Detailed information for compound 1819096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 511.673 | Formula: C29H37NO5S
  • H donors: 2 H acceptors: 4 LogP: 2.36 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(CN1CC(C1)C(=O)O)COc1c(C)cc(cc1C)CCC(=O)c1sc(c2c1C[C@@H]1[C@H]2C1(C)C)C
  • InChi: 1S/C29H37NO5S/c1-15-8-18(9-16(2)26(15)35-14-20(31)13-30-11-19(12-30)28(33)34)6-7-23(32)27-21-10-22-25(29(22,4)5)24(21)17(3)36-27/h8-9,19-20,22,25,31H,6-7,10-14H2,1-5H3,(H,33,34)/t20?,22-,25-/m1/s1
  • InChiKey: KGKIVXCNBXLMOF-VPYMBCGJSA-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 3 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 1 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
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0398 0.2042 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0398 0.2042 1
Onchocerca volvulus Putative sulfate transporter 0.0458 0.2623 0.5
Echinococcus granulosus carbonic anhydrase II 0.0398 0.2042 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0398 0.2042 1
Trichomonas vaginalis conserved hypothetical protein 0.1219 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.1219 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0398 0.2042 1
Plasmodium falciparum carbonic anhydrase 0.0187 0 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1109 0.8931 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0398 0.2042 0.5
Loa Loa (eye worm) carbonic anhydrase 3 0.0398 0.2042 1
Echinococcus multilocularis carbonic anhydrase II 0.0398 0.2042 1
Toxoplasma gondii hypothetical protein 0.0187 0 0.5
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0639 0.4379 0.1903
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0398 0.2042 0.5
Mycobacterium leprae Probable transmembrane transport protein 0.0529 0.331 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0398 0.2042 1
Onchocerca volvulus 0.0458 0.2623 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0398 0.2042 1
Leishmania major carbonic anhydrase-like protein 0.0398 0.2042 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 2 nM Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis ChEMBL. 24266709
EC50 (functional) = 1000 nM Agonist activity at human recombinant S1P3 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis ChEMBL. 24266709

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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