Detailed information for compound 1824903

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.587 | Formula: C26H35N5O5
  • H donors: 3 H acceptors: 6 LogP: 2.77 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(=O)NC[C@@H](COc1c(C)cc(cc1CC)c1nnc(o1)c1cc(C)nc(c1)N(CC)CC)O
  • InChi: 1S/C26H35N5O5/c1-6-18-11-19(9-16(4)24(18)35-15-21(33)13-27-23(34)14-32)25-29-30-26(36-25)20-10-17(5)28-22(12-20)31(7-2)8-3/h9-12,21,32-33H,6-8,13-15H2,1-5H3,(H,27,34)/t21-/m0/s1
  • InChiKey: KGGBXWDMVFELTO-NRFANRHFSA-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 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
Schistosoma mansoni carbonic anhydrase 0.0147 0.0007 0.0007
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0477 0.0219 0.0219
Mycobacterium ulcerans carbonic anhydrase 0.0147 0.0007 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0281 0.0093 0.0093
Schistosoma mansoni carbonic anhydrase-related 0.0281 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0281 0.0093 0.0093
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0281 0.0093 0.0093
Entamoeba histolytica carbonic anhydrase, putative 0.0147 0.0007 0.5
Echinococcus multilocularis carbonic anhydrase 0.0281 0.0093 0.0093
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0281 0.0093 0.0093
Echinococcus multilocularis carbonic anhydrase II 0.0477 0.0219 0.0219
Loa Loa (eye worm) carbonic anhydrase 3 0.0477 0.0219 0.0219
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0281 0.0093 0.0093
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0477 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.0281 0.0093 0.0093
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0477 0.0219 0.0219
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0281 0.0093 0.0093
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0136 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0281 0.0093 0.0093
Chlamydia trachomatis dihydrofolate reductase 0.0136 0 0.5
Echinococcus granulosus carbonic anhydrase 0.0281 0.0093 0.0093
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0477 0.0219 0.0219
Schistosoma mansoni carbonic anhydrase 0.0281 0.0093 0.0093
Echinococcus multilocularis carbonic anhydrase 0.0281 0.0093 0.0093
Schistosoma mansoni hypothetical protein 0.0281 0.0093 0.0093
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0147 0.0007 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0281 0.0093 0.0093
Echinococcus multilocularis carbonic anhydrase 0.0281 0.0093 0.0093
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 1.5725 1 1
Toxoplasma gondii hypothetical protein 0.0281 0.0093 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0477 0.0219 0.5
Leishmania major carbonic anhydrase-like protein 0.0477 0.0219 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0477 0.0219 0.0219
Schistosoma mansoni carbonic anhydrase-related 0.0281 0.0093 0.0093
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0477 0.0219 0.0219
Echinococcus granulosus alpha 16 mannosyl glycoprotein 1.5725 1 1
Plasmodium falciparum carbonic anhydrase 0.0281 0.0093 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0477 0.0219 0.5
Loa Loa (eye worm) hypothetical protein 0.0662 0.0337 0.0337
Schistosoma mansoni carbonic anhydrase-related 0.0281 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 1.5725 1 1
Echinococcus granulosus carbonic anhydrase 0.0281 0.0093 0.0093
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 1.5725 1 1
Echinococcus granulosus carbonic anhydrase II 0.0477 0.0219 0.0219

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 7.9 nM Agonist activity at human recombinant S1PR1 expressed in CHO cell membranes assessed as [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount analysis ChEMBL. 27061986

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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