Detailed information for compound 1825285

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 476.582 | Formula: C29H33FN2O3
  • H donors: 1 H acceptors: 3 LogP: 4.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NC[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@H]([C@H]2/C=C/c2ccc(cn2)c2cccc(c2)F)[C@H](OC1=O)C
  • InChi: 1S/C29H33FN2O3/c1-17-28-26(11-9-24-8-7-21(16-32-24)20-4-3-5-23(30)13-20)25-10-6-19(15-31-18(2)33)12-22(25)14-27(28)29(34)35-17/h3-5,7-9,11,13,16-17,19,22,25-28H,6,10,12,14-15H2,1-2H3,(H,31,33)/b11-9+/t17-,19-,22+,25-,26+,27-,28+/m1/s1
  • InChiKey: XIVSCWPNPZHKHW-VSQDMGOOSA-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 coagulation factor II (thrombin) receptor 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
Brugia malayi acyl-CoA desaturase 0.1346 0.905 1
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0139 0.0789 0.5
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0139 0.0789 0.0789
Mycobacterium tuberculosis Probable conserved membrane protein 0.0139 0.0789 0.5
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0139 0.0789 0.5
Leishmania major fatty acid desaturase, putative 0.0139 0.0789 0.0789
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0139 0.0789 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0054 0.0206 0.0228
Onchocerca volvulus 0.1485 1 1
Mycobacterium tuberculosis Probable transmembrane alkane 1-monooxygenase AlkB (alkane 1-hydroxylase) (lauric acid omega-hydroxylase) (omega-hydroxylase) (f 0.0139 0.0789 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.1346 0.905 0.905
Trypanosoma cruzi fatty acid desaturase, putative 0.1346 0.905 0.905
Trypanosoma brucei fatty acid desaturase, putative 0.1485 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.1485 1 1
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0139 0.0789 0.0789
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0139 0.0789 0.5
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0139 0.0789 0.0789
Leishmania major delta-6 fatty acid desaturase 0.0139 0.0789 0.0789
Leishmania major delta-4 fatty acid desaturase 0.0139 0.0789 0.0789
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0139 0.0789 0.0789
Onchocerca volvulus 0.1485 1 1
Leishmania major delta-5 fatty acid desaturase 0.0139 0.0789 0.0789
Mycobacterium ulcerans electron transfer protein FdxB 0.0139 0.0789 1
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0139 0.0789 0.0789
Loa Loa (eye worm) fatty acid desaturase 0.0139 0.0789 0.0872
Loa Loa (eye worm) hypothetical protein 0.0139 0.0789 0.0872
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0139 0.0789 0.0789
Leishmania major fatty-acid desaturase, putative 0.1485 1 1
Leishmania major fatty acid desaturase, putative 0.0139 0.0789 0.0789
Brugia malayi Delta5 fatty acid desaturase 0.0139 0.0789 0.0872
Loa Loa (eye worm) acyl-CoA desaturase 0.1346 0.905 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0139 0.0789 0.5
Schistosoma mansoni fatty acid desaturase 0.0139 0.0789 0.5
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0139 0.0789 0.0789
Trypanosoma cruzi fatty acid desaturase, putative 0.0139 0.0789 0.0789
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0139 0.0789 0.0789
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0139 0.0789 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.1346 0.905 0.5
Trypanosoma brucei delta-4 fatty acid desaturase 0.0139 0.0789 0.0789
Brugia malayi Cytochrome P450 family protein 0.0054 0.0206 0.0228
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0139 0.0789 1
Leishmania major delta-12 fatty acid desaturase 0.0139 0.0789 0.0789
Loa Loa (eye worm) FAT-3 protein 0.0139 0.0789 0.0872
Brugia malayi Fatty acid desaturase family protein 0.0139 0.0789 0.0872
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0139 0.0789 0.5
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0139 0.0789 1
Brugia malayi Fatty acid desaturase family protein 0.0139 0.0789 0.0872
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0139 0.0789 0.0789
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0139 0.0789 0.0789
Echinococcus granulosus Fatty acid desaturase type 1 0.0139 0.0789 0.5
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0139 0.0789 0.0789
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0139 0.0789 1
Plasmodium falciparum stearoyl-CoA desaturase 0.1346 0.905 0.5
Mycobacterium ulcerans hypothetical protein 0.0139 0.0789 1
Mycobacterium ulcerans hypothetical protein 0.0139 0.0789 1
Loa Loa (eye worm) fatty acid desaturase 0.0139 0.0789 0.0872
Trypanosoma cruzi fatty acid desaturase, putative 0.0139 0.0789 0.0789

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 nM Displacement of [3H]haTRAP from PAR-1 isolated from human platelets by liquid scintillation counting analysis ChEMBL. 24900795

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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