Detailed information for compound 75364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 445.636 | Formula: C30H39NO2
  • H donors: 1 H acceptors: 3 LogP: 8.07 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCC/C=C\C[C@@H]1C2CCC([C@@]1(CCCCCc1ccccc1)c1cccnc1)C2
  • InChi: 1S/C30H39NO2/c32-29(33)17-9-2-1-8-16-28-25-18-19-26(22-25)30(28,27-15-11-21-31-23-27)20-10-4-7-14-24-12-5-3-6-13-24/h1,3,5-6,8,11-13,15,21,23,25-26,28H,2,4,7,9-10,14,16-20,22H2,(H,32,33)/b8-1-/t25?,26?,28-,30+/m1/s1
  • InChiKey: ZGWGWOFPXXCIAL-MKCIBESISA-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 thromboxane A synthase 1 (platelet) 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
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6875 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.6622 0.9623 1
Leishmania major thymidylate kinase-like protein 0.03 0.0207 0.0207
Trichomonas vaginalis thymidine kinase, putative 0.0259 0.0146 0.0327
Loa Loa (eye worm) thymidylate kinase 0.03 0.0207 0.0215
Trypanosoma brucei thymidylate kinase, putative 0.03 0.0207 0.0207
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0476 0.0469 0.0278
Treponema pallidum thymidylate kinase (tmk) 0.03 0.0207 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.6622 0.9623 1
Trypanosoma brucei thymidylate kinase, putative 0.03 0.0207 0.0207
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.6622 0.9623 1
Schistosoma mansoni dihydrofolate reductase 0.0476 0.0469 0.0397
Echinococcus multilocularis thymidylate kinase 0.03 0.0207 0.0215
Trypanosoma brucei RNA helicase, putative 0.0222 0.0091 0.0091
Entamoeba histolytica Thymidylate kinase, putative 0.03 0.0207 1
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0377 0.0322 0.0322
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0377 0.0322 0.0322
Brugia malayi Dihydrofolate reductase 0.0476 0.0469 0.0488
Brugia malayi dihydrofolate reductase family protein 0.0476 0.0469 0.0488
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6875 1 1
Loa Loa (eye worm) thymidylate synthase 0.6622 0.9623 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.162 0.2173 0.2088
Trypanosoma brucei thymidine kinase 0.0259 0.0146 0.0146
Schistosoma mansoni hypothetical protein 0.03 0.0207 0.0122
Trichomonas vaginalis conserved hypothetical protein 0.315 0.4452 1
Trypanosoma cruzi thymidylate kinase, putative 0.03 0.0207 0.0207
Trichomonas vaginalis thymidylate kinase, putative 0.03 0.0207 0.0465
Brugia malayi thymidylate synthase 0.6622 0.9623 1
Echinococcus granulosus thymidylate kinase 0.03 0.0207 0.0215
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.03 0.0207 0.5
Leishmania major thymidine kinase, putative 0.0259 0.0146 0.0146
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0476 0.0469 0.0278
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.162 0.2173 0.2088
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.162 0.2173 0.2088
Mycobacterium tuberculosis 4,9-DHSA hydrolase 0.0465 0.0453 0.0261
Onchocerca volvulus Putative thymidylate kinase 0.03 0.0207 0.0215
Mycobacterium ulcerans thymidylate synthase 0.6622 0.9623 1
Trypanosoma cruzi thymidine kinase, putative 0.0259 0.0146 0.0146
Brugia malayi hypothetical protein 0.315 0.4452 0.4627
Chlamydia trachomatis dihydrofolate reductase 0.0476 0.0469 1
Mycobacterium tuberculosis Hypothetical protein 0.315 0.4452 0.4509
Trypanosoma cruzi thymidine kinase, putative 0.0259 0.0146 0.0146
Echinococcus multilocularis dihydrofolate reductase 0.0476 0.0469 0.0488
Echinococcus granulosus thymidylate synthase 0.6622 0.9623 1
Trichomonas vaginalis thymidine kinase, putative 0.0259 0.0146 0.0327
Trichomonas vaginalis thymidylate kinase, putative 0.03 0.0207 0.0465
Echinococcus granulosus dihydrofolate reductase 0.0476 0.0469 0.0488
Echinococcus multilocularis thymidylate synthase 0.6622 0.9623 1
Loa Loa (eye worm) dihydrofolate reductase 0.0476 0.0469 0.0488
Onchocerca volvulus 0.6622 0.9623 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6875 1 1
Trichomonas vaginalis thymidine kinase, putative 0.0259 0.0146 0.0327
Trypanosoma cruzi thymidylate kinase, putative 0.03 0.0207 0.0207
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6875 1 1
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.0472 0.0464 0.0273
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0377 0.0322 0.0322
Brugia malayi thymidylate kinase 0.03 0.0207 0.0215
Schistosoma mansoni thymidylate kinase 0.03 0.0207 0.0122
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.315 0.4452 0.4452
Giardia lamblia CDC8 0.03 0.0207 1
Schistosoma mansoni thymidylate kinase 0.03 0.0207 0.0122
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0476 0.0469 0.0278
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0377 0.0322 0.0322
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6875 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.79 uM In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid ChEMBL. 1829485
IC50 (binding) = 0.79 uM In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid ChEMBL. 1829485
IC50 (functional) = 1.5 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of washed human platelets ChEMBL. 1829485
IC50 (functional) = 1.5 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of washed human platelets ChEMBL. 1829485

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1829485

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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