Detailed information for compound 277047

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.65 | Formula: C30H40N2O4
  • H donors: 1 H acceptors: 3 LogP: 2.26 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(cc2)c2cnccc2C)CC[C@@H]1N1CCCCCC1
  • InChi: 1S/C30H40N2O4/c1-23-16-17-31-21-26(23)25-12-10-24(11-13-25)22-36-28-15-14-27(32-18-6-2-3-7-19-32)30(28)35-20-8-4-5-9-29(33)34/h4,8,10-13,16-17,21,27-28,30H,2-3,5-7,9,14-15,18-20,22H2,1H3,(H,33,34)/b8-4-/t27-,28+,30+/m0/s1
  • InChiKey: WPBWMPUZDXLQIX-NILCVCNASA-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
Rattus norvegicus Thromboxane A2 receptor Starlite/ChEMBL No references
Homo sapiens thromboxane A synthase 1 (platelet) Starlite/ChEMBL No references
Homo sapiens thromboxane A2 receptor 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
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 %
Schistosoma mansoni opsin-like receptor Thromboxane A2 receptor   341 aa 313 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis immunophilin, putative 0.0242 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0033 0 0.5
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0033 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0242 1 1
Onchocerca volvulus 0.0033 0 0.5
Schistosoma mansoni immunophilin 0.0242 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0242 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0208 0.8404 0.8404
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0242 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0033 0 0.5
Onchocerca volvulus 0.0033 0 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0242 1 1
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0033 0 0.5
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0033 0 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0208 0.8404 0.8404
Leishmania major peptidylprolyl isomerase-like protein 0.0242 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0242 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0242 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0242 1 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0242 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0242 1 1
Echinococcus multilocularis fk506 binding protein 0.0242 1 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.8404 0.8404
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0242 1 1
Loa Loa (eye worm) FKBP5 protein 0.0242 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0242 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0242 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0242 1 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0242 1 1
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0033 0 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0242 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0242 1 1
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0033 0 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0242 1 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0033 0 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0242 1 1
Leishmania major fk506-binding protein 1-like protein 0.0242 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0242 1 1
Schistosoma mansoni immunophilin 0.0208 0.8404 0.8404
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0242 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0242 1 1
Schistosoma mansoni immunophilin 0.0242 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0033 0 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0242 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0242 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = -7 In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citrated whole blood ChEMBL. No reference
Kd (functional) = 7.5 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip ChEMBL. No reference
Kd (functional) = 8.6 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood. ChEMBL. No reference
Log IC50 (functional) = 7 In vitro TXA2 synthase antagonism through inhibition of collagen induced thromboxane-A2 production in human citrated whole blood ChEMBL. No reference
pA2 (functional) = 7.5 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip ChEMBL. No reference
pA2 (functional) = 8.6 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood. 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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