Detailed information for compound 312485
Basic information
Technical information
- Name: Unnamed compound
- MW: 496.572 | Formula: C31H29FN2O3
-
H donors: 1
H acceptors: 3
LogP: 5.82
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)CC1CCCc2c1n(Cc1cccc(c1)OCCCC#Cc1cccnc1)c1c2cc(cc1)F
- InChi: 1S/C31H29FN2O3/c32-25-13-14-29-28(19-25)27-12-5-10-24(18-30(35)36)31(27)34(29)21-23-8-4-11-26(17-23)37-16-3-1-2-7-22-9-6-15-33-20-22/h4,6,8-9,11,13-15,17,19-20,24H,1,3,5,10,12,16,18,21H2,(H,35,36)
- InChiKey: VWNGGSJYQAOKAV-UHFFFAOYSA-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 | thromboxane A2 receptor | Starlite/ChEMBL | No references |
| Homo sapiens | thromboxane A synthase 1 (platelet) | 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Trypanosoma brucei | methylthioadenosine phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Chlamydia trachomatis | AMP nucleosidase | 0.0085 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Treponema pallidum | purine nucleoside phosphorylase (deoD) | 0.0085 | 0 | 0.5 |
| Giardia lamblia | Purine nucleoside phosphorylase lateral transfer candidate | 0.0413 | 1 | 1 |
| Toxoplasma gondii | phosphorylase family protein | 0.0085 | 0 | 0.5 |
| Trypanosoma cruzi | nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Plasmodium vivax | purine nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Mycobacterium leprae | Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) | 0.0413 | 1 | 1 |
| Trypanosoma cruzi | nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus granulosus | inosine guanosine and xanthosine phosphorylase | 0.0327 | 0.7389 | 0.7389 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Trypanosoma cruzi | nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Treponema pallidum | uridine phosphorylase (udp) | 0.0085 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Leishmania major | methylthioadenosine phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0327 | 0.7389 | 0.7389 |
| Trypanosoma cruzi | methylthioadenosine phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0085 | 0 | 0.5 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Onchocerca volvulus | Purine nucleoside phosphorylase homolog | 0.0413 | 1 | 0.5 |
| Treponema pallidum | pfs protein (pfs) | 0.0085 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0327 | 0.7389 | 1 |
| Trichomonas vaginalis | purine nucleoside phosphorylase I, putative | 0.0413 | 1 | 1 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Trypanosoma brucei | uridine phosphorylase | 0.0085 | 0 | 0.5 |
| Toxoplasma gondii | phosphorylase family protein | 0.0085 | 0 | 0.5 |
| Entamoeba histolytica | MTA/SAH nucleosidase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Leishmania major | nucleoside phosphorylase-like protein | 0.0085 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Mycobacterium ulcerans | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Toxoplasma gondii | Purine nucleoside phosphorylase | 0.0085 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Entamoeba histolytica | purine nucleoside phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Mycobacterium tuberculosis | Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) | 0.0413 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Echinococcus granulosus | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Echinococcus multilocularis | purine nucleoside phosphorylase | 0.0327 | 0.7389 | 0.7389 |
| Schistosoma mansoni | purine nucleoside phosphorylase | 0.0413 | 1 | 1 |
| Trypanosoma cruzi | methylthioadenosine phosphorylase, putative | 0.0085 | 0 | 0.5 |
| Plasmodium falciparum | purine nucleoside phosphorylase | 0.0085 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.05 uM | Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid | ChEMBL. | No reference |
| IC50 (binding) | = 0.05 uM | Human microsomal Thromboxane synthase inhibition was determined by inhibiting TXB2 formation from [14C]- labelled arachidonic acid | ChEMBL. | No reference |
| Inhibition (binding) | = 71 % | Compound was tested for invivo inhibition of thromboxane-A2 receptor inhibition 5 hr after administration of 10 mg/kg orally to rat | ChEMBL. | No reference |
| Inhibition (binding) | = 71 % | Compound was tested for invivo inhibition of thromboxane-A2 receptor inhibition 5 hr after administration of 10 mg/kg orally to rat | ChEMBL. | No reference |
| Inhibition (binding) | = 77 % | Compound was tested for invivo inhibition of thromboxane-A2 receptor inhibition 3 hr after administration of 10 mg/kg orally to rat | ChEMBL. | No reference |
| Inhibition (binding) | = 77 % | Compound was tested for invivo inhibition of thromboxane-A2 receptor inhibition 3 hr after administration of 10 mg/kg orally to rat | ChEMBL. | No reference |
| Inhibition (binding) | = 86 % | Compound was tested for invivo inhibition of thromboxane A2 receptor inhibition 1 hr after administration of 10 mg/kg orally to rat | ChEMBL. | No reference |
| Inhibition (binding) | = 86 % | Compound was tested for invivo inhibition of thromboxane A2 receptor inhibition 1 hr after administration of 10 mg/kg orally to rat | ChEMBL. | No reference |
| Kd (functional) | = 6 | Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma | ChEMBL. | No reference |
| pA2 (functional) | = 6 | Tested for thromboxane antagonist potency (pA2) against U 44619 induced platelet aggregation using human platelet rich plasma | 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.
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
- ChEMBL: CHEMBL175538
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.