Detailed information for compound 276042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 584.767 | Formula: C32H44N2O6S
  • H donors: 2 H acceptors: 4 LogP: 1.87 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNS(=O)(=O)Cc1ccccc1c1ccc(cc1)COC1CC[C@@H]([C@H]1OC/C=C\CCC(=O)O)N1CCCCCC1
  • InChi: 1S/C32H44N2O6S/c1-33-41(37,38)24-27-11-6-7-12-28(27)26-16-14-25(15-17-26)23-40-30-19-18-29(34-20-8-2-3-9-21-34)32(30)39-22-10-4-5-13-31(35)36/h4,6-7,10-12,14-17,29-30,32-33H,2-3,5,8-9,13,18-24H2,1H3,(H,35,36)/b10-4-/t29-,30?,32+/m0/s1
  • InChiKey: BPXWFRXHKNVENH-UCXNPNORSA-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 A2 receptor Starlite/ChEMBL No references
Rattus norvegicus 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
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
Loa Loa (eye worm) calpain 0.0062 0.0503 0.0503
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0412 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0503 0.0503
Brugia malayi calpain family protein 1 0.0163 0.3263 0.3263
Loa Loa (eye worm) calpain family protein 1 0.0163 0.3263 0.3263
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.0503
Toxoplasma gondii cathepsin B 0.0136 0.2517 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.3263 0.3263
Echinococcus multilocularis cathepsin b 0.0412 1 1
Loa Loa (eye worm) hypothetical protein 0.0412 1 1
Loa Loa (eye worm) calpain family protein 1 0.012 0.2094 0.2094
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.1997
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.0503
Entamoeba histolytica calpain large subunit domain III containing protein 0.0043 0 0.5
Echinococcus multilocularis cathepsin b 0.0412 1 1
Giardia lamblia Cathepsin B precursor 0.0136 0.2517 0.5
Entamoeba histolytica protein kinase, putative 0.0043 0 0.5
Echinococcus granulosus calpain A 0.0171 0.3464 0.3118
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0503 0.1997
Trypanosoma brucei cysteine peptidase C (CPC) 0.0136 0.2517 1
Brugia malayi calpain family protein 1 0.0163 0.3263 0.3263
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0163 0.3263 0.2906
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.0503
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0412 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.1591 0.1591
Loa Loa (eye worm) hypothetical protein 0.0145 0.276 0.276
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.1997
Echinococcus multilocularis calpain A 0.0171 0.3464 0.3118
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0503 0.1997
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0412 1 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0171 0.3464 0.3118
Echinococcus granulosus cathepsin b 0.0412 1 1
Loa Loa (eye worm) cathepsin B 0.0136 0.2517 0.2517
Giardia lamblia Cathepsin B precursor 0.0136 0.2517 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0136 0.2517 0.5
Plasmodium vivax calpain, putative 0.0062 0.0503 0.5
Echinococcus granulosus cathepsin b 0.0412 1 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0412 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0503 0.0503
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0412 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0136 0.2517 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0503 0.0503
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0062 0.0503 0.0503
Trypanosoma brucei antigen, putative 0.0062 0.0503 0.1997
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0171 0.3464 0.3118
Brugia malayi calpain 7 0.0062 0.0503 0.0503
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0136 0.2517 0.2517
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0062 0.0503 0.1997
Onchocerca volvulus 0.0102 0.1591 0.5
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0503 0.0503
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0062 0.0503 0.0503
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0171 0.3464 0.3118
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0171 0.3464 0.3118
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.1997
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.1997
Loa Loa (eye worm) hypothetical protein 0.012 0.2094 0.2094
Echinococcus multilocularis calpain family protein 1, d 0.012 0.2094 0.1675
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0136 0.2517 0.2121
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0503 0.1997
Trypanosoma brucei calpain-like protein, putative 0.0062 0.0503 0.1997
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0062 0.0503 0.0503
Giardia lamblia Cathepsin B precursor 0.0136 0.2517 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.9 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip ChEMBL. No reference
Kd (functional) = 8.1 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood ChEMBL. No reference
pA2 (functional) = 7.9 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced contraction of rat isolated thoracic aortic strip ChEMBL. No reference
pA2 (functional) = 8.1 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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