Detailed information for compound 274970

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 422.302 | Formula: C21H21Cl2NO4
  • H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC/C=C\CC1COC(OC1c1cccnc1)c1ccc(c(c1)Cl)Cl
  • InChi: 1S/C21H21Cl2NO4/c22-17-9-8-14(11-18(17)23)21-27-13-16(5-2-1-3-7-19(25)26)20(28-21)15-6-4-10-24-12-15/h1-2,4,6,8-12,16,20-21H,3,5,7,13H2,(H,25,26)/b2-1-
  • InChiKey: IXVZMIJUOSLLMR-UPHRSURJSA-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 A synthase 1 (platelet) Starlite/ChEMBL References
Homo sapiens prostaglandin I2 (prostacyclin) synthase 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
Loa Loa (eye worm) hypothetical protein 0.0059 0.2253 0.2253
Onchocerca volvulus Arrow homolog 0.0053 0.1882 1
Loa Loa (eye worm) AStacin protease 0.0115 0.5714 0.5714
Loa Loa (eye worm) hypothetical protein 0.0053 0.1882 0.1882
Toxoplasma gondii calcium binding egf domain-containing protein 0.0059 0.2253 0.5
Brugia malayi Fibulin-1 precursor 0.0059 0.2253 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0184 1 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0184 1 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.9535 0.9535
Loa Loa (eye worm) hypothetical protein 0.0075 0.3223 0.3223
Brugia malayi Calcium binding EGF domain containing protein 0.0059 0.2253 1
Echinococcus multilocularis Tolloid protein 1 0.0184 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0059 0.2253 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0053 0.1882 0.1882
Loa Loa (eye worm) hypothetical protein 0.0053 0.1882 0.1882
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0059 0.2253 0.2253
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0053 0.1882 0.8351

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.042 uM In vitro Inhibition of thromboxane synthase from human blood platelet microsomes ChEMBL. 7861416
IC50 (binding) = 0.042 uM In vitro Inhibition of thromboxane synthase from human blood platelet microsomes ChEMBL. 7861416
IC50 (binding) = 9 uM In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes ChEMBL. 7861416
IC50 (binding) = 9 uM In vitro inhibition of Prostaglandin I2 synthase from human blood platelet microsomes ChEMBL. 7861416
Kd (functional) = 6.11 In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. ChEMBL. 7861416
pA2 (functional) = 6.11 In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. ChEMBL. 7861416

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 7861416

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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