Compound Detail
CHEMBL179036
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Basic Information
| ChEMBL ID | CHEMBL179036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CANCTKXGRVNXFP-OAHLLOKOSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.04
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.22
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 9.22 | 9.02 | 0.6 | 2 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 8.92 | 8.72 | 1.2 | 2 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 5.95 | 5.935 | 1115.0 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.16 | 5.16 | 6852.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 0.6 | nM | 9.22 | Inhibition of [3H]PGD-2 binding to human chemoattractant receptor-homologous mol... | 15715457 |
| Prostaglandin D2 receptor 2 | IC50 | = | 1.2 | nM | 8.92 | Inhibition of PGD2-induced inositol phosphate formation at human chemoattractant... | 15715457 |
| Prostaglandin D2 receptor 2 | Ki | = | 1.5 | nM | 8.82 | Binding affinity to human recombinant CRTH2 receptor by cell based radioligand e... | 21106375 |
| Prostaglandin D2 receptor 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of beta-arrestin translocation at human chemoattractant receptor-homo... | 15715457 |
| Prostaglandin D2 receptor | Ki | = | 1115.0 | nM | 5.95 | Binding affinity to prostanoid DP1 receptor | 21106375 |
| Prostaglandin D2 receptor | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [3H]-PGD-2 binding to human Prostaglandin D2 receptor | 15715457 |
| Thromboxane A2 receptor | Ki | = | 6852.0 | nM | 5.16 | Binding affinity to thromboxane receptor | 21106375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15715457 | 10.1021/jm049036i | Prostaglandin D2 receptor 2 | 3 |
| 15715457 | 10.1021/jm049036i | Thromboxane A2 receptor | 3 |
| 15715457 | 10.1021/jm049036i | Prostaglandin D2 receptor | 2 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor 2 | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Prostaglandin D2 receptor | 1 |
| 21106375 | 10.1016/j.bmcl.2010.11.015 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine