Compound Detail
CHEMBL373118
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Basic Information
| ChEMBL ID | CHEMBL373118 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKWVLGMVINJGLP-MRXNPFEDSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.43
ALogP
4
HBA
1
HBD
79.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.82
Ki 3 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 CHEMBL5071 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Prostaglandin D2 receptor 2 CHEMBL5071 | IC50 | 7.82 | 7.7 | 15.0 | 2 |
| Thromboxane A2 receptor CHEMBL2069 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| Prostaglandin D2 receptor CHEMBL4427 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | Ki | = | 1.9 | nM | 8.72 | Inhibition of [3H]PGD-2 binding to human chemoattractant receptor-homologous mol... | 15715457 |
| Prostaglandin D2 receptor 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of beta-arrestin translocation at human chemoattractant receptor-homo... | 15715457 |
| Prostaglandin D2 receptor 2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of PGD2-induced inositol phosphate formation at human chemoattractant... | 15715457 |
| Thromboxane A2 receptor | Ki | = | 3000.0 | nM | 5.52 | Inhibition of [3H]SQ-29,548 binding to human Thromboxane A2 receptor | 15715457 |
| Thromboxane A2 receptor | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of U-46,619-induced inositol phosphate accumulation at human Thrombox... | 15715457 |
| Prostaglandin D2 receptor | Ki | = | 6100.0 | nM | 5.21 | Inhibition of [3H]-PGD-2 binding to human Prostaglandin D2 receptor | 15715457 |
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 |
Data from ChEMBL 36 via Core Engine