Compound Detail
CHEMBL1915864
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Cc1cc(C(=O)Nc2cc(C3(C(=O)O)CC3)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
Basic Information
| ChEMBL ID | CHEMBL1915864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPTWJYYQBCMAJP-FQEVSTJZSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
521.0
MW (Da)
5.60
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Ki 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL4427 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 19.0 | nM | 7.72 | Antagonist activity at prostanoid DP receptor in human platelet rich plasma asse... | 21982795 |
| Prostaglandin D2 receptor | IC50 | = | 26.0 | nM | 7.58 | Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... | 21982795 |
| Prostacyclin receptor | Ki | = | 1700.0 | nM | 5.77 | Displacement of [3H]Iloprost from human prostanoid IP receptor expressed in CHO ... | 21982795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostaglandin D2 receptor | 2 |
| 21982795 | 10.1016/j.bmc.2011.08.065 | Prostacyclin receptor | 1 |
Data from ChEMBL 36 via Core Engine