Compound Detail
CHEMBL1915866
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CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1915866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWGFVNBSZWQCDL-INIZCTEOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.4
MW (Da)
5.70
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Ki 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostaglandin D2 receptor CHEMBL3933 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 6.28 | 6.28 | 520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor | IC50 | = | 1.4 | nM | 8.85 | Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells asses... | 21982795 |
| Prostacyclin receptor | Ki | = | 520.0 | nM | 6.28 | 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