Compound Detail
CHEMBL439357
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O=C([O-])COc1cccc(CN2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL439357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGJLVAQLVZMIRX-GJFSDDNBSA-M |
| Parent Compound | CHEMBL1188479 |
| Active Moiety | CHEMBL1188479 |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
5.81
ALogP
5
HBA
1
HBD
75.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Ki 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| Prostacyclin receptor CHEMBL1995 | Ki | 7.12 | 7.12 | 76.0 | 1 |
| Prostacyclin receptor CHEMBL3322 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | IC50 | = | 48.0 | nM | 7.32 | Agonist activity at human PGI2 receptor assessed as inhibition of ADP-induced pl... | 16837197 |
| Prostacyclin receptor | Ki | = | 76.0 | nM | 7.12 | Displacement of [3H]iloprost from cloned human PGI2 receptor | 16837197 |
| Prostacyclin receptor | IC50 | = | 700.0 | nM | 6.16 | Agonist activity at rat PGI2 receptor assessed as inhibition of ADP-induced plat... | 16837197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16837197 | 10.1016/j.bmcl.2006.06.076 | Prostacyclin receptor | 3 |
Data from ChEMBL 36 via Core Engine