Compound Detail
CHEMBL379203
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O=C([O-])COc1cccc(C[C@@H]2CCC[C@@H]2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL379203 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNBBOJJMNVMVEB-CWAVIJBDSA-M |
| Parent Compound | CHEMBL1207258 |
| Active Moiety | CHEMBL1207258 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
6.60
ALogP
4
HBA
1
HBD
72.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prostacyclin receptor CHEMBL1995 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prostacyclin receptor | IC50 | = | 53.0 | nM | 7.28 | Agonist activity at human PGI2 receptor assessed as inhibition of ADP-induced pl... | 16837197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16837197 | 10.1016/j.bmcl.2006.06.076 | Prostacyclin receptor | 2 |
Data from ChEMBL 36 via Core Engine