Compound Detail
CHEMBL5423643
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COc1cccc2c1Sc1ccccc1C=C2OP(=O)([O-])OC12CC3CC(C)(CC(C)(C3)C1)C2.[Na+]
Basic Information
| ChEMBL ID | CHEMBL5423643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MARPCXZTRBMBKE-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5499439 |
| Active Moiety | CHEMBL5499439 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
7.54
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| G-protein coupled receptor 84 CHEMBL3714079 | IC50 | 6.9 | 6.9 | 126.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| G-protein coupled receptor 84 | IC50 | = | 126.0 | nM | 6.9 | Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galph... | 37053384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37053384 | 10.1021/acs.jmedchem.3c00053 | G-protein coupled receptor 84 | 1 |
Data from ChEMBL 36 via Core Engine