Compound Detail
CHEMBL3234861
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COc1cc(OC)nc(-c2nnc([C@@]3(Cc4ccccc4)OC(=O)N([C@H](C)c4ccccc4)C3=O)o2)n1
Basic Information
| ChEMBL ID | CHEMBL3234861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFIHSPAQHPEYTI-AKJBCIBTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
3.72
ALogP
10
HBA
0
HBD
129.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | IC50 | = | 130.0 | nM | 6.89 | Antagonist activity at mineralocorticoid receptor (unknown origin) by PathHunter... | 24630411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Liver microsome | 2 |
| 24630411 | 10.1016/j.bmcl.2014.02.057 | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine