Compound Detail
CHEMBL411522
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COc1ccc(-c2ccc([C@H]3C[C@]4(C)[C@@H](C(=O)C5CC5)CC[C@H]4[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL411522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBAXMWATMDOQLY-MIPTWNPFSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
507.7
MW (Da)
7.25
ALogP
4
HBA
0
HBD
56.3
PSA (Ų)
0.43
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.29
IC50 1 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Progesterone receptor CHEMBL208 | EC50 | 9.29 | 9.29 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | IC50 | = | 0.43 | nM | 9.37 | Antagonist activity at human PRB expressed in CHO cells assessed as inhibition o... | 18243712 |
| Progesterone receptor | EC50 | = | 0.51 | nM | 9.29 | Agonist activity at human PRB expressed in CHO cells | 18243712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18243712 | 10.1016/j.bmc.2008.01.010 | Progesterone receptor | 4 |
Data from ChEMBL 36 via Core Engine