Compound Detail
CHEMBL235872
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C[C@]12CCC(=O)C=C1C[C@@H](CCCCc1cccc(OCCCCCC(=O)O)c1)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O
Basic Information
| ChEMBL ID | CHEMBL235872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRKGLBGBAVTZER-JMCVDYJPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
7.93
ALogP
4
HBA
2
HBD
83.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.92 | 6.6 | 120.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 120.0 | nM | 6.92 | Displacement of [3H]mibolerone from human androgen receptor expressed in CHOK1 c... | 17804229 |
| Androgen receptor | IC50 | = | 530.0 | nM | 6.28 | Antagonist activity at human androgen receptor expressed in HeLa cells assessed ... | 17804229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17804229 | 10.1016/j.bmcl.2007.07.090 | Androgen receptor | 3 |
Data from ChEMBL 36 via Core Engine