Compound Detail
CHEMBL246140
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C=C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL246140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QIMSMVYRWNZWBL-RABCQHRBSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
4.05
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
EC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 8.1 | 8.1 | 7.9 | 2 |
| Estrogen receptor beta CHEMBL242 | EC50 | 6.42 | 6.42 | 379.0 | 2 |
| Estrogen receptor beta CHEMBL242 | IC50 | 6.11 | 6.11 | 780.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 7.9 | nM | 8.1 | Binding affinity to androgen receptor | 17448656 |
| Androgen receptor | IC50 | = | 7.9 | nM | 8.1 | Binding affinity at AR | 17890084 |
| Estrogen receptor beta | EC50 | = | 379.0 | nM | 6.42 | Agonist activity at human recombinant ERbeta expressed in HEK293 cells by transa... | 17448656 |
| Estrogen receptor beta | EC50 | = | 380.0 | nM | 6.42 | Agonist activity at ERbeta expressed in HEK293 cells by transactivation assay | 17890084 |
| Estrogen receptor beta | IC50 | = | 782.0 | nM | 6.11 | Binding affinity to human recombinant ERbeta by scintillation proximity assay | 17448656 |
| Estrogen receptor beta | IC50 | = | 780.0 | nM | 6.11 | Binding affinity at human recombinant ERbeta | 17890084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Unchecked | 3 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Estrogen receptor | 3 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Estrogen receptor beta | 3 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Unchecked | 3 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor beta | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Estrogen receptor | 2 |
| 17448656 | 10.1016/j.bmcl.2006.12.053 | Androgen receptor | 1 |
| 17890084 | 10.1016/j.bmcl.2007.09.001 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine