Compound Detail
CHEMBL195836
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C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL195836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTTWKVFKBPAFDK-LOVVWNRFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.67
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.2
Kd 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sex hormone-binding globulin CHEMBL3305 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Androgen receptor CHEMBL3072 | IC50 | 6.2 | 6.2 | 631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sex hormone-binding globulin | Kd | = | 1.0 | nM | 9.0 | Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding gl... | 18330978 |
| Androgen receptor | IC50 | = | 630.96 | nM | 6.2 | Inhibitory concentration against recombinant rat androgen receptor expressed in ... | 16134935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16134935 | 10.1021/jm050403f | Androgen receptor | 1 |
| 18330978 | 10.1021/jm7011485 | Sex hormone-binding globulin | 1 |
| 22475216 | 10.1021/jm300262w | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine