Compound Detail
CHEMBL559246
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL559246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHFQMWFGXWPJJT-NPFZYRJPSA-N |
2
Targets
4
Activities
3
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
2.99
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
EC50 1 meas. best 8.3
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL3072 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Androgen receptor CHEMBL1871 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.3 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 2.4 | nM | 8.62 | In vitro antagonist activity against rat prostatic androgen receptor (AR) | 3783591 |
| Androgen receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at androgen receptor in human MDA-MB-453 cells transfected with... | 19606870 |
| Androgen receptor | IC50 | = | 7.0 | nM | 8.15 | Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 ... | 19606870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19606870 | 10.1021/jm900880r | Androgen receptor | 4 |
| 19606870 | 10.1021/jm900880r | Canis familiaris | 2 |
| 3783591 | 10.1021/jm00161a028 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 3783591 | 10.1021/jm00161a028 | Androgen receptor | 1 |
| 19606870 | 10.1021/jm900880r | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19606870 | 10.1021/jm900880r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine