Compound Detail
CHEMBL3084525
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Basic Information
| ChEMBL ID | CHEMBL3084525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATKWLNSCJYLXPF-FICVDOATSA-N |
2
Targets
4
Activities
2
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
278.4
MW (Da)
3.20
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.8
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 8.8 | 8.8 | 1.6 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Androgen receptor CHEMBL3056 | EC50 | 7.9 | 7.45 | 12.6 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 148.0 | uL/ml.millig | Rattus norvegicus |
| CL | 70.0 | uL/ml.millig | Homo sapiens |
| CL | 57.0 | uL/ml.millig | Rattus norvegicus |
| CL | 7.0 | uL/ml.millig | Homo sapiens |
| T1/2 | 0.05 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 1.585 | nM | 8.8 | Agonist activity at androgen receptor in human MDA-KB2 cells transfected with MM... | 19856921 |
| Androgen receptor | Ki | = | 5.0 | nM | 8.3 | Agonist activity at androgen receptor | 19432422 |
| Androgen receptor | EC50 | = | 12.59 | nM | 7.9 | Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfec... | 19856921 |
| Androgen receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfec... | 19856921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19856921 | 10.1021/jm901149c | Androgen receptor | 6 |
| 19432422 | 10.1021/jm900280m | Rattus norvegicus | 5 |
| 19856921 | 10.1021/jm901149c | Liver microsomes | 4 |
| 19432422 | 10.1021/jm900280m | Androgen receptor | 1 |
| 19856921 | 10.1021/jm901149c | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine