Compound Detail
CHEMBL3084681
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Basic Information
| ChEMBL ID | CHEMBL3084681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUEODVPKPRQETQ-VIKVFOODSA-N |
3
Targets
4
Activities
2
Assay Types
19
PK Parameters
6
Publications
0
Known Names
Molecular Properties
290.8
MW (Da)
3.40
ALogP
3
HBA
1
HBD
47.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.6
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 9.6 | 9.6 | 0.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 9.4 | 9.4 | 0.4 | 1 |
| Androgen receptor CHEMBL3056 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 630.61 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2367.45 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 394.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2212.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 72.0 | uL/ml.millig | Rattus norvegicus |
| CL | 28.0 | uL/ml.millig | Homo sapiens |
| CL | 24.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2871.49 | nM | Canis lupus familiaris |
| Cmax | 1227.69 | nM | Canis lupus familiaris |
| Cmax | 3034.84 | nM | Rattus norvegicus |
| Cmax | 1446.75 | nM | Rattus norvegicus |
| F | 38.0 | % | Rattus norvegicus |
| F | 56.0 | % | Canis lupus familiaris |
| F | 56.0 | % | Canis lupus familiaris |
| F | 38.0 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Homo sapiens |
| T1/2 | 2.458 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.2512 | nM | 9.6 | Agonist activity at androgen receptor in human MDA-KB2 cells transfected with MM... | 19856921 |
| Unchecked | EC50 | = | 0.3981 | nM | 9.4 | Agonist activity at androgen receptor LBD T877A mutant in mouse NIH3T3 cells tra... | 19856921 |
| Androgen receptor | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at androgen receptor in mouse NIH3T3 cells transiently transfec... | 19856921 |
| Unchecked | Ki | = | 3162.28 | nM | 5.5 | Binding affinity to androgen receptor LBD T877A mutant in hamster DDT cells by s... | 19856921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19856921 | 10.1021/jm901149c | Rattus norvegicus | 28 |
| 19856921 | 10.1021/jm901149c | Canis familiaris | 27 |
| 19856921 | 10.1021/jm901149c | Androgen receptor | 4 |
| 19856921 | 10.1021/jm901149c | Unchecked | 3 |
| 19856921 | 10.1021/jm901149c | Liver microsomes | 2 |
| 19856921 | 10.1021/jm901149c | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine