Compound Detail
CHEMBL4095883
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Basic Information
| ChEMBL ID | CHEMBL4095883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVKAVGHFAICIIO-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
14
PK Parameters
14
Publications
0
Known Names
Molecular Properties
216.2
MW (Da)
2.41
ALogP
3
HBA
1
HBD
49.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.47
IC50 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 9.47 | 7.695 | 0.3 | 2 |
| Androgen receptor CHEMBL1871 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 421.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2492.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 970.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 40.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 508.76 | nM | Rattus norvegicus |
| Cmax | 12103.97 | nM | Rattus norvegicus |
| F | 9.0 | % | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.34 | nM | 9.47 | Agonist activity at human androgen receptor expressed in African green monkey CV... | 28696695 |
| Androgen receptor | IC50 | = | 3.2 | nM | 8.49 | Displacement of [3H]mibolerone from human androgen receptor expressed in African... | 28696695 |
| Androgen receptor | EC50 | = | 1205.8 | nM | 5.92 | Androgenic activity at human androgen receptor expressed in African green monkey... | 28696695 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Rattus norvegicus | 20 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Androgen receptor | 6 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Unchecked | 3 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | ADMET | 3 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Cytochrome P450 2C8 | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Cytochrome P450 1A2 | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Cytochrome P450 2D6 | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Cytochrome P450 2C9 | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Cytochrome P450 3A4 | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | MDCKII-LE | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Liver | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | No relevant target | 1 |
| 28696695 | 10.1021/acs.jmedchem.7b00373 | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine