Compound Detail
CHEMBL5085066
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Basic Information
| ChEMBL ID | CHEMBL5085066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOOWYFBNDLFQKS-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
2.48
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.33
Kd 1 meas. best 4.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 6.33 | 5.535 | 470.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| Androgen receptor CHEMBL1871 | Kd | 4.12 | 4.12 | 75870.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 366.17 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2904.79 | nM | Mus musculus |
| T1/2 | 1.52 | hr | Mus musculus |
| Vd | 2.99 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 470.0 | nM | 6.33 | Antagonist activity against human androgen receptor expressed in human LNCap cel... | 35077161 |
| Unchecked | IC50 | = | 1420.0 | nM | 5.85 | Inhibition of prostate specific antigen expression in human LNCaP cells expressi... | 35077161 |
| Androgen receptor | IC50 | = | 18050.0 | nM | 4.74 | Antagonist activity at human AR AF2 assessed as inhibition of fluorescent-labell... | 35077161 |
| Androgen receptor | Kd | = | 75870.0 | nM | 4.12 | Binding affinity to human AR LBD (663 to 920 residues) expressed in Escherichia ... | 35077161 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35077161 | 10.1021/acs.jmedchem.1c01938 | Unchecked | 22 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | Androgen receptor | 6 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | ADMET | 5 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | LNCaP | 2 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | NIH3T3 | 1 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | CWR22R | 1 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | LNCaP C4-2 | 1 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | PC-3 | 1 |
| 35077161 | 10.1021/acs.jmedchem.1c01938 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine