Compound Detail
CHEMBL4776248
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Basic Information
| ChEMBL ID | CHEMBL4776248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSSVFKGJRBTBRJ-HNNXBMFYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
363.3
MW (Da)
2.03
ALogP
6
HBA
2
HBD
114.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.37 | 7.36 | 43.0 | 2 |
| Androgen receptor CHEMBL3072 | Ki | 5.82 | 5.82 | 1499.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 6.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | IC50 | = | 43.0 | nM | 7.37 | Antagonist activity at recombinant human AR F876L mutant expressed in COS cells ... | 33095584 |
| Androgen receptor | IC50 | = | 45.0 | nM | 7.35 | Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... | 33095584 |
| Androgen receptor | Ki | = | 1499.0 | nM | 5.82 | Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scin... | 33095584 |
| Progesterone receptor | IC50 | = | 3540.0 | nM | 5.45 | Antagonist activity at recombinant human PR expressed in COS cells assessed as i... | 33095584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Androgen receptor | 10 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | ADMET | 3 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Mineralocorticoid receptor | 1 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Estrogen receptor | 1 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Glucocorticoid receptor | 1 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Unchecked | 1 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | Progesterone receptor | 1 |
Data from ChEMBL 36 via Core Engine