Compound Detail
CHEMBL4781335
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Basic Information
| ChEMBL ID | CHEMBL4781335 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLYZMJXXOPVZLJ-ZDUSSCGKSA-N |
2
Targets
4
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
357.3
MW (Da)
1.70
ALogP
6
HBA
2
HBD
103.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | IC50 | 7.21 | 7.15 | 62.0 | 3 |
| Progesterone receptor CHEMBL208 | IC50 | 6.63 | 6.63 | 235.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | mL.min-1.g-1 | Homo sapiens |
| CL | - | mL.min-1.g-1 | Rattus norvegicus |
| CL | - | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 2.0 | hr | Homo sapiens |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| 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 | = | 62.0 | nM | 7.21 | Antagonist activity at recombinant human AR expressed in HEK293 cells assessed a... | 33095584 |
| Androgen receptor | IC50 | = | 63.0 | nM | 7.2 | Antagonist activity at recombinant human AR F876L mutant expressed in COS cells ... | 33095584 |
| Androgen receptor | IC50 | = | 92.2 | nM | 7.04 | Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Method... | - |
| Progesterone receptor | IC50 | = | 235.0 | nM | 6.63 | 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 | 8 |
| 33095584 | 10.1021/acs.jmedchem.0c00943 | ADMET | 6 |
| 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