Compound Detail
CHEMBL3326454
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Basic Information
| ChEMBL ID | CHEMBL3326454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJZJEPYCJHLWQR-TUKIKUTGSA-N |
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
305.8
MW (Da)
1.69
ALogP
5
HBA
1
HBD
68.8
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Androgen receptor CHEMBL3056 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Androgen receptor CHEMBL1871 | IC50 | 9.15 | 9.15 | 0.7 | 2 |
| Progesterone receptor CHEMBL208 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 708.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 670.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 258.37 | nM | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 5.7 | hr | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
| Vd | 4.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at human androgen receptor expressed in mouse C2C12 cells by an... | 25121964 |
| Androgen receptor | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at Androgen receptor (unknown origin) transfected in mouse C2C1... | 35786895 |
| Androgen receptor | IC50 | = | 0.7 | nM | 9.15 | Displacement of [3H]DHT from androgen receptor in human MDA-MB-435 cells after 3... | 25121964 |
| Androgen receptor | IC50 | = | 0.7 | nM | 9.15 | Binding affinity to human Androgen receptor | 35786895 |
| Progesterone receptor | IC50 | = | 700.0 | nM | 6.16 | Binding affinity to progesterone receptor (unknown origin) incubated for 4 hrs | 25121964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25121964 | 10.1021/jm5009049 | Rattus norvegicus | 13 |
| 25121964 | 10.1021/jm5009049 | Androgen receptor | 3 |
| 25121964 | 10.1021/jm5009049 | No relevant target | 2 |
| 35786895 | 10.1021/acs.jmedchem.2c00716 | Androgen receptor | 2 |
| 25121964 | 10.1021/jm5009049 | Skin | 1 |
| 25121964 | 10.1021/jm5009049 | ADMET | 1 |
| 25121964 | 10.1021/jm5009049 | Unchecked | 1 |
| 25121964 | 10.1021/jm5009049 | Glucocorticoid receptor | 1 |
| 25121964 | 10.1021/jm5009049 | Progesterone receptor | 1 |
| 25121964 | 10.1021/jm5009049 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine