Compound Detail
CHEMBL1672547
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Basic Information
| ChEMBL ID | CHEMBL1672547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIKFLEZNTIZKCI-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
4.27
ALogP
4
HBA
1
HBD
74.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.67
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | Ki | 9.67 | 9.67 | 0.2 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.28 | 6.28 | 523.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.19 | 6.19 | 648.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 6.07 | 6.07 | 849.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 5.09 | 5.09 | 8150.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 31.4 | % | Rattus norvegicus |
| T1/2 | 19.8 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Vd | 2.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | Ki | = | 0.214 | nM | 9.67 | Displacement of [3H]methyltrienolone from human progesterone receptor expressed ... | 24900294 |
| Progesterone receptor | IC50 | = | 2.29 | nM | 8.64 | Antagonist activity at human progesterone receptor expressed in HEK293 cells ass... | 24900294 |
| Glucocorticoid receptor | Ki | = | 523.0 | nM | 6.28 | Displacement of [3H]methyltrienolone from human glucocorticoid receptor expresse... | 24900294 |
| Androgen receptor | Ki | = | 648.0 | nM | 6.19 | Displacement of [3H]methyltrienolone from human androgen receptor expressed in H... | 24900294 |
| Mineralocorticoid receptor | Ki | = | 849.0 | nM | 6.07 | Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expre... | 24900294 |
| Mineralocorticoid receptor | IC50 | = | 8150.0 | nM | 5.09 | Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cell... | 24900294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900294 | 10.1021/ml100220b | Rattus norvegicus | 6 |
| 24900294 | 10.1021/ml100220b | Mineralocorticoid receptor | 3 |
| 24900294 | 10.1021/ml100220b | Progesterone receptor | 3 |
| 24900294 | 10.1021/ml100220b | Oryctolagus cuniculus | 2 |
| 24900294 | 10.1021/ml100220b | Glucocorticoid receptor | 1 |
| 24900294 | 10.1021/ml100220b | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine