Compound Detail
CHEMBL391231
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Basic Information
| ChEMBL ID | CHEMBL391231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOUXCOKPRXVTDP-FQEVSTJZSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
4.53
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.82
IC50 2 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mineralocorticoid receptor CHEMBL1994 | Ki | 8.82 | 8.735 | 1.5 | 2 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 7.26 | 7.26 | 54.4 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.51 | 6.51 | 306.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.17 | 6.17 | 676.0 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 5.91 | 5.91 | 1230.0 | 1 |
| Progesterone receptor CHEMBL208 | IC50 | 5.7 | 5.7 | 2020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mineralocorticoid receptor | Ki | = | 1.51 | nM | 8.82 | Displacement of [3H]methyltrienolone from human mineralocorticoid receptor expre... | 24900294 |
| Mineralocorticoid receptor | Ki | = | 2.25 | nM | 8.65 | Binding affinity to human mineralocorticoid receptor | 18038968 |
| Glucocorticoid receptor | Ki | = | 54.4 | nM | 7.26 | Displacement of [3H]methyltrienolone from human glucocorticoid receptor expresse... | 24900294 |
| Mineralocorticoid receptor | IC50 | = | 306.0 | nM | 6.51 | Antagonist activity at human mineralocorticoid receptor expressed in HEK293 cell... | 24900294 |
| Androgen receptor | Ki | = | 676.0 | nM | 6.17 | Displacement of [3H]methyltrienolone from human androgen receptor expressed in H... | 24900294 |
| Progesterone receptor | Ki | = | 1230.0 | nM | 5.91 | Displacement of [3H]methyltrienolone from human progesterone receptor expressed ... | 24900294 |
| Progesterone receptor | IC50 | = | 2020.0 | nM | 5.7 | Antagonist activity at human progesterone receptor expressed in HEK293 cells ass... | 24900294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900294 | 10.1021/ml100220b | Mineralocorticoid receptor | 3 |
| 24900294 | 10.1021/ml100220b | Progesterone receptor | 3 |
| 18038968 | 10.1021/jm701186z | Mineralocorticoid receptor | 2 |
| 24900294 | 10.1021/ml100220b | Glucocorticoid receptor | 1 |
| 24900294 | 10.1021/ml100220b | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine