Compound Detail
CHEMBL130141
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Basic Information
| ChEMBL ID | CHEMBL130141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCVAVMXQQQXOLI-KSEXSDGBSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
6.69
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.61
EC50 2 meas. best 8.7
Ki 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Progesterone receptor CHEMBL208 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Progesterone receptor CHEMBL208 | EC50 | 8.7 | 8.52 | 2.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 6.63 | 6.63 | 232.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 6.61 | 6.61 | 245.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | IC50 | 6.44 | 6.44 | 363.0 | 1 |
| Estrogen receptor CHEMBL2093866 | IC50 | 5.94 | 5.94 | 1149.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Progesterone receptor | Ki | = | 1.4 | nM | 8.85 | Binding affinity towards human progesterone receptor A isoform using progesteron... | 12954062 |
| Progesterone receptor | EC50 | = | 2.0 | nM | 8.7 | Agonistic activity against human progesterone receptor in CV-1 cells | 12954062 |
| Progesterone receptor | EC50 | = | 4.6 | nM | 8.34 | Agonistic activity against human progesterone receptor in T47D breast cancer cel... | 12954062 |
| Glucocorticoid receptor | Ki | = | 232.0 | nM | 6.63 | Inhibition of Dexamethasone binding to human glucocorticoid receptor expressed i... | 12954062 |
| Glucocorticoid receptor | IC50 | = | 245.0 | nM | 6.61 | Inhibition of human glucocorticoid receptor at 10e-12 to 10e-5 M | 12954062 |
| Mineralocorticoid receptor | IC50 | = | 363.0 | nM | 6.44 | Inhibitory activity against human Mineralocorticoid receptor | 12954062 |
| Estrogen receptor | IC50 | = | 1149.0 | nM | 5.94 | Inhibition of binding to human estrogen receptor | 12954062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954062 | 10.1021/jm020477g | Progesterone receptor | 5 |
| 12954062 | 10.1021/jm020477g | Unchecked | 4 |
| 12954062 | 10.1021/jm020477g | Androgen receptor | 3 |
| 12954062 | 10.1021/jm020477g | Glucocorticoid receptor | 3 |
| 12954062 | 10.1021/jm020477g | Mineralocorticoid receptor | 2 |
| 12954062 | 10.1021/jm020477g | Estrogen receptor | 2 |
Data from ChEMBL 36 via Core Engine