Compound Detail
CHEMBL1801006
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Basic Information
| ChEMBL ID | CHEMBL1801006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTKAFVSUBJCXFM-KRWDZBQOSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
5.41
ALogP
4
HBA
2
HBD
62.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.07
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.07 | 7.315 | 8.6 | 4 |
| Progesterone receptor CHEMBL208 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.43 | 6.43 | 370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.4 | nM | 9.4 | Displacement of GS-red from GRapha by fluorescence polarization assay | 21073190 |
| Glucocorticoid receptor | EC50 | = | 8.6 | nM | 8.07 | Transrepression activity of glucocorticoid receptor in human A549 cells assessed... | 21073190 |
| Progesterone receptor | Ki | = | 31.0 | nM | 7.51 | Binding affinity to progesterone receptor by fluorescence polarization assay | 21073190 |
| Glucocorticoid receptor | EC50 | = | 40.1 | nM | 7.4 | Transrepression activity of glucocorticoid receptor in human A549 cells expressi... | 21073190 |
| Glucocorticoid receptor | EC50 | = | 114.7 | nM | 6.94 | Transactivation activity of glucocorticoid receptor ligand binding domain expres... | 21073190 |
| Glucocorticoid receptor | EC50 | = | 142.2 | nM | 6.85 | Transactivation activity at glucocorticoid receptor in human 13D3/Huh7 cells ass... | 21073190 |
| Androgen receptor | Ki | = | 370.0 | nM | 6.43 | Binding affinity to androgen receptor by fluorescence polarization assay | 21073190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21073190 | 10.1021/jm100957a | Glucocorticoid receptor | 9 |
| 21073190 | 10.1021/jm100957a | Unchecked | 3 |
| 21073190 | 10.1021/jm100957a | Progesterone receptor | 1 |
| 21073190 | 10.1021/jm100957a | Androgen receptor | 1 |
| 21073190 | 10.1021/jm100957a | Estrogen receptor | 1 |
| 21073190 | 10.1021/jm100957a | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine