Compound Detail
CHEMBL1911156
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CC(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1911156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UATYTROPAUASIA-QFIPXVFZSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
5.71
ALogP
7
HBA
1
HBD
94.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.21
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.54 | 8.54 | 2.9 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.21 | 7.358 | 6.2 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 2.9 | nM | 8.54 | Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 6.2 | nM | 8.21 | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 10.2 | nM | 7.99 | Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 31.0 | nM | 7.51 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 75.4 | nM | 7.12 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 1097.0 | nM | 5.96 | Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells ... | 21899328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21899328 | 10.1021/jm200879j | Glucocorticoid receptor | 11 |
Data from ChEMBL 36 via Core Engine