Compound Detail
CHEMBL1911276
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CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCCC4)cc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL1911276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWEMFMRMUURTCW-VWLOTQADSA-N |
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
6.13
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.8
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.8 | 7.17 | 15.7 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.3 | nM | 8.89 | Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 15.7 | nM | 7.8 | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 28.6 | nM | 7.54 | Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 167.1 | nM | 6.78 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 273.0 | nM | 6.56 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... | 21899328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21899328 | 10.1021/jm200879j | Glucocorticoid receptor | 11 |
Data from ChEMBL 36 via Core Engine