Compound Detail
CHEMBL1911273
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CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@H]3C(C)(C)C(=O)Nc2nncs2)cc1
Basic Information
| ChEMBL ID | CHEMBL1911273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNNPNQRIGVPPSM-HSZRJFAPSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.6
MW (Da)
5.59
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.11
Ki 1 meas. best 9.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.17 | 9.17 | 0.7 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.11 | 7.384 | 7.8 | 5 |
| Blood CHEMBL613416 | EC50 | 7.11 | 7.11 | 78.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.67 | nM | 9.17 | Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 7.8 | nM | 8.11 | Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 17.4 | nM | 7.76 | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 32.4 | nM | 7.49 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inducti... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 36.7 | nM | 7.43 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... | 21899328 |
| Blood | EC50 | = | 78.5 | nM | 7.11 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 740.0 | nM | 6.13 | 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 |
| 21899328 | 10.1021/jm200879j | Blood | 2 |
Data from ChEMBL 36 via Core Engine