Compound Detail
CHEMBL1911277
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CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCCCC4)c(F)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL1911277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGMKVGBGTIWFCG-VWLOTQADSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
6.27
ALogP
7
HBA
1
HBD
97.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.59
Ki 1 meas. best 8.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.78 | 8.78 | 1.7 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.59 | 7.28 | 25.6 | 3 |
| Blood CHEMBL613416 | EC50 | 5.5 | 5.38 | 3193.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.68 | nM | 8.78 | Displacement of GS-red from glucocorticoid receptor by fluorescence polarization... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 25.6 | nM | 7.59 | Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 27.5 | nM | 7.56 | Transrepression activity at glucocorticoid receptor alpha in phorbol myristate a... | 21899328 |
| Glucocorticoid receptor | EC50 | = | 203.6 | nM | 6.69 | Transactivation activity at GR-alpha in human NP1 Hela cells assessed as inhibit... | 21899328 |
| Blood | EC50 | = | 3193.0 | nM | 5.5 | Antiinflammatory activity in human whole blood assessed as inhibition of IL-1bet... | 21899328 |
| Blood | EC50 | = | 5474.0 | nM | 5.26 | Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... | 21899328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21899328 | 10.1021/jm200879j | Glucocorticoid receptor | 11 |
| 21899328 | 10.1021/jm200879j | Blood | 6 |
Data from ChEMBL 36 via Core Engine