Compound Detail
CHEMBL194077
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C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc(Cl)sc1Cl
Basic Information
| ChEMBL ID | CHEMBL194077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVDZZFZQSNMSMN-JZWVFAODSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
6.86
ALogP
4
HBA
1
HBD
38.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.51
IC50 1 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.51 | 7.51 | 31.0 | 1 |
| Glucocorticoid receptor CHEMBL3144 | EC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 10.2 | nM | 7.99 | Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamet... | 15808489 |
| Glucocorticoid receptor | EC50 | = | 31.0 | nM | 7.51 | GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells | 15808489 |
| Glucocorticoid receptor | EC50 | = | 120.0 | nM | 6.92 | GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C... | 15808489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15808489 | 10.1016/j.bmcl.2005.02.009 | Glucocorticoid receptor | 5 |
Data from ChEMBL 36 via Core Engine