Compound Detail
CHEMBL3895181
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C=CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CC)[C@@H]2CCc3cc(C(=O)Nc4cccnc4C)ccc3[C@H]21
Basic Information
| ChEMBL ID | CHEMBL3895181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUQAUTBHSZAMGX-HIBPFCMCSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
5.43
ALogP
4
HBA
2
HBD
71.5
PSA (Ų)
0.44
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.96
IC50 1 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | IC50 | 10.52 | 10.52 | 0.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 9.96 | 9.96 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | IC50 | = | 0.03 | nM | 10.52 | Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein... | 27919657 |
| Glucocorticoid receptor | EC50 | = | 0.11 | nM | 9.96 | Agonist activity at GR in human HepG2 cells assessed as protein mediated-transcr... | 27919657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27919657 | 10.1016/j.bmcl.2016.11.007 | Glucocorticoid receptor | 6 |
Data from ChEMBL 36 via Core Engine