Compound Detail
CHEMBL3937406
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CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL3937406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIYAJJJRXKGJPB-FQMQIHGHSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
4.22
ALogP
4
HBA
3
HBD
82.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.58
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | EC50 | 6.58 | 6.58 | 265.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 6.2 | 6.2 | 626.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 265.0 | nM | 6.58 | Agonist activity at GR in human HepG2 cells assessed as protein mediated-transcr... | 27919657 |
| Glucocorticoid receptor | IC50 | = | 626.0 | nM | 6.2 | Antagonist activity at GR in human HepG2 cells assessed as inhibition of protein... | 27919657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27919657 | 10.1016/j.bmcl.2016.11.007 | Glucocorticoid receptor | 7 |
Data from ChEMBL 36 via Core Engine