Compound Detail
CHEMBL4217942
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CN(C)C(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL4217942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMGLDHDBTMJYHQ-MIWRREBKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.12
ALogP
4
HBA
1
HBD
60.9
PSA (Ų)
0.65
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.39
Ki 1 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.39 | 7.39 | 40.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor... | 29741897 |
| Glucocorticoid receptor | EC50 | = | 40.3 | nM | 7.39 | Induction of nuclear translocation of human recombinant ProLabel-tagged glucocor... | 29741897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Glucocorticoid receptor | 2 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | No relevant target | 1 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Mineralocorticoid receptor | 1 |
| 29741897 | 10.1021/acs.jmedchem.7b01873 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine