Compound Detail
CHEMBL4204358
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C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccccc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL4204358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMTCZGYPVZCNQI-PNUMOUSNSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.60
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.89
IC50 1 meas. best 9.47
Ki 1 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAW264.7 CHEMBL612557 | IC50 | 9.47 | 9.47 | 0.3 | 1 |
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.89 | 8.89 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAW264.7 | IC50 | = | 0.34 | nM | 9.47 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 29741897 |
| Glucocorticoid receptor | Ki | = | 0.39 | nM | 9.41 | Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor... | 29741897 |
| Glucocorticoid receptor | EC50 | = | 1.3 | nM | 8.89 | 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 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine