Compound Detail
CHEMBL4203139
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(S(=O)(=O)c5cccs5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
Basic Information
| ChEMBL ID | CHEMBL4203139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRFPOMPYBFBVJF-PTRVROEJSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
2.85
ALogP
7
HBA
2
HBD
112.0
PSA (Ų)
0.58
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.13
IC50 1 meas. best 8.43
Ki 1 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.18 | 9.18 | 0.7 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.66 | nM | 9.18 | Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor... | 29741897 |
| RAW264.7 | IC50 | = | 3.68 | nM | 8.43 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 29741897 |
| Glucocorticoid receptor | EC50 | = | 7.4 | nM | 8.13 | 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 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine