Compound Detail
CHEMBL433586
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C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL433586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFAGPIFFRLDBRN-PWJXVEHXSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.42
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.7
IC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL3368 | EC50 | 9.7 | 9.64 | 0.2 | 3 |
| Glucocorticoid receptor CHEMBL3368 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 8.25 | 8.25 | 5.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | EC50 | = | 0.2 | nM | 9.7 | Effective concentration against MMTV in transactivation assay in U2OS cells expr... | 15380227 |
| Glucocorticoid receptor | EC50 | = | 0.2 | nM | 9.7 | Repression of AP1-luciferase reporter activity in TPA-stimulated U2OS cells expr... | 15380227 |
| Glucocorticoid receptor | EC50 | = | 0.3 | nM | 9.52 | Repression of NF-kappaB-luciferase reporter activity in TPA stimulated U2OS cell... | 15380227 |
| Glucocorticoid receptor | IC50 | = | 1.4 | nM | 8.85 | Inhibition against U2OS cells expressing rat Glucocorticoid receptor | 15380227 |
| Glucocorticoid receptor | IC50 | = | 5.0 | nM | 8.3 | Binding affinity for recombinant human glucocorticoid receptor | 15380227 |
| Glucocorticoid receptor | EC50 | = | 5.6 | nM | 8.25 | Effective concentration in CV-1 cell transactivation assay | 15380227 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15380227 | 10.1016/j.bmcl.2004.07.052 | Glucocorticoid receptor | 12 |
Data from ChEMBL 36 via Core Engine