Compound Detail
CHEMBL3706940
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COc1c(O)ccc2c1-c1ccc3c(c1/C(=C/c1ccc(F)cc1CO)O2)C(C)=CC(C)(C)N3
Basic Information
| ChEMBL ID | CHEMBL3706940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNVTUJVNNJCYGM-FMCGGJTJSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
6.20
ALogP
5
HBA
3
HBD
71.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.3
IC50 2 meas. best 9.0
EC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucocorticoid receptor CHEMBL2034 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Glucocorticoid receptor CHEMBL2034 | IC50 | 9.0 | 8.025 | 1.0 | 2 |
| Glucocorticoid receptor CHEMBL2034 | EC50 | 7.8 | 7.8 | 16.0 | 1 |
| Androgen receptor CHEMBL1871 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Progesterone receptor CHEMBL208 | Ki | 6.01 | 6.01 | 970.0 | 1 |
| Mineralocorticoid receptor CHEMBL1994 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of radiolabeled Dexamethasone from glucocorticoid receptor | 17553679 |
| Glucocorticoid receptor | IC50 | = | 1.0 | nM | 9.0 | Activity at GR assessed as repression of TNFalpha and IL 1-beta induced E-select... | 17553679 |
| Glucocorticoid receptor | EC50 | = | 16.0 | nM | 7.8 | Agonist activity at GR by GRE activation assay | 17553679 |
| Glucocorticoid receptor | IC50 | = | 89.0 | nM | 7.05 | Antagonist activity at GR assessed as inhibition of dexamethasone-induced GRE ac... | 17553679 |
| Androgen receptor | Ki | = | 700.0 | nM | 6.16 | Binding affinity at AR | 17553679 |
| Progesterone receptor | Ki | = | 970.0 | nM | 6.01 | Binding affinity at PR | 17553679 |
| Mineralocorticoid receptor | Ki | = | 1100.0 | nM | 5.96 | Binding affinity at MR | 17553679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17553679 | 10.1016/j.bmcl.2007.05.062 | Glucocorticoid receptor | 7 |
| 17553679 | 10.1016/j.bmcl.2007.05.062 | Progesterone receptor | 1 |
| 17553679 | 10.1016/j.bmcl.2007.05.062 | Androgen receptor | 1 |
| 17553679 | 10.1016/j.bmcl.2007.05.062 | Mineralocorticoid receptor | 1 |
Data from ChEMBL 36 via Core Engine