Compound Detail
CHEMBL522572
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
Cc1cn(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c(C2CC2)n1
Basic Information
| ChEMBL ID | CHEMBL522572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFHSELJFIFOKEY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
6.63
ALogP
5
HBA
0
HBD
48.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
EC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of mouse 11beta HSD1 by SPA assay | 18440811 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 9.8 | nM | 8.01 | Inhibition of human 11beta HSD1 by SPA assay | 18440811 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 1300.0 | nM | 5.89 | Agonist activity at human PXR | 18440811 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18440811 | 10.1016/j.bmcl.2008.04.013 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 18440811 | 10.1016/j.bmcl.2008.04.013 | Mus musculus | 2 |
| 18440811 | 10.1016/j.bmcl.2008.04.013 | Nuclear receptor subfamily 1 group I member 2 | 2 |
| 18440811 | 10.1016/j.bmcl.2008.04.013 | 11-beta-hydroxysteroid dehydrogenase type 2 | 1 |
Data from ChEMBL 36 via Core Engine