Compound Detail
CHEMBL521536
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CCS(=O)(=O)c1cccc(-c2ccc(-c3nnc(C4(c5ccc(Cl)cc5)CCC4)n3C)c(Cl)c2)c1
Basic Information
| ChEMBL ID | CHEMBL521536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGHNCLCNTFQOTJ-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
526.5
MW (Da)
6.72
ALogP
5
HBA
0
HBD
64.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.01
EC50 2 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 9.01 | 9.01 | 1.0 | 2 |
| Nuclear receptor subfamily 1 group I member 2 CHEMBL3401 | EC50 | 4.6 | 4.6 | 25000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.98 | nM | 9.01 | Inhibition of human 11beta HSD1 by SPA assay | 18440811 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.98 | nM | 9.01 | Inhibition of mouse 11beta HSD1 by SPA assay | 18440811 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.98 | nM | 9.01 | Inhibition of human 11beta-HSD1 | 34003642 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 25000.0 | nM | 4.6 | Agonist activity at human PXR | 18440811 |
| Nuclear receptor subfamily 1 group I member 2 | EC50 | = | 25000.0 | nM | 4.6 | Activation of PXR (unknown origin) | 34003642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34003642 | 10.1021/acs.jmedchem.0c02245 | Nuclear receptor subfamily 1 group I member 2 | 4 |
| 18440811 | 10.1016/j.bmcl.2008.04.013 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 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 |
| 34003642 | 10.1021/acs.jmedchem.0c02245 | Cytochrome P450 3A4 | 1 |
| 34003642 | 10.1021/acs.jmedchem.0c02245 | 11-beta-hydroxysteroid dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine