Compound Detail
CHEMBL2023587
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CN(C(=O)N1CCC(CN2C(=O)Nc3ccc(Cl)cc3S2(=O)=O)CC1)C1C2CC3CC(C2)CC1C3
Basic Information
| ChEMBL ID | CHEMBL2023587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USEVDAWMSYMUKI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.1
MW (Da)
4.46
ALogP
4
HBA
1
HBD
90.0
PSA (Ų)
0.64
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | EC50 | = | 2.0 | nM | 8.7 | Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortis... | 22440625 |
| 11-beta-hydroxysteroid dehydrogenase 1 | EC50 | = | 158.0 | nM | 6.8 | Inhibition of human 11beta-HSD1 expressed in HEK293 cells assessed as [3H]cortis... | 22440625 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | EC50 | = | 720.0 | nM | 6.14 | Inhibition of human 11beta-HSD2 expressed in HEK293 cells assessed as [3H]cortis... | 22440625 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22440625 | 10.1016/j.bmcl.2012.02.095 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 22440625 | 10.1016/j.bmcl.2012.02.095 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 22440625 | 10.1016/j.bmcl.2012.02.095 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine