Compound Detail
CHEMBL219403
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CC(C)(C(=O)N[C@H]1C2CCCC1C[C@@H](C(N)=O)C2)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL219403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXGLAMMLCWTPKO-MXYWLUFOSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
2.80
ALogP
5
HBA
2
HBD
91.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 7.21 | 6.105 | 62.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 7.21 | 6.865 | 61.7 | 6 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3490 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of human 11beta-HSD1 | 16890427 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of mouse 11beta-HSD1 | 16890427 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 61.66 | nM | 7.21 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 65.0 | nM | 7.19 | Inhibition of human 11beta-HSD1 expressed in HEK cells | 16890427 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 164.0 | nM | 6.79 | Inhibition of human 11beta-HSD1 | 16890427 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 162.18 | nM | 6.79 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human 11beta-HSD1 expressed in HEK cells | 16890427 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of mouse 11beta-HSD1 | 16890427 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 85000.0 | nM | 4.07 | Inhibition of mouse 11beta-HSD2 | 16890427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16890427 | 10.1016/j.bmcl.2006.07.062 | 11-beta-hydroxysteroid dehydrogenase 1 | 6 |
| 16890427 | 10.1016/j.bmcl.2006.07.062 | 11-beta-hydroxysteroid dehydrogenase type 2 | 4 |
| 16890427 | 10.1016/j.bmcl.2006.07.062 | ADMET | 2 |
| 18314331 | 10.1016/j.bmcl.2008.02.042 | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
Data from ChEMBL 36 via Core Engine