Compound Detail
CHEMBL425772
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CC1(C)[C@@H](N)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL425772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDFJNRYEGQKVDI-YKLVYJNSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
469.7
MW (Da)
6.38
ALogP
3
HBA
2
HBD
80.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 7.22 | 6.22 | 60.0 | 2 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.76 | 6.375 | 172.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human recombinant 11-beta-HSD2 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 172.0 | nM | 6.76 | Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 6040.0 | nM | 5.22 | Inhibition of human recombinant 11betaHSD2 transfected in intact HEK293 cells | 16759088 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759088 | 10.1021/jm0600794 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 16759088 | 10.1021/jm0600794 | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 16759088 | 10.1021/jm0600794 | HEK293 | 1 |
| 16759088 | 10.1021/jm0600794 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 16759088 | 10.1021/jm0600794 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
Data from ChEMBL 36 via Core Engine