Compound Detail
CHEMBL380677
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C[C@H]1C[C@@]2(C)CC[C@](C)(C(=O)N[C@H](Cc3ccccc3)C(=O)O)C[C@@]2(C)C2=CC(=O)[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL380677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUNGTNHTGUINCM-PJGSTNTHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
645.9
MW (Da)
7.78
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 5.55 | 5.225 | 2810.0 | 2 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 2350.0 | nM | 5.63 | Inhibition of human recombinant 11-beta-HSD2 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2810.0 | nM | 5.55 | Inhibition of human recombinant 11-beta-HSD1 expressed in HEK293 cells | 16759088 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 12600.0 | nM | 4.9 | Inhibition of human recombinant 11-beta-HSD1 transfected in intact HEK293 cells | 16759088 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 23600.0 | nM | 4.63 | Inhibition of human recombinant 17-beta-HSD2 expressed in 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