Compound Detail
CHEMBL3422264
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@@H]1CC(=O)[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3422264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZENVSCKOBKOTSJ-RTFSNDOKSA-N |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
378.6
MW (Da)
3.58
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.71 | 6.71 | 194.5 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
| KB CHEMBL398 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.1 | 4.1 | 79700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
| Lu1 CHEMBL613290 | IC50 | 4.09 | 4.09 | 80700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 194.5 | nM | 6.71 | Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of human 11beta-HSD2 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| KB | IC50 | = | 78000.0 | nM | 4.11 | Cytotoxicity against human KB cells assessed as growth inhibition after 72 hrs b... | 28318944 |
| MCF7 | IC50 | = | 79700.0 | nM | 4.1 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 28318944 |
| Lu1 | IC50 | = | 80700.0 | nM | 4.09 | Cytotoxicity against human Lu1 cells assessed as growth inhibition after 72 hrs ... | 28318944 |
| HepG2 | IC50 | = | 82000.0 | nM | 4.09 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 28318944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25590374 | 10.1021/np500896n | 11-beta-hydroxysteroid dehydrogenase type 2 | 2 |
| 25590374 | 10.1021/np500896n | 11-beta-hydroxysteroid dehydrogenase 1 | 2 |
| 25590374 | 10.1021/np500896n | Unchecked | 2 |
| 28318944 | 10.1016/j.bmcl.2017.03.014 | KB | 1 |
| 28318944 | 10.1016/j.bmcl.2017.03.014 | Lu1 | 1 |
| 28318944 | 10.1016/j.bmcl.2017.03.014 | HepG2 | 1 |
| 28318944 | 10.1016/j.bmcl.2017.03.014 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine