Compound Detail
CHEMBL3422415
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4C=CC(=O)[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3422415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUHVPIJALZYQLA-LNRMMRAHSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
3.73
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 6.4 | 6.4 | 395.2 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| KB CHEMBL398 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Lu1 CHEMBL613290 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 395.2 | nM | 6.4 | Inhibition of human 11beta-HSD1 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of mouse 11beta-HSD1 overexpressed in microsomal fraction of HEK293 c... | 25590374 |
| MCF7 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... | 28318944 |
| HepG2 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr... | 28318944 |
| KB | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human KB cells assessed as growth inhibition after 72 hrs b... | 28318944 |
| Lu1 | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human Lu1 cells assessed as growth inhibition after 72 hrs ... | 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