Compound Detail
CHEMBL473347
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](O)(CC3CC3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL473347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXJONFBLCYMLME-ILWGZMRPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
4.53
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.38 | 7.5867 | 4.2 | 3 |
| HeLa CHEMBL399 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of FLAG-tagged full length human 11beta-HSD1 expressed in baculovirus... | 19185488 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cell... | 19185488 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 154.0 | nM | 6.81 | Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cell... | 19185488 |
| HeLa | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay | 19185488 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19185488 | 10.1016/j.bmcl.2009.01.026 | 11-beta-hydroxysteroid dehydrogenase 1 | 3 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Liver microsomes | 2 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | HeLa | 1 |
| 19185488 | 10.1016/j.bmcl.2009.01.026 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine