Compound Detail
CHEMBL1642593
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](CCC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1642593 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGXWRFSOCBTDDI-YGPDHOBYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.21
ALogP
3
HBA
2
HBD
83.6
PSA (Ų)
0.52
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 9.1 | 8.1775 | 0.8 | 4 |
| Unchecked CHEMBL612545 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.0 | mL.min-1.kg-1 | Macaca fascicularis |
| F | 81.0 | % | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3.9 | nM | 8.41 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... | 21093258 |
| Unchecked | IC50 | = | 22.0 | nM | 7.66 | Inhibition of cynomolgus monkey 11beta-HSD1 assessed as inhibition of conversion... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 37.0 | nM | 7.43 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Cynomolgus monkey | 6 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | 11-beta-hydroxysteroid dehydrogenase 1 | 4 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Liver microsomes | 2 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine