Compound Detail
CHEMBL1642600
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccccc3F)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1642600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKUMUYGOIJXCQV-XZZVZQAVSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
5.18
ALogP
4
HBA
2
HBD
92.9
PSA (Ų)
0.49
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 9.22 | 8.045 | 0.6 | 4 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | IC50 | 6.84 | 6.84 | 144.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6790.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 2.5 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 5.7 | nM | 8.24 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 144.0 | nM | 6.84 | Inhibition of rat 11beta-HSD1 assessed as inhibition of conversion of [3H]cortis... | 21093258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Rattus norvegicus | 9 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | 11-beta-hydroxysteroid dehydrogenase 1 | 5 |
| 21093258 | 10.1016/j.bmcl.2010.10.129 | Liver microsomes | 2 |
Data from ChEMBL 36 via Core Engine