Compound Detail
CHEMBL1642601
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C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)=O)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1642601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBEVGNPGCWXRME-HRNNMHKYSA-N |
1
Targets
4
Activities
1
Assay Types
12
PK Parameters
5
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 4 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 9.3 | 8.1275 | 0.5 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.6833 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.4833 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 0.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2162.51 | nM | Rattus norvegicus |
| Cmax | 403.8 | nM | Macaca fascicularis |
| Cmax | 3521.26 | nM | Canis lupus familiaris |
| F | 72.0 | % | Rattus norvegicus |
| F | 38.0 | % | Macaca fascicularis |
| F | 88.0 | % | Canis lupus familiaris |
| T1/2 | 43.0 | hr | Rattus norvegicus |
| T1/2 | 27.0 | hr | Macaca fascicularis |
| T1/2 | 78.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human full length 11beta-HSD1 assessed as inhibition of conversion... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human recombinant full length 11beta-HSD1 expressed in human adipo... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 34.0 | nM | 7.47 | Inhibition of human recombinant full length 11beta-HSD1 expressed in HEK293 cell... | 21093258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25408839 | 10.1021/ml500331y | Cynomolgus monkey | 6 |
| 25408839 | 10.1021/ml500331y | Rattus norvegicus | 5 |
| 25408839 | 10.1021/ml500331y | Canis familiaris | 5 |
| 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 |
Data from ChEMBL 36 via Core Engine