Compound Detail
CHEMBL373257
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Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL373257 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRKIPPLTMSQJLF-UHFFFAOYSA-N |
5
Targets
9
Activities
2
Assay Types
12
PK Parameters
16
Publications
0
Known Names
Molecular Properties
497.5
MW (Da)
6.23
ALogP
6
HBA
0
HBD
69.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.72
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL3910 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL4235 | IC50 | 8.7 | 8.6733 | 2.0 | 3 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| 11-beta-hydroxysteroid dehydrogenase 1 CHEMBL2391 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| 11-beta-hydroxysteroid dehydrogenase type 2 CHEMBL3746 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2835.75 | ng.hr.mL-1 | Mus musculus |
| AUC | 3084.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4751.12 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 5.88 | mL.min-1.kg-1 | Mus musculus |
| CL | 5.39 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.51 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 58.0 | % | Mus musculus |
| F | 83.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 17.7 | hr | Mus musculus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 9.87 | 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 | Ki | = | 1.3 | nM | 8.89 | Inhibition of rat 11beta-HSD1 | 23659858 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1.9 | nM | 8.72 | Inhibitory activity against mouse 11beta-HSD1 | 16185866 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 1.995 | nM | 8.7 | Inhibition of 11beta-HSD1 | 18314331 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2.2 | nM | 8.66 | Inhibitory activity against human 11beta-HSD1 | 16185866 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human 11beta-HSD1 | 18652443 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human 11beta-HSD1 expressed in CHO cells assessed as conversion of... | 19053753 |
| 11-beta-hydroxysteroid dehydrogenase 1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of rat 11beta-HSD1 | 23659858 |
| 11-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion ... | 23659858 |
Literature References
Data from ChEMBL 36 via Core Engine