Compound Detail
CHEMBL400722
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NC(CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1C(O)C1CC1)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL400722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWBSQBGRKYZZLO-BROWOHMESA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
2.33
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.199 | uM.hr.Kg/mg | Rattus norvegicus |
| CL | 91.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 5.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of DPP4 | 17827003 |
| Dipeptidyl peptidase 2 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of QPP | 17827003 |
| Dipeptidyl peptidase 8 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of DPP8 | 17827003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Rattus norvegicus | 4 |
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Dipeptidyl peptidase 4 | 1 |
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Dipeptidyl peptidase 9 | 1 |
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Dipeptidyl peptidase 2 | 1 |
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine