Compound Detail
CHEMBL400752
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N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1CC1CC1)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL400752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBCLRDQHUNDJBO-MLGOLLRUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
461.4
MW (Da)
3.36
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of DPP4 | 17827003 |
| Dipeptidyl peptidase 2 | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of QPP | 17827003 |
| Dipeptidyl peptidase 9 | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of DPP9 | 17827003 |
| Dipeptidyl peptidase 8 | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of DPP8 | 17827003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Dipeptidyl peptidase 4 | 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 |
| 17827003 | 10.1016/j.bmcl.2007.07.100 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine