Compound Detail
CHEMBL401304
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N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL401304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILWOOGUHZKNTQQ-DNVCBOLYSA-N |
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
5
Publications
0
Known Names
Molecular Properties
515.4
MW (Da)
3.94
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.146 | uM.hr.Kg/mg | Rattus norvegicus |
| CL | 76.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 32.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of DPP4 | 17827003 |
| Dipeptidyl peptidase 8 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of DPP8 | 17827003 |
| Dipeptidyl peptidase 9 | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of DPP9 | 17827003 |
| Dipeptidyl peptidase 2 | IC50 | = | 60000.0 | nM | 4.22 | Inhibition of QPP | 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 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