Compound Detail
CHEMBL237119
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CN(C)C(=O)[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL237119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPGNHGMZLLVIHB-UFYCRDLUSA-N |
4
Targets
7
Activities
1
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
401.5
MW (Da)
2.56
ALogP
3
HBA
1
HBD
66.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 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 | 7.62 | 7.62 | 24.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 7.16 | 5.66 | 69.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.34 | 5.34 | 4600.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6.2 | uM.hr/mg.kg | Rattus norvegicus |
| CL | 4.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 67.0 | % | Rattus norvegicus |
| F | 67.0 | % | 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 human DPP4 | 17851076 |
| Dipeptidyl peptidase 2 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of QPP | 19217790 |
| Dipeptidyl peptidase 9 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of DPP9 | 19217790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human ERG | 17851076 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of human ERG | 19217790 |
| Dipeptidyl peptidase 9 | IC50 | = | 69000.0 | nM | 4.16 | Inhibition of human DPP9 | 17851076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Rattus norvegicus | 3 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 4 | 1 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 8 | 1 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 9 | 1 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Mus musculus | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 4 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 2 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 8 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Dipeptidyl peptidase 9 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Rattus norvegicus | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine