Compound Detail
CHEMBL237337
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CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL237337 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNHVIJAGMFQGMS-IHPCNDPISA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
1.47
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Ki 1 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.4 | 8.385 | 4.0 | 2 |
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2.4 | uM.hr/mg.kg | Rattus norvegicus |
| CL | 7.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 43.0 | % | 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 human DPP4 | 17851076 |
| Dipeptidyl peptidase 4 | IC50 | = | 4.3 | nM | 8.37 | Inhibition of dipeptidyl peptidase 4 (unknown origin) | - |
| Dipeptidyl peptidase 4 | Ki | = | 4.3 | nM | 8.37 | Binding affinity to DPP4 | 18457385 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of human ERG | 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 |
| 18457385 | 10.1021/jm8000373 | Dipeptidyl peptidase 4 | 1 |
| - | 10.1007/s00044-012-0455-6 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine