Compound Detail
CHEMBL437557
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CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc3ncnn3c2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
Basic Information
| ChEMBL ID | CHEMBL437557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNAZOMVWUGPITI-LNMJFAINSA-N |
3
Targets
4
Activities
1
Assay Types
15
PK Parameters
8
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
1.90
ALogP
6
HBA
1
HBD
96.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.32 | 7.605 | 4.8 | 2 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1973.49 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20631.92 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2915.38 | ng.hr.mL-1 | Macaca mulatta |
| CL | 5.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 0.94 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 5.6 | mL.min-1.kg-1 | Macaca mulatta |
| Cmax | 3300.0 | nM | Rattus norvegicus |
| Cmax | 16000.0 | nM | Canis lupus familiaris |
| Cmax | 2800.0 | nM | Macaca mulatta |
| F | 63.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| F | 97.0 | % | Macaca mulatta |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 3.9 | hr | Canis lupus familiaris |
| T1/2 | 4.1 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human DPP4 | 17851076 |
| Dipeptidyl peptidase 4 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human DPP4 in presence of 50 % human serum | 17851076 |
| Dipeptidyl peptidase 8 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human DPP8 | 17851076 |
| Dipeptidyl peptidase 9 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human DPP9 | 17851076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Rattus norvegicus | 5 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Canis familiaris | 5 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Rhesus monkey | 5 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Dipeptidyl peptidase 4 | 2 |
| 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 | Mus musculus | 1 |
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine