Compound Detail
CHEMBL237997
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CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2cccc3ncnn32)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1
Basic Information
| ChEMBL ID | CHEMBL237997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGSCYJBANJLMBU-LNMJFAINSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
5
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 5 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.6 | 8.1867 | 2.5 | 3 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.93 | uM.hr/mg.kg | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 98.0 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of human DPP4 | 17851076 |
| Dipeptidyl peptidase 4 | IC50 | = | 4.8 | nM | 8.32 | Inhibition of dipeptidyl peptidase 4 (unknown origin) | - |
| Dipeptidyl peptidase 4 | IC50 | = | 23.0 | nM | 7.64 | Inhibition of human DPP4 in presence of 50 % human serum | 17851076 |
| Dipeptidyl peptidase 9 | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of human DPP9 | 17851076 |
| Dipeptidyl peptidase 8 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human DPP8 | 17851076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17851076 | 10.1016/j.bmcl.2007.08.049 | Rattus norvegicus | 4 |
| 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 |
| - | 10.1007/s00044-012-0455-6 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine