Compound Detail
CHEMBL237783
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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 | CHEMBL237783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGSCYJBANJLMBU-QXGSTGNESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
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 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.58 | 6.375 | 260.0 | 2 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of human DPP4 | 17851076 |
| Dipeptidyl peptidase 4 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of human DPP4 in presence of 50 % human serum | 17851076 |
| Dipeptidyl peptidase 9 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human DPP9 | 17851076 |
| Dipeptidyl peptidase 8 | IC50 | = | 95000.0 | nM | 4.02 | Inhibition of human DPP8 | 17851076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine