Compound Detail
CHEMBL376498
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CS(=O)(=O)c1ccc(-c2noc([C@@H](CC3CC3)[C@H](N)C(=O)N3CC[C@H](F)C3)n2)c(Cl)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL376498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFWYGGIYTBIIIF-JPZWBZILSA-N |
| Parent Compound | CHEMBL1184890 |
| Active Moiety | CHEMBL1184890 |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
470.9
MW (Da)
2.57
ALogP
7
HBA
1
HBD
119.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.89 | 7.89 | 13.0 | 2 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 5.77 | 5.27 | 1700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of DPP4 | 16919457 |
| Dipeptidyl peptidase 4 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human recombinant DPP4 expressed in insect cell | 18331795 |
| Dipeptidyl peptidase 2 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of QPP | 16919457 |
| Dipeptidyl peptidase 2 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of human recombinant QPP expressed in baculovirus system | 18331795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Unchecked | 6 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 4 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 2 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 9 | 1 |
| 16919457 | 10.1016/j.bmcl.2006.07.061 | Dipeptidyl peptidase 8 | 1 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Dipeptidyl peptidase 4 | 1 |
| 18331795 | 10.1016/j.bmcl.2008.02.050 | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine