Compound Detail
CHEMBL429757
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CCS(=O)(=O)c1ccc(-c2noc(C(C)[C@H](N)C(F)=C3CCCC3)n2)c(Cl)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL429757 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAQVETWQXJNVMC-GUTUVBHSSA-N |
| Parent Compound | CHEMBL1185722 |
| Active Moiety | CHEMBL1185722 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
4.41
ALogP
6
HBA
1
HBD
99.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human recombinant DPP4 expressed in insect cell | 18331795 |
| Dipeptidyl peptidase 2 | IC50 | = | 420.0 | nM | 6.38 | 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 |
| 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