Compound Detail
CHEMBL1085595
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CC(C)(CC(=O)N1CCN(S(C)(=O)=O)CC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
Basic Information
| ChEMBL ID | CHEMBL1085595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSHBZQRESYODEB-KBPBESRZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
-0.69
ALogP
6
HBA
1
HBD
113.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.82 | 7.72 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of DPP4 in presence of 50% human serum | 20483603 |
| Dipeptidyl peptidase 4 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of DPP4 | 20483603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Rattus norvegicus | 2 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 4 | 2 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 9 | 1 |
| 20483603 | 10.1016/j.bmcl.2010.04.124 | Dipeptidyl peptidase 8 | 1 |
Data from ChEMBL 36 via Core Engine