Compound Detail
CHEMBL228032
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N#Cc1ccc(CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CN[C@H](C(=O)N3CCSC3)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL228032 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRQVFVPVAUKNHM-VXKWHMMOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
445.6
MW (Da)
2.34
ALogP
6
HBA
1
HBD
100.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 6.78 | 6.78 | 168.0 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.64 | 6.64 | 228.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 168.0 | nM | 6.78 | Inhibition of DPP4 in rat plasma by fluorescence assay | 17113301 |
| Dipeptidyl peptidase 4 | IC50 | = | 228.0 | nM | 6.64 | Inhibition of DPP4 in human plasma by fluorescence assay | 17113301 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17113301 | 10.1016/j.bmc.2006.10.059 | Dipeptidyl peptidase 4 | 2 |
Data from ChEMBL 36 via Core Engine