Compound Detail
CHEMBL238516
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O=C([C@@H]1C[C@H](N2CCC(c3ccc([N+](=O)[O-])cc3)CC2)CN1)N1CCSC1
Basic Information
| ChEMBL ID | CHEMBL238516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJZYTZXFCCJKMT-ROUUACIJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
2.04
ALogP
6
HBA
1
HBD
78.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of DPP4 in human plasma by fluorescence assay | 17317162 |
| Dipeptidyl peptidase 4 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of DPP4 in rat plasma by fluorescence assay | 17317162 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17317162 | 10.1016/j.bmcl.2007.01.110 | Dipeptidyl peptidase 4 | 2 |
Data from ChEMBL 36 via Core Engine