Compound Detail
CHEMBL2147059
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COc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21.Cl
Basic Information
| ChEMBL ID | CHEMBL2147059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJGKOMGXIMRKJP-UNTBIKODSA-N |
| Parent Compound | CHEMBL2220075 |
| Active Moiety | CHEMBL2220075 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
2.57
ALogP
8
HBA
2
HBD
115.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 38.0 | nM | 7.42 | Inhibition of DPP4 in human plasma using Gly-Pro-AMC as substrate by fluorimetri... | 22938786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22938786 | 10.1016/j.bmc.2012.07.046 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine