Compound Detail
CHEMBL279944
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Basic Information
| ChEMBL ID | CHEMBL279944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXNGRRJMDFPNGD-ULQDDVLXSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
2.67
ALogP
4
HBA
2
HBD
84.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Ki 1 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against human Dipeptidylpeptidase IV | 14980678 |
| Dipeptidyl peptidase 2 | IC50 | = | 410.0 | nM | 6.39 | Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym... | 14980678 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 42000.0 | nM | 4.38 | Binding affinity towards human ERG potassium ion channel was determined | 14980678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980678 | 10.1016/j.bmcl.2003.12.040 | Dipeptidyl peptidase 4 | 1 |
| 14980678 | 10.1016/j.bmcl.2003.12.040 | Dipeptidyl peptidase 2 | 1 |
| 14980678 | 10.1016/j.bmcl.2003.12.040 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine