Compound Detail
CHEMBL3084949
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Basic Information
| ChEMBL ID | CHEMBL3084949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPXUSKUJOYAZDE-ZWOKBUDYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
2.99
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
Ki 1 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 51.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
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 | Inhibitory activity against dipeptidylpeptidase IV. | 14684294 |
| Dipeptidyl peptidase 2 | IC50 | = | 900.0 | nM | 6.05 | Inhibitory activity against quiescent cell prolyl peptidase (QPP). | 14684294 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 22000.0 | nM | 4.66 | Binding affinity for Potassium channel HERG Kv11.1 | 14684294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Rattus norvegicus | 3 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Dipeptidyl peptidase 4 | 1 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Dipeptidyl peptidase 2 | 1 |
| 14684294 | 10.1016/j.bmcl.2003.10.016 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine