Compound Detail
CHEMBL22359
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Basic Information
| ChEMBL ID | CHEMBL22359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQBOWELYOBLTAR-RBOXIYTFSA-N |
3
Targets
6
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.5
MW (Da)
2.11
ALogP
4
HBA
2
HBD
75.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
Ki 2 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.16 | 6.16 | 690.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.23 | 5.23 | 5900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 81.0 | % | Rattus norvegicus |
| T1/2 | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 53.0 | nM | 7.28 | Inhibitory activity against dipeptidylpeptidase IV. | 14684294 |
| Dipeptidyl peptidase 4 | IC50 | = | 53.0 | nM | 7.28 | Inhibitory activity against human Dipeptidylpeptidase IV | 14980678 |
| Dipeptidyl peptidase 2 | IC50 | = | 690.0 | nM | 6.16 | Inhibitory activity against quiescent cell prolyl peptidase (QPP). | 14684294 |
| Dipeptidyl peptidase 2 | IC50 | = | 690.0 | nM | 6.16 | Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzym... | 14980678 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5900.0 | nM | 5.23 | Binding affinity for Potassium channel HERG Kv11.1 | 14684294 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 5900.0 | nM | 5.23 | Binding affinity towards human ERG potassium ion channel was determined | 14980678 |
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 |
| 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