Compound Detail
CHEMBL3112960
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Basic Information
| ChEMBL ID | CHEMBL3112960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GZYLYULZPDSRRD-XYWHTSSQSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
394.9
MW (Da)
3.97
ALogP
5
HBA
1
HBD
73.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1583.19 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 51.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 921.0 | nM | Rattus norvegicus |
| F | 92.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| Tmax | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human recombinant DPP4 (39 to 766) | 24439847 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human ERG by dofetilide binding assay | 24439847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Rattus norvegicus | 9 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Unchecked | 2 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Caco-2 | 2 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 9 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 8 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Cytochrome P450 2D6 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Liver microsome | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine