Compound Detail
CHEMBL1651766
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Basic Information
| ChEMBL ID | CHEMBL1651766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCZKDUARZRJQHC-OAHLLOKOSA-N |
1
Targets
1
Activities
1
Assay Types
27
PK Parameters
10
Publications
0
Known Names
Molecular Properties
365.5
MW (Da)
2.31
ALogP
7
HBA
1
HBD
87.9
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1480.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 690.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13260.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 11210.0 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 6.97 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 22.18 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 11.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 3365.62 | nM | Rattus norvegicus |
| Cmax | 465.17 | nM | Rattus norvegicus |
| Cmax | 15733.6 | nM | Canis lupus familiaris |
| Cmax | 5664.09 | nM | Canis lupus familiaris |
| F | 23.7 | % | Rattus norvegicus |
| F | 42.3 | % | Canis lupus familiaris |
| F | 23.3 | % | Rattus norvegicus |
| MRT | 2.7 | hr | Rattus norvegicus |
| MRT | 6.7 | hr | Rattus norvegicus |
| MRT | 6.0 | hr | Canis lupus familiaris |
| MRT | 9.0 | hr | Canis lupus familiaris |
| T1/2 | 5.9 | hr | Rattus norvegicus |
| T1/2 | 7.0 | hr | Rattus norvegicus |
| T1/2 | 10.14 | hr | Canis lupus familiaris |
| T1/2 | 11.29 | hr | Canis lupus familiaris |
| Tmax | 0.04 | hr | Rattus norvegicus |
| Tmax | 0.59 | hr | Rattus norvegicus |
| Tmax | 0.1 | hr | Canis lupus familiaris |
| Tmax | 0.91 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.33 | nM | 9.48 | Inhibition of DPP4 after 20 mins by fluorescence assay | 21106276 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Rattus norvegicus | 13 |
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Canis familiaris | 13 |
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Dipeptidyl peptidase 4 | 2 |
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Mus musculus | 2 |
| 22475866 | 10.1016/j.ejmech.2012.03.015 | Liver microsomes | 2 |
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Dipeptidyl peptidase 8 | 1 |
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Dipeptidyl peptidase 9 | 1 |
| 21106276 | 10.1016/j.ejmech.2010.10.016 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22475866 | 10.1016/j.ejmech.2012.03.015 | Mus musculus | 1 |
| 22475866 | 10.1016/j.ejmech.2012.03.015 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine