Compound Detail
CHEMBL4550812
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Basic Information
| ChEMBL ID | CHEMBL4550812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OGGAKUIGELBYAA-GHTZIAJQSA-N |
1
Targets
2
Activities
2
Assay Types
16
PK Parameters
5
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
4.14
ALogP
4
HBA
1
HBD
68.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Kd 1 meas. best 9.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Kd | 9.75 | 9.75 | 0.2 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23162.26 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 85621.4 | ng.hr.mL-1 | Mus musculus |
| AUC | 82006.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 11752.88 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 15377.72 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.1 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5224.27 | nM | Rattus norvegicus |
| Cmax | 3608.6 | nM | Rattus norvegicus |
| Cmax | 4612.86 | nM | Mus musculus |
| F | 98.54 | % | Rattus norvegicus |
| MRT | 40.68 | hr | Mus musculus |
| MRT | 15.87 | hr | Rattus norvegicus |
| T1/2 | 11.9 | hr | Rattus norvegicus |
| T1/2 | 25.31 | hr | Mus musculus |
| Tmax | 6.67 | hr | Rattus norvegicus |
| Tmax | 10.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Kd | = | 0.177 | nM | 9.75 | Binding affinity to DPP4 (unknown origin) expressed in baculovirus expressing sy... | 30694668 |
| Dipeptidyl peptidase 4 | IC50 | = | 2.0 | nM | 8.7 | Inhibition Activity Assay: Screening Method:Name of method: Activity Evaluation ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30694668 | 10.1021/acs.jmedchem.8b01491 | ADMET | 29 |
| 30694668 | 10.1021/acs.jmedchem.8b01491 | Mus musculus | 16 |
| 30694668 | 10.1021/acs.jmedchem.8b01491 | Dipeptidyl peptidase 4 | 4 |
| 30694668 | 10.1021/acs.jmedchem.8b01491 | Rattus norvegicus | 2 |
| 30694668 | 10.1021/acs.jmedchem.8b01491 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine