Compound Detail
CHEMBL4162340
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Basic Information
| ChEMBL ID | CHEMBL4162340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXHPVHPQZWZDSP-OAHLLOKOSA-N |
1
Targets
2
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
366.4
MW (Da)
1.71
ALogP
6
HBA
2
HBD
103.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Ki 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.54 | 8.54 | 2.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1880.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 221.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 10.6 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
| T1/2 | 3.333 | hr | Homo sapiens |
| T1/2 | 5.46 | hr | Rattus norvegicus |
| Tmax | 0.14 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins... | 29078995 |
| Dipeptidyl peptidase 4 | Ki | = | 2.9 | nM | 8.54 | Reversible mixed-type inhibition of human DPP4 using Gly-Pro-AMC as substrate pr... | 29078995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Rattus norvegicus | 10 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Mus musculus | 4 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Dipeptidyl peptidase 4 | 2 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Unchecked | 2 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | ADMET | 2 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Dipeptidyl peptidase 8 | 1 |
| 29078995 | 10.1016/j.ejmech.2017.10.029 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine