Compound Detail
CHEMBL3941804
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3941804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXPAPTOHRVIGJL-LAUBAEHRSA-N |
1
Targets
3
Activities
2
Assay Types
12
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.4
MW (Da)
4.28
ALogP
4
HBA
1
HBD
53.7
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.62
IC50 1 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.69 | 8.69 | 2.1 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | Kd | 8.62 | 8.62 | 2.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3380.54 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3415.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6052.89 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6091.31 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1288.23 | nM | Rattus norvegicus |
| F | 89.18 | % | Rattus norvegicus |
| MRT | 4.87 | hr | Rattus norvegicus |
| MRT | 6.33 | hr | Rattus norvegicus |
| T1/2 | 3.87 | hr | Rattus norvegicus |
| T1/2 | 3.05 | hr | Rattus norvegicus |
| Tmax | 4.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.06 | nM | 8.69 | Inhibition of DPP4 (unknown origin) expressed in Sf9 cells using Gly-Pro-AMC sub... | 27396490 |
| Dipeptidyl peptidase 4 | Kd | = | 2.38 | nM | 8.62 | Binding affinity to DPP4 (unknown origin) assessed as dissociation constant by S... | 27396490 |
| Dipeptidyl peptidase 4 | Kd | = | 2.38 | nM | 8.62 | Binding affinity to DPP4 (unknown origin) expressed in baculovirus expressing sy... | 30694668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27396490 | 10.1021/acs.jmedchem.6b00505 | ADMET | 13 |
| 27396490 | 10.1021/acs.jmedchem.6b00505 | Mus musculus | 9 |
| 27396490 | 10.1021/acs.jmedchem.6b00505 | Dipeptidyl peptidase 4 | 5 |
| 30694668 | 10.1021/acs.jmedchem.8b01491 | Dipeptidyl peptidase 4 | 3 |
| 30694668 | 10.1021/acs.jmedchem.8b01491 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine