Compound Detail
CHEMBL3112967
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 | CHEMBL3112967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXWVCAHIYMQJOK-PPUGGXLSSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
427.9
MW (Da)
3.25
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.65 | 4.65 | 22400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 91.56 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 69.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 21.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 57.8 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| Tmax | 3.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant DPP4 (39 to 766) | 24439847 |
| Cytochrome P450 2D6 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of CYP2D6 (unknown origin) | 24439847 |
| Dipeptidyl peptidase 9 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human recombinant DPP9 | 24439847 |
| Dipeptidyl peptidase 8 | IC50 | = | 22400.0 | nM | 4.65 | Inhibition of human recombinant DPP8 | 24439847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Rattus norvegicus | 7 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 8 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Liver microsome | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 9 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Cytochrome P450 2D6 | 1 |
| 24439847 | 10.1016/j.bmcl.2013.12.118 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine