Compound Detail
CHEMBL1214943
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Basic Information
| ChEMBL ID | CHEMBL1214943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNRQGIJBOGTUFQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
8
PK Parameters
8
Publications
0
Known Names
Molecular Properties
420.3
MW (Da)
2.94
ALogP
6
HBA
1
HBD
85.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.66 | 8.66 | 2.2 | 2 |
| Dipeptidyl peptidase 9 CHEMBL4793 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | Ki | 8.62 | 8.62 | 2.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 300.09 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 25.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 7.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 324.0 | nM | Rattus norvegicus |
| F | 54.0 | % | Rattus norvegicus |
| F | 76.0 | % | Canis lupus familiaris |
| T1/2 | 1.6 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 2.2 | nM | 8.66 | Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage | 20684603 |
| Dipeptidyl peptidase 9 | Ki | = | 2.2 | nM | 8.66 | Inhibition of human DPP9 | 20684603 |
| Dipeptidyl peptidase 4 | Ki | = | 2.2 | nM | 8.66 | Inhibition of dipeptidyl peptidase 4 (unknown origin) | - |
| Dipeptidyl peptidase 8 | Ki | = | 2.4 | nM | 8.62 | Inhibition of human DPP8 | 20684603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684603 | 10.1021/jm100634a | Rattus norvegicus | 7 |
| 20684603 | 10.1021/jm100634a | Canis familiaris | 5 |
| 20684603 | 10.1021/jm100634a | Mus musculus | 2 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 4 | 1 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 8 | 1 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 9 | 1 |
| 20684603 | 10.1021/jm100634a | ADMET | 1 |
| - | 10.1007/s00044-012-0455-6 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine