Compound Detail
CHEMBL537844
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Basic Information
| ChEMBL ID | CHEMBL537844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAPIDVVUZTYESO-UTONKHPSSA-N |
| Parent Compound | CHEMBL1188964 |
| Active Moiety | CHEMBL1188964 |
3
Targets
3
Activities
1
Assay Types
15
PK Parameters
5
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
1.42
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.64 | 6.64 | 231.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.019 | uM h/mpk | Rattus norvegicus |
| AUC | 1.25 | uM h/mpk | Canis lupus familiaris |
| AUC | 0.017 | uM h/mpk | Cercopithecidae |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 26.0 | mL.min-1.kg-1 | Cercopithecidae |
| Cmax | 10.0 | nM | Rattus norvegicus |
| Cmax | 730.0 | nM | Canis lupus familiaris |
| Cmax | 12.0 | nM | Cercopithecidae |
| F | 2.0 | % | Rattus norvegicus |
| F | 33.0 | % | Canis lupus familiaris |
| F | 1.0 | % | Cercopithecidae |
| T1/2 | 1.3 | hr | Cercopithecidae |
| T1/2 | 2.7 | hr | Rattus norvegicus |
| T1/2 | 2.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 231.0 | nM | 6.64 | In vitro inhibitory concentration was measured against dipeptidylpeptidase IV | 15634008 |
| Dipeptidyl peptidase 8 | IC50 | = | 45000.0 | nM | 4.35 | In vitro inhibitory concentration was measured against dipeptidylpeptidase 8 | 15634008 |
| Dipeptidyl peptidase 2 | IC50 | = | 64000.0 | nM | 4.19 | In vitro inhibitory concentration was measured against quiescent cell proline di... | 15634008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634008 | 10.1021/jm0493156 | ADMET | 15 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 4 | 1 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 2 | 1 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 8 | 1 |
| 15634008 | 10.1021/jm0493156 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine