Compound Detail
CHEMBL558196
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Basic Information
| ChEMBL ID | CHEMBL558196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFCSCRMPUHLZNW-HNCPQSOCSA-N |
| Parent Compound | CHEMBL242813 |
| Active Moiety | CHEMBL242813 |
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
389.3
MW (Da)
1.88
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.34 | 4.34 | 46000.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.01 | 4.01 | 98000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.376 | uM h/mpk | Rattus norvegicus |
| CL | 51.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 140.0 | nM | Rattus norvegicus |
| F | 44.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 128.0 | nM | 6.89 | In vitro inhibitory concentration was measured against dipeptidylpeptidase IV | 15634008 |
| Dipeptidyl peptidase 8 | IC50 | = | 46000.0 | nM | 4.34 | In vitro inhibitory concentration was measured against dipeptidylpeptidase 8 | 15634008 |
| Dipeptidyl peptidase 2 | IC50 | = | 98000.0 | nM | 4.01 | In vitro inhibitory concentration was measured against quiescent cell proline di... | 15634008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15634008 | 10.1021/jm0493156 | ADMET | 5 |
| 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