Compound Detail
CHEMBL557187
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Basic Information
| ChEMBL ID | CHEMBL557187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWXASFUSSRYURK-HNCPQSOCSA-N |
| Parent Compound | CHEMBL479370 |
| Active Moiety | CHEMBL479370 |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names
Molecular Properties
339.3
MW (Da)
1.00
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.033 | uM h/mpk | Rattus norvegicus |
| CL | 40.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 30.0 | nM | Rattus norvegicus |
| F | 3.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 68.0 | nM | 7.17 | In vitro inhibitory concentration was measured against dipeptidylpeptidase IV | 15634008 |
| Dipeptidyl peptidase 8 | IC50 | = | 72000.0 | nM | 4.14 | In vitro inhibitory concentration was measured against dipeptidylpeptidase 8 | 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