Compound Detail
CHEMBL425483
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Basic Information
| ChEMBL ID | CHEMBL425483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMOSOHDOZCRMML-QGZVFWFLSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
2.38
ALogP
6
HBA
1
HBD
87.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.6 | 5.6 | 2500.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 83.0 | % | Rattus norvegicus |
| T1/2 | 0.5167 | hr | Rattus norvegicus |
| T1/2 | 3.333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human DPP4 | 17441705 |
| Cytochrome P450 3A4 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human CYP3A4 | 17441705 |
| Cytochrome P450 3A4 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of CYP3A4 | 19217790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17441705 | 10.1021/jm070104l | Liver microsomes | 2 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Rattus norvegicus | 2 |
| 17441705 | 10.1021/jm070104l | Dipeptidyl peptidase 4 | 1 |
| 17441705 | 10.1021/jm070104l | Dipeptidyl peptidase 8 | 1 |
| 17441705 | 10.1021/jm070104l | Cytochrome P450 3A4 | 1 |
| 17441705 | 10.1021/jm070104l | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19217790 | 10.1016/j.bmc.2009.01.061 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine