Compound Detail
CHEMBL227089
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Basic Information
| ChEMBL ID | CHEMBL227089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHJKYNSEJIZCAD-QGZVFWFLSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
2.26
ALogP
8
HBA
1
HBD
106.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.783 | hr | Rattus norvegicus |
| T1/2 | 2.433 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human DPP4 | 17441705 |
| Cytochrome P450 3A4 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human CYP3A4 | 17441705 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17441705 | 10.1021/jm070104l | Liver microsomes | 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 |
Data from ChEMBL 36 via Core Engine