Compound Detail
CHEMBL1215233
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Basic Information
| ChEMBL ID | CHEMBL1215233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RREWXFWIJFLGBI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
444.3
MW (Da)
3.94
ALogP
7
HBA
2
HBD
103.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 9 CHEMBL4793 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | Ki | 8.89 | 8.89 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.2 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 64.0 | % | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 9 | Ki | = | 0.9 | nM | 9.05 | Inhibition of human DPP9 | 20684603 |
| Dipeptidyl peptidase 4 | Ki | = | 1.1 | nM | 8.96 | Inhibition of human recombinant DPP4 assessed as Gly-Pro-pNA cleavage | 20684603 |
| Dipeptidyl peptidase 8 | Ki | = | 1.3 | nM | 8.89 | Inhibition of human DPP8 | 20684603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684603 | 10.1021/jm100634a | Mus musculus | 6 |
| 20684603 | 10.1021/jm100634a | Rattus norvegicus | 5 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 4 | 1 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 8 | 1 |
| 20684603 | 10.1021/jm100634a | Dipeptidyl peptidase 9 | 1 |
| 20684603 | 10.1021/jm100634a | ADMET | 1 |
| 20684603 | 10.1021/jm100634a | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 20684603 | 10.1021/jm100634a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine