Compound Detail
CHEMBL2441831
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Basic Information
| ChEMBL ID | CHEMBL2441831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLRHWBQYYDVLMQ-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.3
MW (Da)
3.72
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.92
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 9 CHEMBL4793 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 9 | Ki | = | 1.2 | nM | 8.92 | Inhibition of DPP9 (unknown origin) | 23964740 |
| Dipeptidyl peptidase 8 | Ki | = | 5.5 | nM | 8.26 | Inhibition of DPP8 (unknown origin) | 23964740 |
| Dipeptidyl peptidase 4 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... | 23964740 |
| Cytochrome P450 3A4 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... | 23964740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23964740 | 10.1021/jm4008906 | Liver | 1 |
| 23964740 | 10.1021/jm4008906 | Cytochrome P450 3A4 | 1 |
| 23964740 | 10.1021/jm4008906 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23964740 | 10.1021/jm4008906 | Dipeptidyl peptidase 9 | 1 |
| 23964740 | 10.1021/jm4008906 | Dipeptidyl peptidase 8 | 1 |
| 23964740 | 10.1021/jm4008906 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine