Compound Detail
CHEMBL2441952
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Basic Information
| ChEMBL ID | CHEMBL2441952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PECDPZCIECMGCM-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
15
PK Parameters
14
Publications
0
Known Names
Molecular Properties
407.3
MW (Da)
2.87
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.03
IC50 2 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | Ki | 9.03 | 8.46 | 0.9 | 2 |
| Dipeptidyl peptidase 9 CHEMBL4793 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.665 | 13000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.2 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 10.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 40.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 137.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 56.0 | nM | Mus musculus |
| F | 84.0 | % | Macaca mulatta |
| F | 95.0 | % | Canis lupus familiaris |
| F | 48.0 | % | Rattus norvegicus |
| F | 41.0 | % | Mus musculus |
| Fu | 0.14 | - | Mus musculus |
| T1/2 | 5.6 | hr | Macaca mulatta |
| T1/2 | 7.8 | hr | Canis lupus familiaris |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | Ki | = | 0.94 | nM | 9.03 | Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... | 23964740 |
| Dipeptidyl peptidase 9 | Ki | = | 3.2 | nM | 8.49 | Inhibition of DPP9 (unknown origin) | 23964740 |
| Dipeptidyl peptidase 8 | Ki | = | 4.9 | nM | 8.31 | Inhibition of DPP8 (unknown origin) | 23964740 |
| Dipeptidyl peptidase 4 | Ki | = | 13.0 | nM | 7.89 | Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mi... | 23964740 |
| Cytochrome P450 3A4 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... | 23964740 |
| Cytochrome P450 3A4 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of CYP3A4 (unknown origin) using 7-benzyloxy-4-trifluoromethyl coumar... | 23964740 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23964740 | 10.1021/jm4008906 | Mus musculus | 14 |
| 23964740 | 10.1021/jm4008906 | Rattus norvegicus | 7 |
| 23964740 | 10.1021/jm4008906 | Canis familiaris | 7 |
| 23964740 | 10.1021/jm4008906 | Plasma | 6 |
| 23964740 | 10.1021/jm4008906 | Rhesus monkey | 4 |
| 23964740 | 10.1021/jm4008906 | Caco-2 | 3 |
| 23964740 | 10.1021/jm4008906 | ADMET | 3 |
| 23964740 | 10.1021/jm4008906 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 23964740 | 10.1021/jm4008906 | Unchecked | 2 |
| 23964740 | 10.1021/jm4008906 | Liver | 2 |
| 23964740 | 10.1021/jm4008906 | Cytochrome P450 3A4 | 2 |
| 23964740 | 10.1021/jm4008906 | Dipeptidyl peptidase 9 | 2 |
| 23964740 | 10.1021/jm4008906 | Dipeptidyl peptidase 8 | 2 |
| 23964740 | 10.1021/jm4008906 | Dipeptidyl peptidase 4 | 2 |
Data from ChEMBL 36 via Core Engine