Compound Detail
CHEMBL4646510
COFROGLIPTIN 🧪 Phase II
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🧪 Phase II
CS(=O)(=O)n1cc2c(n1)CN([C@@H]1C[C@H](N)[C@@H](c3cc(F)ccc3F)O[C@@H]1C(F)(F)F)C2
Basic Information
| ChEMBL ID | CHEMBL4646510 |
| Name | COFROGLIPTIN |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | GUBOXFWNNXSQNH-SVGFKBNWSA-N |
4
Targets
5
Activities
1
Assay Types
10
PK Parameters
18
Publications
4
Known Names
Molecular Properties
466.4
MW (Da)
2.07
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 5 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
| Cytochrome P450 3A5 CHEMBL3019 | IC50 | 4.34 | 4.34 | 45800.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.34 | 4.34 | 45800.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 4.12 | 4.12 | 76300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 34870.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 4235800.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3598550.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 7898.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.8 | mL.min-1.g-1 | Mus musculus |
| CL | 2.57 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 754.67 | nM | Mus musculus |
| F | 62.2 | % | Mus musculus |
| T1/2 | 25.6 | hr | Mus musculus |
| T1/2 | 29.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC s... | 32452679 |
| Dipeptidyl peptidase 4 | IC50 | = | 4.18 | nM | 8.38 | Inhibition of DPP4 (unknown origin) | 38704940 |
| Cytochrome P450 3A4 | IC50 | = | 45800.0 | nM | 4.34 | Inhibition of recombinant human CYP3A4 using midazolam as substrate | 32452679 |
| Cytochrome P450 3A5 | IC50 | = | 45800.0 | nM | 4.34 | Inhibition of recombinant human CYP3A5 using midazolam as substrate | 32452679 |
| Cytochrome P450 2C8 | IC50 | = | 76300.0 | nM | 4.12 | Inhibition of recombinant human CYP2C8 | 32452679 |
Literature References
Data from ChEMBL 36 via Core Engine