Compound Detail
CHEMBL4640418
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CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)[C@H]1F)C2
Basic Information
| ChEMBL ID | CHEMBL4640418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIDRMKNRRUHEKK-LUKYLMHMSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
1.09
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.66 | 7.66 | 22.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 23543.0 | ng.hr.mL-1 | Mus musculus |
| CL | 1.2 | mL.min-1.g-1 | Mus musculus |
| CL | 0.645 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 3784.55 | nM | Mus musculus |
| F | 45.4 | % | Mus musculus |
| T1/2 | 20.9 | hr | Mus musculus |
| T1/2 | 19.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 22.1 | nM | 7.66 | Inhibition of human recombinant DPP4 incubated for 15 mins using Gly-Pro-7-AMC s... | 32452679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32452679 | 10.1021/acs.jmedchem.0c00374 | ADMET | 8 |
| 32452679 | 10.1021/acs.jmedchem.0c00374 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine