Compound Detail
CHEMBL3944427
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COc1cc2c3c(ccc2cc1S(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
Basic Information
| ChEMBL ID | CHEMBL3944427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SJNBVFRWTRWQOE-LAUBAEHRSA-N |
1
Targets
3
Activities
2
Assay Types
12
PK Parameters
2
Publications
0
Known Names
Molecular Properties
437.4
MW (Da)
3.67
ALogP
5
HBA
1
HBD
78.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.72
Kd 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.72 | 8.71 | 1.9 | 2 |
| Dipeptidyl peptidase 4 CHEMBL284 | Kd | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 24208.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 25460.37 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 26527.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 26373.69 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.6667 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 5299.01 | nM | Rattus norvegicus |
| F | 54.79 | % | Rattus norvegicus |
| MRT | 7.56 | hr | Rattus norvegicus |
| MRT | 9.05 | hr | Rattus norvegicus |
| T1/2 | 5.35 | hr | Rattus norvegicus |
| T1/2 | 6.83 | hr | Rattus norvegicus |
| Tmax | 4.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.9 | nM | 8.72 | Inhibition of DPP4 (unknown origin) expressed in Sf9 cells using Gly-Pro-AMC sub... | 27396490 |
| Dipeptidyl peptidase 4 | IC50 | = | 2.0 | nM | 8.7 | Inhibition Activity Assay: Screening Method:Name of method: Activity Evaluation ... | - |
| Dipeptidyl peptidase 4 | Kd | = | 11.0 | nM | 7.96 | Binding affinity to DPP4 (unknown origin) assessed as dissociation constant by S... | 27396490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27396490 | 10.1021/acs.jmedchem.6b00505 | ADMET | 13 |
| 27396490 | 10.1021/acs.jmedchem.6b00505 | Dipeptidyl peptidase 4 | 5 |
Data from ChEMBL 36 via Core Engine