Compound Detail
CHEMBL3942843
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COc1cc2c3c(ccc2cc1NS(C)(=O)=O)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3
Basic Information
| ChEMBL ID | CHEMBL3942843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSAQPXUTUJAYBB-LAUBAEHRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
3.64
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.21 | 7.865 | 6.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 6.13 | nM | 8.21 | Inhibition of DPP4 (unknown origin) expressed in Sf9 cells using Gly-Pro-AMC sub... | 27396490 |
| Dipeptidyl peptidase 4 | IC50 | = | 30.0 | nM | 7.52 | Inhibition Activity Assay: Screening Method:Name of method: Activity Evaluation ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27396490 | 10.1021/acs.jmedchem.6b00505 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine