Compound Detail
CHEMBL3645491
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CS(=O)(=O)n1cc2c(n1)CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3645491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHALHPKVYBFTTL-FNQZTFSBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
1.28
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.66 | 8.66 | 2.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.2 | nM | 8.66 | Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV. | - |
| Dipeptidyl peptidase 4 | IC50 | = | 2.2 | nM | 8.66 | Fluorometric Assay: A continuous fluorometric assay is employed with the substra... | - |
Data from ChEMBL 36 via Core Engine