Compound Detail
CHEMBL5268418
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N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C(F)(F)F)c3C2)CO[C@@H]1c1cc(F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL5268418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHGDWAXLKTXTMG-DIOULYMOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
2.03
ALogP
7
HBA
1
HBD
90.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.7 | nM | 9.15 | Inhibition of DPP-4 (unknown origin) | 34428715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34428715 | 10.1016/j.bmc.2021.116354 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine