Compound Detail
CHEMBL5271401
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O=C(CNc1nc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)nc(N2CCOCC2)n1)Nc1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL5271401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAVOGWWPYUVDEH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
585.6
MW (Da)
2.90
ALogP
12
HBA
4
HBD
163.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.63 | 8.63 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.32 | nM | 8.63 | 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