Compound Detail
CHEMBL5597715
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Cc1nnc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O.O=C(O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5597715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEIKPTLXEHWGMB-XFULWGLBSA-N |
| Parent Compound | CHEMBL5408495 |
| Active Moiety | CHEMBL5408495 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
0.93
ALogP
7
HBA
1
HBD
100.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.27 | nM | 8.64 | Inhibition of DPP4 (unknown origin) | 38704940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38704940 | 10.1016/j.ejmech.2024.116464 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine