Compound Detail
CHEMBL5418259
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N[C@H]1C[C@@H](N2Cc3nn4c(C(F)(F)F)cc(C(F)(F)F)nc4c3C2)CO[C@@H]1c1cc(F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL5418259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IEWBFSLZDMTBQL-FWVNDXEPSA-N |
1
Targets
1
Activities
1
Assay Types
7
PK Parameters
2
Publications
0
Known Names
Molecular Properties
507.4
MW (Da)
4.22
ALogP
6
HBA
1
HBD
68.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3700.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 234.53 | nM | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| T1/2 | 25.4 | hr | Rattus norvegicus |
| T1/2 | 25.4 | hr | Rattus norvegicus |
| Tmax | 5.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of DPP-4 (unknown origin) | 37647598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37647598 | 10.1021/acs.jmedchem.3c00412 | ADMET | 7 |
| 37647598 | 10.1021/acs.jmedchem.3c00412 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine