Compound Detail
CHEMBL4452661
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N[C@@H](CC(=O)NC1(c2nc3ccc(OCCCCCC(=O)NCCS(=O)(=O)O)cc3s2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4452661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJVCRIVHERIGND-VEIFNGETSA-N |
| Parent Compound | CHEMBL4595652 |
| Active Moiety | CHEMBL4595652 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
734.8
MW (Da)
3.14
ALogP
10
HBA
4
HBD
194.8
PSA (Ų)
0.10
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL3883 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of DPP4 in C57BL/6 mouse serum pre-incubated for 5 mins followed by G... | 31747282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31747282 | 10.1021/acs.jmedchem.9b01649 | No relevant target | 3 |
| 31747282 | 10.1021/acs.jmedchem.9b01649 | ADMET | 3 |
| 31747282 | 10.1021/acs.jmedchem.9b01649 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine