Compound Detail
CHEMBL4093298
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CCOc1cccc(-c2nnc3n2[C@@H]2CCN(C(=O)C[C@H](N)Cc4cc(F)c(F)cc4F)C[C@@H]2CC3)n1.Cl
Basic Information
| ChEMBL ID | CHEMBL4093298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CITBPMUCAXWFAY-UTNOBSBTSA-N |
| Parent Compound | CHEMBL4117219 |
| Active Moiety | CHEMBL4117219 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.5
MW (Da)
3.45
ALogP
7
HBA
1
HBD
99.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 139.0 | nM | 6.86 | Inhibition of recombinant human DPP-4 expressed in HEK293 cells using H-Gly-Pro-... | 28128944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28128944 | 10.1021/acs.jmedchem.6b01801 | Dipeptidyl peptidase 4 | 1 |
Data from ChEMBL 36 via Core Engine