Compound Detail
CHEMBL4062977
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Cl.N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](CCc3nnc(-c4ccccn4)n32)C1)Cc1cc(F)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL4062977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDUODBWXZMZYBX-ASAHSLQZSA-N |
| Parent Compound | CHEMBL4116400 |
| Active Moiety | CHEMBL4116400 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
3.05
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.36 | 7.36 | 43.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 43.4 | nM | 7.36 | 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