Compound Detail
CHEMBL474025
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CC(C)(CC(=O)N1CCc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL474025 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJJUESTYYWWGJS-JUOYHRLASA-N |
| Parent Compound | CHEMBL1186663 |
| Active Moiety | CHEMBL1186663 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
368.5
MW (Da)
1.83
ALogP
4
HBA
1
HBD
90.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of DPP4 | 19269819 |
| Dipeptidyl peptidase 8 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of DPP8 | 19269819 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Unchecked | 2 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 4 | 1 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 8 | 1 |
| 19269819 | 10.1016/j.bmcl.2009.02.061 | Dipeptidyl peptidase 2 | 1 |
Data from ChEMBL 36 via Core Engine