Compound Detail
CHEMBL474002
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CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)C(=O)N1CCC[C@H]1C#N.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL474002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFTKTBWPOHTACP-LJZXGAKHSA-N |
| Parent Compound | CHEMBL1186661 |
| Active Moiety | CHEMBL1186661 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
0.90
ALogP
7
HBA
1
HBD
121.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of DPP4 | 19269819 |
| Dipeptidyl peptidase 8 | IC50 | = | 17000.0 | nM | 4.77 | 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