Compound Detail
CHEMBL471785
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N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(=O)NC4CC4)cc3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL471785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJBQZELNMCCKGD-DSJBJITLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
1.07
ALogP
5
HBA
2
HBD
88.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 5.43 | 5.43 | 3740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 3740.0 | nM | 5.43 | Inhibition of human plasma DPP4 | 18602260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18602260 | 10.1016/j.bmcl.2008.05.101 | Unchecked | 4 |
| 18602260 | 10.1016/j.bmcl.2008.05.101 | Dipeptidyl peptidase 4 | 1 |
| 18602260 | 10.1016/j.bmcl.2008.05.101 | Dipeptidyl peptidase 2 | 1 |
| 18602260 | 10.1016/j.bmcl.2008.05.101 | Dipeptidyl peptidase 8 | 1 |
| 18602260 | 10.1016/j.bmcl.2008.05.101 | Dipeptidyl peptidase 9 | 1 |
| 18602260 | 10.1016/j.bmcl.2008.05.101 | Prolyl endopeptidase | 1 |
| 18602260 | 10.1016/j.bmcl.2008.05.101 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine