Compound Detail
CHEMBL471960
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N#Cc1ccccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
Basic Information
| ChEMBL ID | CHEMBL471960 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDCOILYSFOFPMK-XHWCBRGXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
1.05
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 6.39 | 6.39 | 406.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.14 | 6.14 | 729.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of human plasma DPP4 | 18602260 |
| Dipeptidyl peptidase 2 | IC50 | = | 406.0 | nM | 6.39 | Inhibition of DPP2 | 18602260 |
| Dipeptidyl peptidase 9 | IC50 | = | 729.0 | nM | 6.14 | Inhibition of DPP9 | 18602260 |
| Dipeptidyl peptidase 8 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of DPP8 | 18602260 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine