Compound Detail
CHEMBL479983
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N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nccs3)C[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL479983 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JGKLCLPAWVWMML-ZXPJVPCYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
0.63
ALogP
6
HBA
1
HBD
72.3
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 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.84 | 6.84 | 146.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.35 | 6.35 | 448.0 | 1 |
| Dipeptidyl peptidase 2 CHEMBL3976 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 4.94 | 4.94 | 11499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 146.0 | nM | 6.84 | Inhibition of human plasma DPP4 | 18602260 |
| Dipeptidyl peptidase 9 | IC50 | = | 448.0 | nM | 6.35 | Inhibition of DPP9 | 18602260 |
| Dipeptidyl peptidase 2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of DPP2 | 18602260 |
| Dipeptidyl peptidase 8 | IC50 | = | 11499.0 | nM | 4.94 | 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