Compound Detail
CHEMBL2147712
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Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2147712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUBVFVIHMGDKMU-PMACEKPBSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.6
MW (Da)
1.71
ALogP
7
HBA
1
HBD
56.6
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Dipeptidyl peptidase 8 CHEMBL4657 | IC50 | 7.07 | 7.07 | 86.0 | 1 |
| Dipeptidyl peptidase 9 CHEMBL4793 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of DPP4 in human plasma using GLY-Pro-MCA as substrate after 60 mins ... | 22959556 |
| Dipeptidyl peptidase 4 | IC50 | = | 0.49 | nM | 9.31 | Inhibition of DPP4 in rat plasma using GLY-Pro-MCA as substrate after 60 mins by... | 22959556 |
| Dipeptidyl peptidase 8 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-ba... | 22959556 |
| Dipeptidyl peptidase 9 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-ba... | 22959556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959556 | 10.1016/j.bmc.2012.08.012 | Dipeptidyl peptidase 4 | 2 |
| 22959556 | 10.1016/j.bmc.2012.08.012 | Rattus norvegicus | 2 |
| 22959556 | 10.1016/j.bmc.2012.08.012 | Unchecked | 2 |
| 22959556 | 10.1016/j.bmc.2012.08.012 | Dipeptidyl peptidase 8 | 1 |
| 22959556 | 10.1016/j.bmc.2012.08.012 | Dipeptidyl peptidase 9 | 1 |
Data from ChEMBL 36 via Core Engine