Compound Detail
CHEMBL2058759
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O=C([C@@H]1C[C@H](N2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)CN1)N1CCSC1
Basic Information
| ChEMBL ID | CHEMBL2058759 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDBWPKFIMACHKK-LPHOPBHVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
2.64
ALogP
6
HBA
1
HBD
51.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of rat DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluoromet... | 22824762 |
| Dipeptidyl peptidase 4 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of human DPP4 using Gly-Pro-MCA as substrate after 60 mins by fluorom... | 22824762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22824762 | 10.1016/j.bmc.2012.06.033 | Dipeptidyl peptidase 4 | 2 |
Data from ChEMBL 36 via Core Engine