Compound Detail
CHEMBL3084811
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N#C[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3084811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYOKIDBDQMKNDQ-AUOOEQCUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
1.17
ALogP
4
HBA
2
HBD
76.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL4653 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 8.57 | 8.515 | 2.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 2.3 | nM | 8.64 | Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from rat p... | 12801240 |
| Dipeptidyl peptidase 4 | IC50 | = | 2.7 | nM | 8.57 | Inhibitory activity against Dipeptidyl peptidase IV (DPP-IV) obtained from human... | 12801240 |
| Dipeptidyl peptidase 4 | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic... | 12801240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801240 | 10.1021/jm030091l | Dipeptidyl peptidase 4 | 3 |
| 12801240 | 10.1021/jm030091l | Dipeptidyl peptidase 2 | 2 |
Data from ChEMBL 36 via Core Engine