Compound Detail
CHEMBL3084822
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CC(=O)O[C@@]12C[C@@H]3C[C@@H](C[C@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL3084822 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBNMIQDSUPJJAH-MGGVOPSTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
1.75
ALogP
5
HBA
1
HBD
82.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 70.0 | nM | 7.16 | 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 | 1 |
Data from ChEMBL 36 via Core Engine