Compound Detail
CHEMBL3084818
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CC(C)N(C(=O)O[C@@]12C[C@@H]3C[C@@H](C[C@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3084818 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATCOLKSQFUSUMA-MLNGRUJYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
3.44
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 CHEMBL284 | IC50 | 6.74 | 6.74 | 183.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 4 | IC50 | = | 183.0 | nM | 6.74 | 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