Compound Detail
CHEMBL3618490
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CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(C)C(NC4C=C(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
Basic Information
| ChEMBL ID | CHEMBL3618490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGUKUMIFPSRPEM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
948.9
MW (Da)
-11.73
ALogP
27
HBA
20
HBD
452.8
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-amylase 1A CHEMBL2478 | Ki | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-amylase 1A | Ki | = | 700.0 | nM | 6.16 | Inhibition of human salivary alpha-amylase using GalG2CNP as substrate | 26395057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26395057 | 10.1016/j.bmc.2015.09.007 | Alpha-amylase 1A | 1 |
Data from ChEMBL 36 via Core Engine