Compound Detail
CHEMBL3621529
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Basic Information
| ChEMBL ID | CHEMBL3621529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAJIQEORJZUVIB-UYXSQOIJSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
203.2
MW (Da)
-2.09
ALogP
5
HBA
4
HBD
84.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.62
Ki 3 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.27 | 6.27 | 540.0 | 1 |
| Beta-galactosidase CHEMBL3482 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Beta-galactosidase CHEMBL3482 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 240.0 | nM | 6.62 | Inhibition of aspergillus niger alpha-galactosidase using 10 mM p-nitrophenyl-al... | 26375725 |
| Unchecked | Ki | = | 540.0 | nM | 6.27 | Inhibition of aspergillus niger alpha-galactosidase using 10 mM p-nitrophenyl-al... | 26375725 |
| Beta-galactosidase | Ki | = | 1000.0 | nM | 6.0 | Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-g... | 26375725 |
| Beta-galactosidase | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of bovine liver beta-galactosidase using 10 mM p-nitrophenyl-beta-D-g... | 26375725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Unchecked | 5 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Splenocyte | 3 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | NON-PROTEIN TARGET | 2 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Beta-galactosidase | 2 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | ADMET | 1 |
| 26375725 | 10.1021/acs.jmedchem.5b00951 | Alpha-mannosidase | 1 |
Data from ChEMBL 36 via Core Engine