Compound Detail
CHEMBL93319
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Basic Information
| ChEMBL ID | CHEMBL93319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUAVIHWBWBQURE-YWIQKCBGSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
215.2
MW (Da)
-0.39
ALogP
6
HBA
1
HBD
69.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.37
Ki 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-glucosidase A CHEMBL4622 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Beta-galactosidase CHEMBL4753 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Beta-galactosidase CHEMBL4753 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
| Beta-galactosidase CHEMBL2522 | Ki | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-glucosidase A | Ki | = | 5000.0 | nM | 5.3 | Inhibition of beta-glucosidase from Caldocellum saccharolyticum | 10021944 |
| Beta-galactosidase | Ki | = | 18000.0 | nM | 4.75 | Inhibition of beta-galactosidase from Aspergillus niger | 10021944 |
| Beta-galactosidase | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of beta-galactosidase from Aspergillus niger | 10021944 |
| Beta-galactosidase | Ki | = | 72000.0 | nM | 4.14 | Inhibition of beta-galactosidase from Aspergillus oryzae | 10021944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10021944 | 10.1016/s0960-894x(98)00722-7 | Beta-galactosidase | 8 |
| 10021944 | 10.1016/s0960-894x(98)00722-7 | Beta-glucosidase A | 3 |
Data from ChEMBL 36 via Core Engine