Compound Detail
CHEMBL4091969
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Basic Information
| ChEMBL ID | CHEMBL4091969 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPJTVWWSISLBHY-FXUDXRNXSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
330.5
MW (Da)
0.96
ALogP
6
HBA
5
HBD
105.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Ki 2 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL3482 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.47 | 7.47 | 33.5 | 1 |
| Beta-galactosidase CHEMBL3482 | IC50 | 7.37 | 7.37 | 42.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.32 | 7.32 | 48.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 0.24 | nM | 9.62 | Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n... | 28844803 |
| Unchecked | IC50 | = | 33.5 | nM | 7.47 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 28844803 |
| Beta-galactosidase | IC50 | = | 42.7 | nM | 7.37 | Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... | 28844803 |
| Unchecked | Ki | = | 48.4 | nM | 7.32 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 28844803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28844803 | 10.1016/j.bmc.2017.07.020 | Beta-galactosidase | 4 |
| 28844803 | 10.1016/j.bmc.2017.07.020 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine