Compound Detail
CHEMBL3754250
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Basic Information
| ChEMBL ID | CHEMBL3754250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXSKLPRSARGBAE-ZOBORPQBSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
-0.41
ALogP
6
HBA
4
HBD
94.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.38
IC50 2 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Beta-galactosidase CHEMBL3482 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.47 | 5.385 | 3400.0 | 2 |
| Beta-galactosidase CHEMBL3482 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.38 | 4.38 | 41400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 42.0 | nM | 7.38 | Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitr... | 26740154 |
| Beta-galactosidase | Ki | = | 1500.0 | nM | 5.82 | Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n... | 28844803 |
| Unchecked | Ki | = | 3400.0 | nM | 5.47 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 28844803 |
| Unchecked | Ki | = | 5000.0 | nM | 5.3 | Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys... | 27298003 |
| Beta-galactosidase | IC50 | = | 10800.0 | nM | 4.97 | Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... | 28844803 |
| Unchecked | IC50 | = | 41400.0 | nM | 4.38 | 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 | 5 |
| 28844803 | 10.1016/j.bmc.2017.07.020 | Unchecked | 5 |
| 27298003 | 10.1016/j.bmc.2016.04.069 | Unchecked | 2 |
| 26740154 | 10.1016/j.bmc.2015.12.034 | Beta-galactosidase | 1 |
Data from ChEMBL 36 via Core Engine