Compound Detail
CHEMBL3359680
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Basic Information
| ChEMBL ID | CHEMBL3359680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBOHQVBIMYGTHT-RYPBNFRJSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
-2.16
ALogP
5
HBA
5
HBD
105.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.41
IC50 3 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL3482 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Beta-galactosidase CHEMBL3308986 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
| Beta-galactosidase CHEMBL3308986 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.02 | 6.48 | 9.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.44 | 6.08 | 36.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 0.39 | nM | 9.41 | Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n... | 28844803 |
| Beta-galactosidase | IC50 | = | 0.86 | nM | 9.07 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 25295392 |
| Beta-galactosidase | Ki | = | 9.5 | nM | 8.02 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 25295392 |
| Unchecked | Ki | = | 9.5 | nM | 8.02 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 28844803 |
| Unchecked | IC50 | = | 36.0 | nM | 7.44 | Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl... | 28844803 |
| Unchecked | Ki | = | 11500.0 | nM | 4.94 | Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys... | 27298003 |
| Unchecked | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of sweet almond beta-glucosidase assessed as enzymatic hydrolysis of ... | 27298003 |
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 |
| 25295392 | 10.1021/jm501111y | Beta-galactosidase | 2 |
| 27298003 | 10.1016/j.bmc.2016.04.069 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine