Compound Detail
CHEMBL3770736
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Basic Information
| ChEMBL ID | CHEMBL3770736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABJSDMRXSVDIMB-JLIMGVALSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
218.3
MW (Da)
-1.58
ALogP
5
HBA
5
HBD
98.7
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL1293264 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Beta-galactosidase CHEMBL3482 | Ki | 5.05 | 5.05 | 8940.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.72 | 4.72 | 18900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 280.0 | nM | 6.55 | Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-... | 26838810 |
| Beta-galactosidase | Ki | = | 8940.0 | nM | 5.05 | Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto... | 26838810 |
| Unchecked | Ki | = | 18900.0 | nM | 4.72 | Inhibition of Agrobacterium sp. beta-galactosidase using 4-nitrophenyl-beta-D-ga... | 26838810 |
| Unchecked | Ki | = | 18900.0 | nM | 4.72 | Inhibition of Agrobacterium sp. beta-glucosidase preincubated up to 5 mins follo... | 26838810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26838810 | 10.1016/j.bmcl.2016.01.059 | Unchecked | 3 |
| 26838810 | 10.1016/j.bmcl.2016.01.059 | Beta-galactosidase | 2 |
| 26838810 | 10.1016/j.bmcl.2016.01.059 | Alpha-galactosidase A | 1 |
Data from ChEMBL 36 via Core Engine