Compound Detail
CHEMBL2114149
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL2114149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JMGMYORMUHCVGM-RAIGVLPGSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
282.3
MW (Da)
0.44
ALogP
5
HBA
3
HBD
85.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.55
Ki 3 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactosidase CHEMBL2522 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Beta-galactosidase CHEMBL3482 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Beta-galactosidase CHEMBL4753 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Beta-galactosidase CHEMBL4753 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Beta-galactosidase CHEMBL3482 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| Beta-galactosidase CHEMBL2522 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactosidase | Ki | = | 13000.0 | nM | 4.89 | Inhibition constant (Competitive) against Beta-galactosidase from Bovine liver | 12161128 |
| Beta-galactosidase | Ki | = | 13000.0 | nM | 4.89 | Inhibition constant against Beta-galactosidase from Aspergillus oryzae; Mixed (b... | 12161128 |
| Beta-galactosidase | IC50 | = | 28000.0 | nM | 4.55 | Inhibitor concentration against Beta-galactosidase from Aspergillus niger | 12161128 |
| Beta-galactosidase | Ki | = | 30000.0 | nM | 4.52 | Inhibition constant(Non competitive) of compound against Beta-galactosidase from... | 12161128 |
| Beta-galactosidase | IC50 | = | 42000.0 | nM | 4.38 | Inhibitor concentration against Beta-galactosidase from Bovine liver | 12161128 |
| Beta-galactosidase | IC50 | = | 65000.0 | nM | 4.19 | Inhibitor concentration against Beta-galactosidase from Aspergillus oryzae was t... | 12161128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161128 | 10.1016/s0960-894x(02)00397-9 | Beta-galactosidase | 12 |
| 12161128 | 10.1016/s0960-894x(02)00397-9 | Unchecked | 4 |
| 12161128 | 10.1016/s0960-894x(02)00397-9 | Tissue alpha-L-fucosidase | 2 |
| 12161128 | 10.1016/s0960-894x(02)00397-9 | Alpha-galactosidase A | 1 |
Data from ChEMBL 36 via Core Engine