Compound Detail
CHEMBL4079099
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Basic Information
| ChEMBL ID | CHEMBL4079099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVHXVQPFCOSYOK-QHCPKHFHSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
410.4
MW (Da)
2.82
ALogP
6
HBA
3
HBD
113.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Ki 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.33 | 5.185 | 4700.0 | 2 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 5.12 | 5.12 | 7630.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.02 | 4.02 | 95000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 4700.0 | nM | 5.33 | Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces... | 27933892 |
| Alpha glucosidase | IC50 | = | 7630.0 | nM | 5.12 | Inhibition of alpha-glucosidase (unknown origin) using p-nitro-phenyl-alpha-D-gl... | 29295795 |
| Unchecked | Ki | = | 9200.0 | nM | 5.04 | Competitive inhibition of human alpha-glucosidase expressed in Saccharomyces cer... | 27933892 |
| Unchecked | IC50 | = | 95000.0 | nM | 4.02 | Inhibition of human alpha-glucosidase expressed in Saccharomyces cerevisiae usin... | 27933892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933892 | 10.1021/acs.jnatprod.6b00766 | Unchecked | 4 |
| 27933892 | 10.1021/acs.jnatprod.6b00766 | MCF7 | 1 |
| 27933892 | 10.1021/acs.jnatprod.6b00766 | HepG2 | 1 |
| 27933892 | 10.1021/acs.jnatprod.6b00766 | Jurkat | 1 |
| 27933892 | 10.1021/acs.jnatprod.6b00766 | A549 | 1 |
| 27933892 | 10.1021/acs.jnatprod.6b00766 | K562 | 1 |
| 27933892 | 10.1021/acs.jnatprod.6b00766 | Caco-2 | 1 |
| 29295795 | 10.1016/j.bmcl.2017.12.049 | Alpha glucosidase | 1 |
| 29295795 | 10.1016/j.bmcl.2017.12.049 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine