Compound Detail
CHEMBL4070953
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COC(=O)[C@@]1(O)OC(=O)C(Cc2ccc3c(c2)CCC(C)(C)O3)=C1c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4070953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNBNVVOFWIDXAK-DEOSSOPVSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
2.91
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.99
Ki 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.47 | 5.16 | 3400.0 | 2 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.99 | 4.99 | 10300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 3400.0 | nM | 5.47 | Competitive inhibition of human alpha-glucosidase expressed in Saccharomyces cer... | 27933892 |
| Alpha glucosidase | IC50 | = | 10300.0 | nM | 4.99 | Inhibition of alpha-glucosidase (unknown origin) using p-nitro-phenyl-alpha-D-gl... | 29295795 |
| Unchecked | Ki | = | 14000.0 | nM | 4.85 | Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces... | 27933892 |
| Unchecked | IC50 | = | 57000.0 | nM | 4.24 | 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