Compound Detail
CHEMBL4068225
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COC(=O)[C@]1(Cc2ccc3c(c2)CCC(C)(C)O3)OC(=O)C(O)=C1c1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL4068225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCHNFUWRXHTAFK-XMMPIXPASA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.48
ALogP
7
HBA
2
HBD
102.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.43
Ki 1 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 4.33 | 4.33 | 47330.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2100.0 | nM | 5.68 | Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces... | 27933892 |
| Unchecked | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of human alpha-glucosidase expressed in Saccharomyces cerevisiae usin... | 27933892 |
| Alpha glucosidase | IC50 | = | 47330.0 | nM | 4.33 | Inhibition of alpha-glucosidase (unknown origin) using p-nitro-phenyl-alpha-D-gl... | 29295795 |
| No relevant target | IC50 | = | 97000.0 | nM | 4.01 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 29295795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27933892 | 10.1021/acs.jnatprod.6b00766 | Unchecked | 3 |
| 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 |
| 30392953 | 10.1016/j.bmc.2018.10.040 | HCC1806 | 1 |
| 30392953 | 10.1016/j.bmc.2018.10.040 | PANC-1 | 1 |
| 30392953 | 10.1016/j.bmc.2018.10.040 | HepG2 | 1 |
| 30392953 | 10.1016/j.bmc.2018.10.040 | BEAS-2B | 1 |
| 30392953 | 10.1016/j.bmc.2018.10.040 | HT-29 | 1 |
| 32937282 | 10.1016/j.ejmech.2020.112790 | Human alphaherpesvirus 1 | 1 |
| 38640354 | 10.1021/acs.jmedchem.4c00354 | RBL-2H3 | 1 |
Data from ChEMBL 36 via Core Engine