Compound Detail
CHEMBL3594157
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CC(C)=CCC/C(C)=C/CC/C(=C/Cc1cc(O)ccc1O)C(=O)OC[C@@](C)(O)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
Basic Information
| ChEMBL ID | CHEMBL3594157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWKCVDOKQBMXSE-BVTKDRHKSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
815.1
MW (Da)
10.61
ALogP
8
HBA
4
HBD
141.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.23 | 5.13 | 5900.0 | 2 |
| K562 CHEMBL385 | IC50 | 4.97 | 4.97 | 10700.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
| Acidic alpha-glucosidase CHEMBL3513 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| Sucrase-isomaltase, intestinal CHEMBL3114 | IC50 | 4.73 | 4.73 | 18500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of Baker's yeast alpha-glucosidase | 26287401 |
| Unchecked | IC50 | = | 9300.0 | nM | 5.03 | Inhibition of alpha-glucosidase in rat intestinal mucosa pre-incubated for 40 mi... | 26287401 |
| K562 | IC50 | = | 10700.0 | nM | 4.97 | Cytotoxicity against human K562 cells by MTT method | 26287401 |
| PC-3 | IC50 | = | 10800.0 | nM | 4.97 | Cytotoxicity against human PC3 cells by MTT method | 26287401 |
| Acidic alpha-glucosidase | IC50 | = | 16200.0 | nM | 4.79 | Inhibition of maltase in rat intestinal mucosa pre-incubated for 40 mins using m... | 26287401 |
| Sucrase-isomaltase, intestinal | IC50 | = | 18500.0 | nM | 4.73 | Inhibition of sucrase in rat intestinal mucosa pre-incubated for 40 mins using s... | 26287401 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26287401 | 10.1021/acs.jnatprod.5b00331 | Unchecked | 2 |
| 26287401 | 10.1021/acs.jnatprod.5b00331 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 1 |
| 26287401 | 10.1021/acs.jnatprod.5b00331 | Sucrase-isomaltase, intestinal | 1 |
| 26287401 | 10.1021/acs.jnatprod.5b00331 | Acidic alpha-glucosidase | 1 |
| 26287401 | 10.1021/acs.jnatprod.5b00331 | K562 | 1 |
| 26287401 | 10.1021/acs.jnatprod.5b00331 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine