Compound Detail
CHEMBL3594151
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CC(=O)O[C@H]1C(=O)C2=C([C@@H](O)C[C@H]3[C@](C)(COC(=O)C[C@@](C)(O)CC(=O)O)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL3594151 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOWUVXAOWFISEL-PKNWOKOSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
716.8
MW (Da)
3.76
ALogP
11
HBA
4
HBD
218.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3593154 | IC50 | 4.58 | 4.58 | 26400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 12300.0 | nM | 4.91 | Cytotoxicity against human K562 cells by MTT method | 26287401 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 26400.0 | nM | 4.58 | Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in usi... | 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