Compound Detail
CHEMBL3594142
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C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@](C)(CO)[C@@H]1C[C@@H]3O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3594142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXIVNEDAKFDOSD-SINRGWJHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.7
MW (Da)
4.87
ALogP
5
HBA
3
HBD
111.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL3593154 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.75 | 4.75 | 17800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 17100.0 | nM | 4.77 | Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in usi... | 26287401 |
| K562 | IC50 | = | 17800.0 | nM | 4.75 | Cytotoxicity against human K562 cells by MTT method | 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