Compound Detail
CHEMBL333306
TRANS-ASARONE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL333306 |
| Name | TRANS-ASARONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKFAZBXYICVSKP-AATRIKPKSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
208.3
MW (Da)
2.75
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase CHEMBL402 | IC50 | 7.44 | 6.335 | 36.3 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.04 | 4.04 | 92300.0 | 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 | = | 36.31 | nM | 7.44 | Inhibition of human HMG-CoA reductase after 30 mins | 25311563 |
| 3-hydroxy-3-methylglutaryl-coenzyme A reductase | IC50 | = | 5860.0 | nM | 5.23 | Inhibition of human HMG-CoA reductase activity using NADPH by spectrophotometric... | 25311563 |
| Cytochrome P450 3A4 | IC50 | = | 92300.0 | nM | 4.04 | Inhibition of human liver microsome CYP3A4 in assessed as [14C]formaldehyde form... | 15679319 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11020281 | 10.1021/jm000905n | Homo sapiens | 5 |
| 28987600 | 10.1016/j.ejmech.2017.09.020 | Rattus norvegicus | 5 |
| 11020281 | 10.1021/jm000905n | Mus musculus | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 12137463 | 10.1021/jf020209r | Aedes aegypti | 3 |
| 25311563 | 10.1016/j.bmc.2014.09.022 | 3-hydroxy-3-methylglutaryl-coenzyme A reductase | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 15679319 | 10.1021/np0401765 | Cytochrome P450 2D6 | 1 |
| 20476749 | 10.1021/np900793e | Unchecked | 1 |
| 18605734 | 10.1021/jf800780f | Bursaphelenchus xylophilus | 1 |
| 12137463 | 10.1021/jf020209r | Manduca sexta | 1 |
| 12137463 | 10.1021/jf020209r | Heliothis virescens | 1 |
| 12137463 | 10.1021/jf020209r | Helicoverpa zea | 1 |
| 8158169 | 10.1021/np50103a002 | Cutibacterium acnes | 1 |
| 12137463 | 10.1021/jf020209r | Panagrellus redivivus | 1 |
| 8463795 | 10.1021/np50092a006 | Malassezia furfur | 1 |
| 12137463 | 10.1021/jf020209r | Staphylococcus epidermidis | 1 |
| 12137463 | 10.1021/jf020209r | Staphylococcus aureus | 1 |
| 8463795 | 10.1021/np50092a006 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine