Compound Detail
CHEMBL472788
RUTAECARPENE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL472788 |
| Name | RUTAECARPENE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZGQRNCWGBGNCJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
3.62
ALogP
2
HBA
1
HBD
31.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
EC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Aorta CHEMBL613606 | EC50 | 4.6 | 4.6 | 25100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of BuChE (unknown origin) using acetylthiocholine iodide as substrate... | 33528252 |
| Acetylcholinesterase | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 33528252 |
| Aorta | EC50 | = | 25100.0 | nM | 4.6 | Vasodilative activity against KCl-precontracted Sprague-Dawley rat thoracic aort... | 19254847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19254847 | 10.1016/j.bmc.2009.02.015 | Aorta | 2 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Acetylcholinesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine