Compound Detail
CHEMBL445740
BETA-CARYOPHYLLENE Phase I
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Phase I
Basic Information
| ChEMBL ID | CHEMBL445740 |
| Name | BETA-CARYOPHYLLENE |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | NPNUFJAVOOONJE-GFUGXAQUSA-N |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
10
Known Names
Molecular Properties
204.4
MW (Da)
4.73
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 4 meas. best 5.83
EC50 3 meas. best 5.72
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Ileum CHEMBL613680 | IC50 | 5.83 | 5.83 | 1490.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Peroxisome proliferator-activated receptor alpha CHEMBL239 | EC50 | 5.02 | 5.02 | 9580.0 | 1 |
| dengue virus type 2 CHEMBL613966 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.2 | 4.155 | 63700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 150.0 | nM | 6.82 | Displacement of [3H]CP55940 from human CB2 expressed in CHOK1 cell membranes aft... | 30096653 |
| Ileum | IC50 | = | 1490.0 | nM | 5.83 | Inhibition of spontaneous contraction in guinea pig ileum | 16933870 |
| Cannabinoid receptor 2 | EC50 | = | 1900.0 | nM | 5.72 | Agonist activity at recombinant human Cb2 receptor expressed in CHOK1 cells asse... | 30096653 |
| Peroxisome proliferator-activated receptor alpha | EC50 | = | 9580.0 | nM | 5.02 | Agonist activity at PPARalpha (unknown origin) | 33992930 |
| dengue virus type 2 | IC50 | = | 22000.0 | nM | 4.66 | Antiviral activity against DENV2 | 31128447 |
| Trypanosoma cruzi | IC50 | = | 63700.0 | nM | 4.2 | Antitrypanosomal activity against Trypanosoma cruzi Y amastigotes infected in mo... | 22440015 |
| Trypanosoma cruzi | IC50 | = | 78400.0 | nM | 4.11 | Antitrypanosomal activity against Trypanosoma cruzi Y epimastigotes after 96 hrs... | 22440015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22440015 | 10.1021/jm201451h | Trypanosoma cruzi | 17 |
| 1402962 | 10.1021/np50085a029 | Mus musculus | 6 |
| 21674753 | 10.1002/ps.2216 | Tetranychus urticae | 5 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 4 |
| 20527965 | 10.1021/jf100797m | Meloidogyne incognita | 3 |
| 22440015 | 10.1021/jm201451h | ADMET | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 2 |
| 30096653 | 10.1016/j.ejmech.2018.07.076 | Cannabinoid receptor 2 | 2 |
| 24641242 | 10.1021/np400872m | No relevant target | 1 |
| 36731248 | 10.1016/j.bmc.2023.117187 | Staphylococcus aureus | 1 |
| 36731248 | 10.1016/j.bmc.2023.117187 | Pseudomonas aeruginosa | 1 |
| 36731248 | 10.1016/j.bmc.2023.117187 | Escherichia coli | 1 |
| 33992930 | 10.1016/j.ejmech.2021.113535 | Peroxisome proliferator-activated receptor alpha | 1 |
| 31128447 | 10.1016/j.ejmech.2019.05.010 | dengue virus type 2 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 22440015 | 10.1021/jm201451h | LLC-MK2 | 1 |
| 16933870 | 10.1021/np060180b | Ileum | 1 |
Data from ChEMBL 36 via Core Engine