Compound Detail
CHEMBL501756
BRUCINE Enter ChEMBL ID:
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COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
Basic Information
| ChEMBL ID | CHEMBL501756 |
| Name | BRUCINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRKTZKIUPZVBMF-IBTVXLQLSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
20
Publications
4
Known Names
Molecular Properties
394.5
MW (Da)
2.11
ALogP
5
HBA
0
HBD
51.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 2 meas. best 4.74
EC50 1 meas. best 4.22
Ki 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LoVo CHEMBL614721 | IC50 | 4.74 | 4.74 | 18250.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 4.35 | 4.35 | 44668.4 | 1 |
| Taste receptor type 2 member 10 CHEMBL3559704 | EC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LoVo | IC50 | = | 18250.0 | nM | 4.74 | Antiproliferative activity against human LoVo cells assessed as reduction in cel... | 33445154 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 44668.36 | nM | 4.35 | Competitive inhibition of EGFP-fused human M1 receptor N-terminal truncated at 1... | 22329602 |
| Taste receptor type 2 member 10 | EC50 | = | 60000.0 | nM | 4.22 | Activity at human TAS2R10 expressed in HEK-293T-Galpha16-gustducin44 cells asses... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986715 | 10.1021/jm970799y | Muscarinic acetylcholine receptor M2 | 4 |
| 9986715 | 10.1021/jm970799y | Muscarinic acetylcholine receptor M3 | 4 |
| 9986715 | 10.1021/jm970799y | Muscarinic acetylcholine receptor M4 | 4 |
| 9986715 | 10.1021/jm970799y | Muscarinic acetylcholine receptor M5 | 4 |
| 9986715 | 10.1021/jm970799y | Muscarinic acetylcholine receptor M1 | 4 |
| 22329602 | 10.1021/jm201348t | Muscarinic acetylcholine receptor M1 | 3 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 23088673 | 10.1021/np300339r | SMMC-7721 | 1 |
| 23088673 | 10.1021/np300339r | HL-60 | 1 |
| 23088673 | 10.1021/np300339r | A549 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| 33445154 | 10.1016/j.ejmech.2020.113149 | LoVo | 1 |
| 23088673 | 10.1021/np300339r | MCF7 | 1 |
| - | 10.6019/CHEMBL4513141 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513141 | Cryptococcus neoformans | 1 |
| 23088673 | 10.1021/np300339r | SW480 | 1 |
Data from ChEMBL 36 via Core Engine