Compound Detail
CHEMBL1642977
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CC(C)(C)c1cc[n+](CCCCCCCC[n+]2ccc(C(C)(C)C)cc2)cc1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL1642977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIVVMPNSBMASKO-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1739630 |
| Active Moiety | CHEMBL1739630 |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
382.6
MW (Da)
5.90
ALogP
0
HBA
0
HBD
7.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Ki 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.52 | 4.475 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant AChE | 21144749 |
| Cholinesterase | IC50 | = | 16.0 | nM | 7.8 | Inhibition of human recombinant BChE | 21144749 |
| Acetylcholinesterase | Ki | = | 90.0 | nM | 7.05 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 21144749 |
| Cholinesterase | Ki | = | 200.0 | nM | 6.7 | Inhibition of human recombinant AChE assessed as dissociation constant for enzym... | 21144749 |
| Unchecked | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of nAChR | 21144749 |
| Unchecked | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of mAChR | 21144749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21144749 | 10.1016/j.bmcl.2010.11.051 | Acetylcholinesterase | 2 |
| 21144749 | 10.1016/j.bmcl.2010.11.051 | Cholinesterase | 2 |
| 21144749 | 10.1016/j.bmcl.2010.11.051 | Unchecked | 2 |
| 21144749 | 10.1016/j.bmcl.2010.11.051 | Cholinesterases; ACHE & BCHE | 1 |
Data from ChEMBL 36 via Core Engine