Compound Detail
CHEMBL243062
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CCN(CCCCCCNC1=C(Br)C(=O)C(NCCCCCCN(CC)Cc2ccccc2OC)=C(Br)C1=O)Cc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL243062 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNBNSDOHDINFJF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
790.7
MW (Da)
7.71
ALogP
8
HBA
2
HBD
83.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.16 | 6.16 | 696.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.66 | nM | 8.57 | Inhibition of human recombinant acetylcholinesterase | 17850125 |
| Cholinesterase | IC50 | = | 696.0 | nM | 6.16 | Inhibition of human recombinant butyrylcholinesterase | 17850125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850125 | 10.1021/jm070559a | SH-SY5Y | 4 |
| 17850125 | 10.1021/jm070559a | Acetylcholinesterase | 2 |
| 17850125 | 10.1021/jm070559a | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 17850125 | 10.1021/jm070559a | Cholinesterase | 1 |
| 17850125 | 10.1021/jm070559a | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine