Compound Detail
CHEMBL395815
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CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL395815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKPZRVJZMVTFRH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
662.8
MW (Da)
6.07
ALogP
10
HBA
2
HBD
151.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.64 | 5.64 | 2310.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.17 | 4.17 | 67100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2310.0 | nM | 5.64 | Inhibition of human recombinant acetylcholinesterase | 17850125 |
| Cholinesterase | IC50 | = | 67100.0 | nM | 4.17 | Inhibition of human recombinant butyrylcholinesterase | 17850125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850125 | 10.1021/jm070559a | Acetylcholinesterase | 2 |
| 17850125 | 10.1021/jm070559a | Cholinesterase | 1 |
| 17850125 | 10.1021/jm070559a | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine