Compound Detail
CHEMBL4086152
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CCN(CC)c1ccc(/C=C/c2cc(N3CCN(C)CC3)c3ccccc3[n+]2C)c(O)c1.[I-]
Basic Information
| ChEMBL ID | CHEMBL4086152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPRCKYVFWICYGL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4116272 |
| Active Moiety | CHEMBL4116272 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
4.14
ALogP
4
HBA
1
HBD
33.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... | 28242549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242549 | 10.1016/j.ejmech.2017.02.042 | No relevant target | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Acetylcholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Cholinesterase | 2 |
| 28242549 | 10.1016/j.ejmech.2017.02.042 | Amyloid-beta precursor protein | 1 |
Data from ChEMBL 36 via Core Engine