Compound Detail
CHEMBL1196204
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O=C(NCCCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2)c1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)OCCC3
Basic Information
| ChEMBL ID | CHEMBL1196204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJZPCUVMLZBWGD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
681.7
MW (Da)
10.14
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.15 | 7.93 | 7.0 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7.03 | nM | 8.15 | Inhibition of AChE (unknown origin) | 33984802 |
| Acetylcholinesterase | IC50 | = | 19.3 | nM | 7.71 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 25016233 |
| Cholinesterase | IC50 | = | 223.0 | nM | 6.65 | Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrat... | 25016233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Amyloid-beta precursor protein | 1 |
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Cholinesterase | 1 |
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Acetylcholinesterase | 1 |
| 25016233 | 10.1016/j.ejmech.2014.07.021 | Microtubule-associated protein tau | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Acetylcholinesterase | 1 |
| 33984802 | 10.1016/j.ejmech.2021.113492 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine