Compound Detail
CHEMBL450553
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CCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
Basic Information
| ChEMBL ID | CHEMBL450553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMHQZKRKCUDJFH-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
761.0
MW (Da)
8.21
ALogP
8
HBA
0
HBD
99.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.43 | 7.26 | 0.4 | 2 |
| Cholinesterase CHEMBL1914 | IC50 | 5.72 | 5.72 | 1910.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.01 | 5.01 | 9690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.37 | nM | 9.43 | Inhibition of human recombinant AChE by Ellman's assay | 18954037 |
| Cholinesterase | IC50 | = | 1910.0 | nM | 5.72 | Inhibition of human serum BChE by Ellman's assay | 18954037 |
| Acetylcholinesterase | IC50 | = | 8130.0 | nM | 5.09 | Inhibition of human recombinant AChE-induced amyloid beta (1-40) aggregation by ... | 18954037 |
| Amyloid-beta precursor protein | IC50 | = | 9690.0 | nM | 5.01 | Inhibition of self-induced amyloid beta (1-40) aggregation by thioflavin T forma... | 18954037 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18954037 | 10.1021/jm8009684 | Acetylcholinesterase | 3 |
| 18954037 | 10.1021/jm8009684 | Amyloid-beta precursor protein | 2 |
| 18954037 | 10.1021/jm8009684 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine