Compound Detail
CHEMBL3752685
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Cl.Cl.c1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
Basic Information
| ChEMBL ID | CHEMBL3752685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHKXINFBJWDTSK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL32823 |
| Active Moiety | CHEMBL32823 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
492.7
MW (Da)
8.02
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Acetylcholinesterase CHEMBL3198 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 8.25 | 8.25 | 5.7 | 1 |
| Cholinesterase CHEMBL2528 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 0.81 | nM | 9.09 | Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... | 26632651 |
| Acetylcholinesterase | IC50 | = | 1.9 | nM | 8.72 | Inhibition of mouse brain AChE | 35028560 |
| Cholinesterase | IC50 | = | 5.66 | nM | 8.25 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 26632651 |
| Cholinesterase | IC50 | = | 9.1 | nM | 8.04 | Inhibition of mouse serum BuChE | 35028560 |
| Beta-secretase 1 | IC50 | = | 7500.0 | nM | 5.12 | Inhibition of recombinant human BACE-1 using fluorogenic substrate incubated for... | 26632651 |
| Amyloid-beta precursor protein | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of Amyloid beta (1 to 42) (unknown origin) self-induced aggregation i... | 26632651 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Mus musculus | 6 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Acetylcholinesterase | 2 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Amyloid-beta precursor protein | 2 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Cholinesterase | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Cholinesterases; ACHE & BCHE | 1 |
| 26632651 | 10.1021/acs.jmedchem.5b01119 | Beta-secretase 1 | 1 |
| 35028560 | 10.1039/D1MD00217A | Acetylcholinesterase | 1 |
| 35028560 | 10.1039/D1MD00217A | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine