Compound Detail
CHEMBL3233831
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CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2.Cl
Basic Information
| ChEMBL ID | CHEMBL3233831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCRYQUXVYSHFOZ-KGQXAQPSSA-N |
| Parent Compound | CHEMBL3302400 |
| Active Moiety | CHEMBL3302400 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
692.3
MW (Da)
8.64
ALogP
7
HBA
4
HBD
128.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.58 | 6.58 | 265.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.53 | 5.53 | 2930.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 80.0 | nM | 7.1 | Inhibition of human recombinant BACE1 using methoxycoumarin-Ser-Glu-Val-Asn-Leu-... | 24568372 |
| Cholinesterase | IC50 | = | 265.0 | nM | 6.58 | Inhibition of human serum BChE using butyrylthiocholine iodide as substrate prei... | 24568372 |
| Acetylcholinesterase | IC50 | = | 2930.0 | nM | 5.53 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 24568372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24568372 | 10.1021/jm401824w | Hippocampus | 7 |
| 24568372 | 10.1021/jm401824w | Mus musculus | 3 |
| 24568372 | 10.1021/jm401824w | Acetylcholinesterase | 2 |
| 24568372 | 10.1021/jm401824w | Amyloid-beta precursor protein | 2 |
| 24568372 | 10.1021/jm401824w | Cholinesterase | 1 |
| 24568372 | 10.1021/jm401824w | Beta-secretase 1 | 1 |
| 24568372 | 10.1021/jm401824w | No relevant target | 1 |
| 24568372 | 10.1021/jm401824w | Cholinesterases; ACHE & BCHE | 1 |
| 24568372 | 10.1021/jm401824w | Microtubule-associated protein tau | 1 |
Data from ChEMBL 36 via Core Engine