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Compound Detail

CHEMBL1773488

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CCN(CC)CCCCCCOc1ccc(C(=O)c2ccc(CN(C)Cc3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1773488
Phase Preclinical
Structure Type MOL
InChI Key CBEKIFXSBAHZGW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

486.7
MW (Da)
6.83
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42N2O2
MW 486.70
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.59 6.59 257.0 1
Cholinesterase
CHEMBL1914
 IC50 4.66 4.66 21900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 257.0 nM 6.59 Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's... 21397996
Cholinesterase IC50 = 21900.0 nM 4.66 Inhibition of human BChE using butyrylthiocholine iodide as substrate by Ellman'... 21397996

Literature References

PubMed DOI Target Context # Activities
21397996 10.1016/j.ejmech.2011.02.019 Acetylcholinesterase 2
21397996 10.1016/j.ejmech.2011.02.019 Cholinesterase 1
21397996 10.1016/j.ejmech.2011.02.019 Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine