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Compound Detail

CHEMBL1773492

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CCN(CC)CCc1ccc(Oc2ccc(C(=O)c3ccc(CN(C)Cc4ccccc4)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1773492
Phase Preclinical
Structure Type MOL
InChI Key PKMOPDBOZLQVPB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
7.23
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H38N2O2
MW 506.69
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.78

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 130.0 nM 6.89 Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's... 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