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Compound Detail

CHEMBL454594

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C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454594
Phase Preclinical
Structure Type MOL
InChI Key PBKYTQAWPQYYBI-JFMUQQRKSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.37
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23NO2
MW 357.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.15

Activity Summary

IC50 4 meas. best 4.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.74 4.74 18060.0 2
Cholinesterase
CHEMBL5763
 IC50 4.46 4.46 35070.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 18060.0 nM 4.74 Inhibition of AChE (unknown origin) using acetylthiocholine iodide substrate by ... 23454132
Acetylcholinesterase IC50 = 18060.0 nM 4.74 Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... 23570788
Cholinesterase IC50 = 35070.0 nM 4.46 Inhibition of equine serum BuChE using S-butyrylthiocholine chloride substrate b... 23454132
Cholinesterase IC50 = 35070.0 nM 4.46 Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrat... 23570788

Literature References

PubMed DOI Target Context # Activities
17499885 10.1016/j.ejmech.2007.03.010 ADMET 3
23454132 10.1016/j.bmc.2013.01.066 Unchecked 2
17499885 10.1016/j.ejmech.2007.03.010 HSC-2 1
17499885 10.1016/j.ejmech.2007.03.010 HSC-4 1
17499885 10.1016/j.ejmech.2007.03.010 HL-60 1
23454132 10.1016/j.bmc.2013.01.066 Cholinesterase 1
23454132 10.1016/j.bmc.2013.01.066 Acetylcholinesterase 1
23570788 10.1016/j.bmcl.2013.03.027 Cholinesterase 1
23570788 10.1016/j.bmcl.2013.03.027 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine