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Compound Detail

CHEMBL59583

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O=C(NCCC1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL59583
Phase Preclinical
Structure Type MOL
InChI Key MIWBNDJPFOYQKB-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
4.69
ALogP
4
HBA
1
HBD
66.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N2O3S
MW 476.64
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 IC50 7.54 7.54 29.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 28.97 nM 7.54 Inhibition against Acetylcholinesterase (AChE) 8558505
Acetylcholinesterase IC50 = 29.0 nM 7.54 Inhibitory activity against mouse brain Acetylcholinesterase 2362265

Literature References

PubMed DOI Target Context # Activities
8558505 10.1021/jm950704x Acetylcholinesterase 1
2362265 10.1021/jm00169a008 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine