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Compound Detail

CHEMBL86835

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C[N@+]1(Cc2ccccc2)CC[C@H](CCC(=O)c2ccc3c(c2)CCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86835
Phase Preclinical
Structure Type MOL
InChI Key XHKYPQJDZKCEOF-FEHRVWHQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.64
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30NO2+
MW 364.51
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 7.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.18 7.18 66.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 66.0 nM 7.18 In vitro inhibition of human recombinant AChE. 12182861

Literature References

PubMed DOI Target Context # Activities
12182861 10.1016/s0960-894x(02)00482-1 Acetylcholinesterase 2
12182861 10.1016/s0960-894x(02)00482-1 ADMET 1

Data from ChEMBL 36 via Core Engine