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Compound Detail

CHEMBL597795

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COc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597795
Phase Preclinical
Structure Type MOL
InChI Key QBFDDDOIPJMHCU-LFVJCYFKSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
5.54
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO2
MW 397.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.27 5.27 5380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 5380.0 nM 5.27 Inhibition of human recombinant AChE preincubated for 20 mins before substrate a... 20171894

Literature References

PubMed DOI Target Context # Activities
20171894 10.1016/j.bmc.2010.01.071 Unchecked 1
20171894 10.1016/j.bmc.2010.01.071 Cholinesterase 1
20171894 10.1016/j.bmc.2010.01.071 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine