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Compound Detail

CHEMBL322557

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CC(C)C1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322557
Phase Preclinical
Structure Type MOL
InChI Key VBKFLODLBRKVOX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
4.45
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2
MW 278.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.36

Activity Summary

IC50 1 meas. best 6.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 6.99 6.99 103.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 103.0 nM 6.99 Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes 10464010

Literature References

PubMed DOI Target Context # Activities
10464010 10.1021/jm980620z Cholinesterase 2
10464010 10.1021/jm980620z Acetylcholinesterase 1
10464010 10.1021/jm980620z NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine