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Compound Detail

CHEMBL64633

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CCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64633
Phase Preclinical
Structure Type MOL
InChI Key KLEWHGJJTJIPNR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

344.5
MW (Da)
4.78
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N2O2
MW 344.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 6.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.88 6.88 133.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 133.0 nM 6.88 In vitro inhibitory activity against human acetylcholinesterase 8027982

Literature References

PubMed DOI Target Context # Activities
8027982 10.1021/jm00039a013 Acetylcholinesterase 1
8027982 10.1021/jm00039a013 Mus musculus 1

Data from ChEMBL 36 via Core Engine