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Compound Detail

CHEMBL3230508

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Br.CC1(C)NCCc2cc(O)c(O)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3230508
Phase Preclinical
Structure Type MOL
InChI Key SUXMZSNGMKAISM-UHFFFAOYSA-N
Parent Compound CHEMBL3303327
Active Moiety CHEMBL3303327
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

193.2
MW (Da)
1.48
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16BrNO2
MW 274.16
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 1.75

Activity Summary

IC50 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3227914
 IC50 4.43 4.43 37000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 37000.0 nM 4.43 Inhibition of acetylcholine esterase in chicken biventer cervicis muscle assesse... 423175

Literature References

PubMed DOI Target Context # Activities
423175 10.1021/jm00187a027 Unchecked 9
423175 10.1021/jm00187a027 Felis catus 4
423175 10.1021/jm00187a027 Acetylcholinesterase 2

Data from ChEMBL 36 via Core Engine