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Compound Detail

CHEMBL2374005

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CCC1=C[C@@H]2Cc3nc4cc(C)ccc4c(N)c3[C@H](C1)C2

Basic Information

ChEMBL ID CHEMBL2374005
Phase Preclinical
Structure Type MOL
InChI Key FWOPZBFHVIAVRG-UONOGXRCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
4.51
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 0.09

Activity Summary

IC50 1 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
IC50 8.35 8.35 4.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4.5 nM 8.35 Inhibition of bovine erythrocyte AChE 17154513

Literature References

PubMed DOI Target Context # Activities
17154513 10.1021/jm060945c Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine