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Compound Detail

CHEMBL478605

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Cc1c(C)c2ccc(OCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478605
Phase Preclinical
Structure Type MOL
InChI Key QNRVDIWYAZDPMV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
4.03
ALogP
6
HBA
1
HBD
72.1
PSA (Ų)
0.49
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 C22H25NO5
MW 383.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4768
 IC50 6.06 6.06 871.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 871.0 nM 6.06 Inhibition of bovine AChE by Ellman's method 18585045

Literature References

PubMed DOI Target Context # Activities
18585045 10.1016/j.bmc.2008.06.022 Acetylcholinesterase 1
18585045 10.1016/j.bmc.2008.06.022 Cholinesterase 1

Data from ChEMBL 36 via Core Engine