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Compound Detail

CHEMBL245047

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COc1cccc(CN(C)Cc2ccc(-c3cc4cc(OC)c(OC)cc4oc3=O)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL245047
Phase Preclinical
Structure Type MOL
InChI Key UIALHYCUMNMDDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.12
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO5
MW 445.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.15 6.15 714.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 714.0 nM 6.15 Inhibition of human recombinant AChE 17655212

Literature References

PubMed DOI Target Context # Activities
17655212 10.1021/jm070100g Acetylcholinesterase 1
17655212 10.1021/jm070100g Cholinesterase 1

Data from ChEMBL 36 via Core Engine