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Compound Detail

CHEMBL243272

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CCN(CCCCNC1=CC(=O)C(NCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243272
Phase Preclinical
Structure Type MOL
InChI Key IHFVYVHVDULYKF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

576.8
MW (Da)
4.71
ALogP
8
HBA
2
HBD
83.1
PSA (Ų)
0.17
QED
1
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H48N4O4
MW 576.78
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.22

Activity Summary

IC50 2 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.87 7.87 13.6 1
Cholinesterase
CHEMBL1914
 IC50 4.89 4.89 12800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 13.6 nM 7.87 Inhibition of human recombinant acetylcholinesterase 17850125
Cholinesterase IC50 = 12800.0 nM 4.89 Inhibition of human recombinant butyrylcholinesterase 17850125

Literature References

PubMed DOI Target Context # Activities
17850125 10.1021/jm070559a Acetylcholinesterase 2
17850125 10.1021/jm070559a Cholinesterase 1
17850125 10.1021/jm070559a Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine