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Compound Detail

CHEMBL1084256

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O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1084256
Phase Preclinical
Structure Type MOL
InChI Key VVALFDQDPSGUHW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.84
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.51
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 C29H29N3O3
MW 467.57
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 8.66 8.66 2.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 2.2 nM 8.66 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine