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Compound Detail

CHEMBL140228

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O=C(NCc1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140228
Phase Preclinical
Structure Type MOL
InChI Key QGAPVVCNCHLBSF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.51
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N3O3
MW 481.60
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3198
 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 In vitro inhibitory concentration against acetylcholinesterase (AChE) obtained f... 1469686

Literature References

PubMed DOI Target Context # Activities
1469686 10.1021/jm00102a005 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine