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Compound Detail

CHEMBL74359

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O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74359
Phase Preclinical
Structure Type MOL
InChI Key RJFOSTXNSIGOHV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.5
MW (Da)
4.53
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28N2O
MW 348.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.95 6.95 113.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 6.95 6.95 113.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 113.0 nM 6.95 Inhibition of acetylcholinesterase (AChE) 8057278
Acetylcholinesterase IC50 = 113.0 nM 6.95 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
8057278 10.1021/jm00041a007 Rattus norvegicus 2
8057278 10.1021/jm00041a007 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine