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Compound Detail

CHEMBL431058

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COc1ccc(C(=O)NC(=S)NCCOCCN(C)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL431058
Phase Preclinical
Structure Type MOL
InChI Key ZEMPGLFHJOJMQU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.45
ALogP
5
HBA
2
HBD
62.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N3O3S
MW 401.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.58 7.58 26.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 26.0 nM 7.58 In vitro inhibitory effect on rat Acetylcholinesterase 7636858
Acetylcholinesterase IC50 = 26.0 nM 7.58 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
7636858 10.1021/jm00015a020 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine