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Compound Detail

CHEMBL101988

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CN(CCOCCNC(=S)Nc1ccc(Cl)cc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101988
Phase Preclinical
Structure Type MOL
InChI Key YXIDPUJWSXNQBE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

377.9
MW (Da)
3.78
ALogP
3
HBA
2
HBD
36.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24ClN3OS
MW 377.94
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.16

Activity Summary

IC50 2 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.75 5.75 1800.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 1800.0 nM 5.75 In vitro inhibitory effect on rat Acetylcholinesterase 7636858
Acetylcholinesterase IC50 = 1800.0 nM 5.75 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