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Compound Detail

CHEMBL101809

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CN(CCOCCNC(=S)NC(=O)c1ccc(-c2ccccc2)cc1)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101809
Phase Preclinical
Structure Type MOL
InChI Key ZBLLEFQVHGEIDU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
4.11
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.36
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 C26H29N3O2S
MW 447.60
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

IC50 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.64 6.64 230.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 230.0 nM 6.64 In vitro inhibitory effect on rat Acetylcholinesterase 7636858
Acetylcholinesterase IC50 = 230.0 nM 6.64 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