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Compound Detail

CHEMBL5401085

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CN(C)CCCN1C(=O)CSC1c1cccc(Cl)c1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401085
Phase Preclinical
Structure Type MOL
InChI Key OLKGBMZFEPZGJD-UHFFFAOYSA-N
Parent Compound CHEMBL5498700
Active Moiety CHEMBL5498700
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
3.52
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19Cl3N2OS
MW 369.75
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.37

Activity Summary

IC50 7 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.58 4.6633 2600.0 3
Acetylcholinesterase
CHEMBL2046266
 IC50 5.44 5.42 3600.0 2
Acetylcholinesterase
CHEMBL220
 IC50 5.4 5.38 3981.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2600.0 nM 5.58 Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... 37094110
Acetylcholinesterase IC50 = 3600.0 nM 5.44 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110
Acetylcholinesterase IC50 = 3981.07 nM 5.4 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110
Acetylcholinesterase IC50 = 3981.07 nM 5.4 Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate... 37094110
Acetylcholinesterase IC50 = 4400.0 nM 5.36 Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate... 37094110
Unchecked IC50 = 62000.0 nM 4.21 Inhibition of recombinant Anopheles gambiae AchE1 G122S mutant using acetylthioc... 37094110
Unchecked IC50 = 63095.73 nM 4.2 Inhibition of recombinant Anopheles gambiae AchE1 G122S mutant using acetylthioc... 37094110

Literature References

PubMed DOI Target Context # Activities
37094110 10.1021/acs.jmedchem.3c00234 Acetylcholinesterase 4
37094110 10.1021/acs.jmedchem.3c00234 Unchecked 3

Data from ChEMBL 36 via Core Engine