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Compound Detail

CHEMBL5421973

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CN(C)CCCN1C(=O)CSC1c1ccc(Cl)cc1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421973
Phase Preclinical
Structure Type MOL
InChI Key XFEWOPWVBOZKII-UHFFFAOYSA-N
Parent Compound CHEMBL5499658
Active Moiety CHEMBL5499658
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
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 -1.42

Activity Summary

IC50 7 meas. best 6.13
Ki 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.13 6.13 740.0 1
Acetylcholinesterase
CHEMBL2046266
 IC50 6.0 6.0 1000.0 2
Acetylcholinesterase
CHEMBL2046266
 Ki 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 Ki 4.72 4.72 19000.0 1
Acetylcholinesterase
CHEMBL220
 IC50 4.51 4.505 31000.0 2
Acetylcholinesterase
CHEMBL220
 Ki 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 740.0 nM 6.13 Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... 37094110
Acetylcholinesterase IC50 = 1000.0 nM 6.0 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110
Acetylcholinesterase IC50 = 1000.0 nM 6.0 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110
Acetylcholinesterase Ki = 1000.0 nM 6.0 Binding affinity to recombinant Anopheles gambiae AchE1 assessed as inhibition c... 37094110
Unchecked Ki = 19000.0 nM 4.72 Binding affinity to recombinant Anopheles gambiae AchE1 G122S mutant assessed as... 37094110
Acetylcholinesterase IC50 = 31000.0 nM 4.51 Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate... 37094110
Acetylcholinesterase IC50 = 31622.78 nM 4.5 Inhibition of recombinant human AchE using acetylthiocholine iodide as substrate... 37094110
Acetylcholinesterase Ki = 65000.0 nM 4.19 Binding affinity to recombinant human AchE assessed as inhibition constant using... 37094110

Literature References

PubMed DOI Target Context # Activities
37094110 10.1021/acs.jmedchem.3c00234 Acetylcholinesterase 6
37094110 10.1021/acs.jmedchem.3c00234 Unchecked 4
37094110 10.1021/acs.jmedchem.3c00234 Anopheles gambiae 3
37094110 10.1021/acs.jmedchem.3c00234 Aedes aegypti 3

Data from ChEMBL 36 via Core Engine