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Compound Detail

CHEMBL5405571

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CN(C)CCCN1C(=O)CSC1c1ccc2c(c1)OCO2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405571
Phase Preclinical
Structure Type MOL
InChI Key YNHGEXPEYKZEPP-UHFFFAOYSA-N
Parent Compound CHEMBL5498629
Active Moiety CHEMBL5498629
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
1.94
ALogP
5
HBA
0
HBD
42.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H21ClN2O3S
MW 344.86
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL2046266
 IC50 4.14 4.14 72000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 72000.0 nM 4.14 Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... 37094110

Literature References

PubMed DOI Target Context # Activities
37094110 10.1021/acs.jmedchem.3c00234 Acetylcholinesterase 2
37094110 10.1021/acs.jmedchem.3c00234 Unchecked 2

Data from ChEMBL 36 via Core Engine