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Compound Detail

CHEMBL5402840

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CCCCCCCNC(=O)Oc1ccc2c(c1)N(CCc1ccccc1)/C(=C/C(C)=O)S2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402840
Phase Preclinical
Structure Type MOL
InChI Key WKDAUMAPOWQTIW-BWAHOGKJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
6.33
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O3S
MW 452.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 7.57 7.57 26.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 26.7 nM 7.57 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pr... 38516603

Literature References

PubMed DOI Target Context # Activities
38516603 10.1039/d3md00708a Cholinesterase 1
38516603 10.1039/d3md00708a Acetylcholinesterase 1
38516603 10.1039/d3md00708a No relevant target 1

Data from ChEMBL 36 via Core Engine