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Compound Detail

CHEMBL5398767

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

Basic Information

ChEMBL ID CHEMBL5398767
Phase Preclinical
Structure Type MOL
InChI Key LKENGLOGKVMJPB-UYRXBGFRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
5.11
ALogP
5
HBA
1
HBD
58.6
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28N2O3S
MW 376.52
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.79 5.79 1640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1640.0 nM 5.79 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

Data from ChEMBL 36 via Core Engine