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Compound Detail

CHEMBL349043

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Fc1c(F)c(F)c(/N=C(\S)NCCC2CCN(Cc3ccccc3)CC2)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL349043
Phase Preclinical
Structure Type MOL
InChI Key WMWPFWRWNRYMSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
5.19
ALogP
2
HBA
2
HBD
27.6
PSA (Ų)
0.16
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F5N3S
MW 443.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 3000.0 nM 5.52 Inhibition against acetylcholinesterase (AChE) 8126709

Literature References

PubMed DOI Target Context # Activities
8126709 10.1021/jm00031a019 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine