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Compound Detail

CHEMBL161179

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COc1ccc(N/C(S)=N/CCC2CCN(CC3CCCCC3)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL161179
Phase Preclinical
Structure Type MOL
InChI Key LGJLDKOPFKVCJN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
5.08
ALogP
4
HBA
2
HBD
46.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37N3O2S
MW 419.64
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 820.0 nM 6.09 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