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Compound Detail

CHEMBL92955

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O=S(=O)(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL92955
Phase Preclinical
Structure Type MOL
InChI Key RRYREXCAJLJMCL-UHFFFAOYSA-N
1
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.47
ALogP
5
HBA
1
HBD
75.4
PSA (Ų)
0.37
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 C27H29N3O3S
MW 475.61
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.49

Activity Summary

IC50 4 meas. best 7.85
Ki 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.85 7.85 14.0 4
Acetylcholinesterase
CHEMBL220
 Ki 7.85 7.85 14.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 14.0 nM 7.85 Inhibition against Acetylcholinesterase (AChE) 8558505
Acetylcholinesterase IC50 = 14.0 nM 7.85 Evaluated for the in vitro inhibition of the Acetylcholinesterase (AChE) from hu... 8064800
Acetylcholinesterase IC50 = 14.0 nM 7.85 Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay 15481986
Acetylcholinesterase IC50 = 14.0 nM 7.85 Inhibition of AChE 20053484
Acetylcholinesterase Ki = 14.13 nM 7.85 Binding affinity towards Acetylcholinesterase 15481986

Literature References

PubMed DOI Target Context # Activities
15481986 10.1021/jm049695v Acetylcholinesterase 2
8558505 10.1021/jm950704x Acetylcholinesterase 1
8064800 10.1021/jm00043a012 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine