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Compound Detail

CHEMBL228361

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O=C(Nc1ccc(F)cc1)OCCCCN1CCC(OCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228361
Phase Preclinical
Structure Type MOL
InChI Key MVZFGRRKRJNJDO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.84
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29FN2O3
MW 400.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.11 6.11 780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 780.0 nM 6.11 Inhibition of human BChE by Ellman's method 17681794

Literature References

PubMed DOI Target Context # Activities
17681794 10.1016/j.bmc.2007.07.003 Acetylcholinesterase 3
17681794 10.1016/j.bmc.2007.07.003 Unchecked 2
17681794 10.1016/j.bmc.2007.07.003 Cholinesterase 1

Data from ChEMBL 36 via Core Engine