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Compound Detail

CHEMBL228360

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

Basic Information

ChEMBL ID CHEMBL228360
Phase Preclinical
Structure Type MOL
InChI Key BTLPMPJMTSKASK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
5.35
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.56
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29ClN2O3
MW 416.95
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.17

Activity Summary

IC50 1 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 250.0 nM 6.6 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