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Compound Detail

CHEMBL2018211

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COc1cc(/C=N/NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc(Br)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018211
Phase Preclinical
Structure Type MOL
InChI Key SICGCFHMBJPFIR-AUEPDCJTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.7
MW (Da)
4.75
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16BrClN2O5
MW 479.71
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 9800.0 nM 5.01 Inhibition of electric eel AChE by Ellman's method 22472693

Literature References

PubMed DOI Target Context # Activities
22472693 10.1016/j.bmcl.2012.03.046 Acetylcholinesterase 1
22472693 10.1016/j.bmcl.2012.03.046 No relevant target 1

Data from ChEMBL 36 via Core Engine