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Compound Detail

CHEMBL2018205

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CCOc1cc(C(=O)NNC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc(OCC)c1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018205
Phase Preclinical
Structure Type MOL
InChI Key ZXURUEREJSGYNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
2.16
ALogP
7
HBA
4
HBD
141.0
PSA (Ų)
0.31
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 C20H26N4O6S2
MW 482.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4800.0 nM 5.32 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 2
22472693 10.1016/j.bmcl.2012.03.046 No relevant target 1

Data from ChEMBL 36 via Core Engine