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Compound Detail

CHEMBL4100253

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CN(C)CCNC(=S)Nc1ccccc1Cl.O=S(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100253
Phase Preclinical
Structure Type MOL
InChI Key QGWIGPXHPHRDJV-UHFFFAOYSA-N
Parent Compound CHEMBL1904819
Active Moiety CHEMBL1904819
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

257.8
MW (Da)
2.60
ALogP
2
HBA
2
HBD
27.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18ClN3O4S2
MW 355.87
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.72

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1
Acetylcholinesterase
CHEMBL2046266
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of recombinant full length Aedes aegypti AChE1 expressed in baculovir... 28433681
Acetylcholinesterase IC50 = 17000.0 nM 4.77 Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in bacul... 28433681

Literature References

PubMed DOI Target Context # Activities
28433681 10.1016/j.ejmech.2017.03.050 Acetylcholinesterase 3
28433681 10.1016/j.ejmech.2017.03.050 Unchecked 2

Data from ChEMBL 36 via Core Engine