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Compound Detail

CHEMBL2018207

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CC1CCc2c(sc3nc(SCC(=O)Nc4ccc(S(N)(=O)=O)cc4)n(N)c(=O)c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2018207
Phase Preclinical
Structure Type MOL
InChI Key UNLRWDOMNJIZER-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
1.67
ALogP
9
HBA
3
HBD
150.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O4S3
MW 479.61
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.51

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 5900.0 nM 5.23 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