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Compound Detail

CHEMBL217657

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COc1ccc(S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccccc4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217657
Phase Preclinical
Structure Type MOL
InChI Key GWIJZIIWCABAJC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.25
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N2O5S2
MW 444.53
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.25 6.25 562.0 1
KB
CHEMBL398
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 562.0 nM 6.25 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
KB IC50 = 650.0 nM 6.19 Cytotoxicity against human KB cell line by methylene blue dye assay 17154496

Literature References

PubMed DOI Target Context # Activities
17154496 10.1021/jm061076u MKN-45 1
17154496 10.1021/jm061076u KB 1

Data from ChEMBL 36 via Core Engine