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Compound Detail

CHEMBL217128

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COc1ccc(S(=O)(=O)N2CCc3cccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217128
Phase Preclinical
Structure Type MOL
InChI Key OGXXYIBUCJNPFK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

489.5
MW (Da)
3.16
ALogP
7
HBA
1
HBD
135.9
PSA (Ų)
0.40
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 C21H19N3O7S2
MW 489.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 6.03 6.03 933.0 1
KB
CHEMBL398
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 933.0 nM 6.03 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
KB IC50 = 1100.0 nM 5.96 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