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Compound Detail

CHEMBL216327

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COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)c4ccco4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216327
Phase Preclinical
Structure Type MOL
InChI Key XJBMCXBATXCSKY-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
3.29
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.71
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 C20H18N2O5S
MW 398.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.71

Activity Summary

IC50 7 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.04 8.03 9.2 2
HT-29
CHEMBL384
 IC50 8.02 8.02 9.5 1
NCI-H460
CHEMBL396
 IC50 8.01 8.01 9.8 1
MKN-45
CHEMBL614354
 IC50 7.97 7.97 10.7 1
TSGH 9201
CHEMBL614787
 IC50 7.96 7.96 11.1 1
Tubulin
CHEMBL2095182
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 9.2 nM 8.04 Cytotoxicity against KB-VIN 10 cell line by methylene blue dye assay 17154496
KB IC50 = 9.6 nM 8.02 Cytotoxicity against human KB cell line by methylene blue dye assay 17154496
HT-29 IC50 = 9.5 nM 8.02 Cytotoxicity against human HT29 cell line by methylene blue dye assay 17154496
NCI-H460 IC50 = 9.8 nM 8.01 Cytotoxicity against human H460 cell line by methylene blue dye assay 17154496
MKN-45 IC50 = 10.7 nM 7.97 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
TSGH 9201 IC50 = 11.1 nM 7.96 Cytotoxicity against human TSGH cell line by methylene blue dye assay 17154496
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of tubulin polymerization 17154496

Literature References

PubMed DOI Target Context # Activities
17154496 10.1021/jm061076u Tubulin 3
17154496 10.1021/jm061076u KB 2
17154496 10.1021/jm061076u MKN-45 1
17154496 10.1021/jm061076u NCI-H460 1
17154496 10.1021/jm061076u HT-29 1
17154496 10.1021/jm061076u TSGH 9201 1

Data from ChEMBL 36 via Core Engine