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Compound Detail

CHEMBL216379

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COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)c4ccncc4)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216379
Phase Preclinical
Structure Type MOL
InChI Key QGWOKAXBIMWTNE-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.09
ALogP
5
HBA
1
HBD
88.6
PSA (Ų)
0.70
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 C21H19N3O4S
MW 409.47
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.57

Activity Summary

IC50 7 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.07 8.07 8.6 1
MKN-45
CHEMBL614354
 IC50 8.06 8.06 8.8 1
KB
CHEMBL398
 IC50 8.05 8.035 8.9 2
NCI-H460
CHEMBL396
 IC50 8.03 8.03 9.4 1
TSGH 9201
CHEMBL614787
 IC50 7.97 7.97 10.8 1
Tubulin
CHEMBL2095182
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 8.6 nM 8.07 Cytotoxicity against human HT29 cell line by methylene blue dye assay 17154496
MKN-45 IC50 = 8.8 nM 8.06 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
KB IC50 = 8.9 nM 8.05 Cytotoxicity against KB-VIN 10 cell line by methylene blue dye assay 17154496
NCI-H460 IC50 = 9.4 nM 8.03 Cytotoxicity against human H460 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
TSGH 9201 IC50 = 10.8 nM 7.97 Cytotoxicity against human TSGH cell line by methylene blue dye assay 17154496
Tubulin IC50 = 1100.0 nM 5.96 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