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Compound Detail

CHEMBL216762

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

Basic Information

ChEMBL ID CHEMBL216762
Phase Preclinical
Structure Type MOL
InChI Key BGFJLDPCWVTNKT-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.70
ALogP
4
HBA
1
HBD
75.7
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 C22H20N2O4S
MW 408.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.42

Activity Summary

IC50 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 6.75 6.64 180.0 2
HT-29
CHEMBL384
 IC50 6.72 6.72 192.0 1
TSGH 9201
CHEMBL614787
 IC50 6.7 6.7 201.0 1
MKN-45
CHEMBL614354
 IC50 6.6 6.6 250.0 1
NCI-H460
CHEMBL396
 IC50 6.59 6.59 257.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 180.0 nM 6.75 Cytotoxicity against KB-VIN 10 cell line by methylene blue dye assay 17154496
HT-29 IC50 = 192.0 nM 6.72 Cytotoxicity against human HT29 cell line by methylene blue dye assay 17154496
TSGH 9201 IC50 = 201.0 nM 6.7 Cytotoxicity against human TSGH cell line by methylene blue dye assay 17154496
MKN-45 IC50 = 250.0 nM 6.6 Cytotoxicity against human MKN45 cell line by methylene blue dye assay 17154496
NCI-H460 IC50 = 257.0 nM 6.59 Cytotoxicity against human H460 cell line by methylene blue dye assay 17154496
KB IC50 = 297.0 nM 6.53 Cytotoxicity against human KB cell line by methylene blue dye assay 17154496

Literature References

PubMed DOI Target Context # Activities
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