Compound Detail

CHEMBL213971

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COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)c4cccs4)c32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213971
Phase	Preclinical
Structure Type	MOL
InChI Key	GEGYENJIHMZYHX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

3.76

ALogP

HBA

HBD

75.7

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MKN-45 CHEMBL614354	IC50	7.51	7.51	31.0	1
HT-29 CHEMBL384	IC50	7.43	7.43	37.0	1
KB CHEMBL398	IC50	7.37	7.35	43.0	2
NCI-H460 CHEMBL396	IC50	7.31	7.31	49.0	1
TSGH 9201 CHEMBL614787	IC50	7.27	7.27	54.0	1
Tubulin CHEMBL2095182	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MKN-45	IC50	=	31.0	nM	7.51	Cytotoxicity against human MKN45 cell line by methylene blue dye assay	17154496
HT-29	IC50	=	37.0	nM	7.43	Cytotoxicity against human HT29 cell line by methylene blue dye assay	17154496
KB	IC50	=	43.0	nM	7.37	Cytotoxicity against KB-VIN 10 cell line by methylene blue dye assay	17154496
KB	IC50	=	47.0	nM	7.33	Cytotoxicity against human KB cell line by methylene blue dye assay	17154496
NCI-H460	IC50	=	49.0	nM	7.31	Cytotoxicity against human H460 cell line by methylene blue dye assay	17154496
TSGH 9201	IC50	=	54.0	nM	7.27	Cytotoxicity against human TSGH cell line by methylene blue dye assay	17154496
Tubulin	IC50	=	1700.0	nM	5.77	Inhibition of tubulin polymerization	17154496

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