Compound Detail

CHEMBL5557246

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COc1ccc(CN(C(=O)Cn2cc(CSc3nc4ccccc4s3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5557246
Phase	Preclinical
Structure Type	MOL
InChI Key	YMDRFGOOAHGTHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

607.7

MW (Da)

5.15

ALogP

HBA

HBD

121.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.38

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KYSE-30 CHEMBL4513130	IC50	7.38	7.38	42.0	1
HCT-116 CHEMBL394	IC50	7.21	7.21	62.0	1
Tubulin CHEMBL2095182	IC50	6.35	6.35	446.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KYSE-30	IC50	=	42.0	nM	7.38	Antiproliferative activity against human KYSE-30 cells assessed as inhibition of...	38181651
HCT-116	IC50	=	62.0	nM	7.21	Antiproliferative activity against human HCT-116 cells assessed as inhibition of...	38181651
Tubulin	IC50	=	446.0	nM	6.35	Inhibition of tubulin polymerization (unknown origin) measured upto 4500 secs by...	38181651

PubMed	DOI	Target Context	# Activities
38181651	10.1016/j.ejmech.2023.116118	KYSE-30	24
38181651	10.1016/j.ejmech.2023.116118	ECa-109 cell line	23
38181651	10.1016/j.ejmech.2023.116118	Unchecked	5
38181651	10.1016/j.ejmech.2023.116118	Tubulin	4
38181651	10.1016/j.ejmech.2023.116118	Cell membrane	4
38181651	10.1016/j.ejmech.2023.116118	HCT-116	1

Data from ChEMBL 36 via Core Engine