Compound Detail

CHEMBL5282167

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CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)NCCCC(=O)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5282167
Phase	Preclinical
Structure Type	MOL
InChI Key	UBSMCTJDJBGXMK-HYELQYBJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

458.7

MW (Da)

6.21

ALogP

HBA

HBD

78.4

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 5.31

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.31	5.31	4930.0	1
HepG2 CHEMBL395	IC50	5.31	5.31	4930.0	1
NCI-H460 CHEMBL396	IC50	5.31	5.31	4930.0	1
SMMC-7721 CHEMBL613831	IC50	5.31	5.31	4930.0	1
EJ CHEMBL614292	IC50	5.31	5.31	4930.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	4930.0	nM	5.31	Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M...	32791404
HepG2	IC50	=	4930.0	nM	5.31	Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ...	32791404
SMMC-7721	IC50	=	4930.0	nM	5.31	Cytotoxicity against human SMMC-7721 cells assessed as inhibition of cell growth...	32791404
NCI-H460	IC50	=	4930.0	nM	5.31	Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell growth ...	32791404
EJ	IC50	=	4930.0	nM	5.31	Cytotoxicity against human EJ cells assessed as inhibition of cell growth by MTT...	32791404

PubMed	DOI	Target Context	# Activities
32791404	10.1016/j.ejmech.2020.112679	MCF7	1
32791404	10.1016/j.ejmech.2020.112679	HepG2	1
32791404	10.1016/j.ejmech.2020.112679	SMMC-7721	1
32791404	10.1016/j.ejmech.2020.112679	NCI-H460	1
32791404	10.1016/j.ejmech.2020.112679	EJ	1

Data from ChEMBL 36 via Core Engine