Compound Detail

CHEMBL4530811

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CCCCCCCCCC(=O)N[C@H]1CCc2c(Br)c(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4530811
Phase	Preclinical
Structure Type	MOL
InChI Key	CORKGTHLKVMUAN-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

606.6

MW (Da)

7.47

ALogP

HBA

HBD

73.9

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BALB/3T3 CHEMBL613876	IC50	7.01	7.01	98.4	1
Unchecked CHEMBL612545	IC50	6.71	6.385	196.0	2
LoVo CHEMBL614721	IC50	6.32	6.32	482.2	1
A549 CHEMBL392	IC50	6.05	6.05	880.9	1
MCF7 CHEMBL387	IC50	6.02	6.02	956.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BALB/3T3	IC50	=	98.4	nM	7.01	Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in...	31653441
Unchecked	IC50	=	196.0	nM	6.71	Antiproliferative activity against human ALL5 cells assessed as reduction in cel...	31653441
LoVo	IC50	=	482.2	nM	6.32	Antiproliferative activity against human LoVo cells assessed as reduction in cel...	31653441
Unchecked	IC50	=	866.6	nM	6.06	Antiproliferative activity against human LoVo/DX cells assessed as reduction in ...	31653441
A549	IC50	=	880.9	nM	6.05	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31653441
MCF7	IC50	=	956.7	nM	6.02	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31653441

PubMed	DOI	Target Context	# Activities
31653441	10.1016/j.bmc.2019.115144	Unchecked	8
31653441	10.1016/j.bmc.2019.115144	BALB/3T3	1
31653441	10.1016/j.bmc.2019.115144	LoVo	1
31653441	10.1016/j.bmc.2019.115144	MCF7	1
31653441	10.1016/j.bmc.2019.115144	A549	1

Data from ChEMBL 36 via Core Engine