Compound Detail

CHEMBL4463093

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COc1c(Br)c2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccccc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4463093
Phase	Preclinical
Structure Type	MOL
InChI Key	OSRZHSDXBKTPCP-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

556.5

MW (Da)

5.64

ALogP

HBA

HBD

73.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.24	7.78	5.8	2
LoVo CHEMBL614721	IC50	8.18	8.18	6.6	1
A549 CHEMBL392	IC50	8.02	8.02	9.6	1
MCF7 CHEMBL387	IC50	7.94	7.94	11.4	1
BALB/3T3 CHEMBL613876	IC50	7.76	7.76	17.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5.8	nM	8.24	Antiproliferative activity against human ALL5 cells assessed as reduction in cel...	31653441
LoVo	IC50	=	6.6	nM	8.18	Antiproliferative activity against human LoVo cells assessed as reduction in cel...	31653441
A549	IC50	=	9.6	nM	8.02	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31653441
MCF7	IC50	=	11.4	nM	7.94	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31653441
BALB/3T3	IC50	=	17.4	nM	7.76	Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in...	31653441
Unchecked	IC50	=	47.9	nM	7.32	Antiproliferative activity against human LoVo/DX cells assessed as reduction in ...	31653441

PubMed	DOI	Target Context	# Activities
31653441	10.1016/j.bmc.2019.115144	Unchecked	22
31653441	10.1016/j.bmc.2019.115144	MCF7	13
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	A549	1

Data from ChEMBL 36 via Core Engine