Compound Detail

CHEMBL4466050

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4466050
Phase	Preclinical
Structure Type	MOL
InChI Key	WUYQDYOIAGOGFK-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.5

MW (Da)

4.98

ALogP

HBA

HBD

73.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	8.15	8.15	7.0	1
Unchecked CHEMBL612545	IC50	8.07	7.595	8.6	2
A549 CHEMBL392	IC50	7.99	7.99	10.2	1
MCF7 CHEMBL387	IC50	7.94	7.94	11.5	1
BALB/3T3 CHEMBL613876	IC50	7.69	7.69	20.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	7.0	nM	8.15	Antiproliferative activity against human LoVo cells assessed as reduction in cel...	31653441
Unchecked	IC50	=	8.6	nM	8.07	Antiproliferative activity against human ALL5 cells assessed as reduction in cel...	31653441
A549	IC50	=	10.2	nM	7.99	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31653441
MCF7	IC50	=	11.5	nM	7.94	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	31653441
BALB/3T3	IC50	=	20.4	nM	7.69	Antiproliferative activity against mouse BALB/3T3 cells assessed as reduction in...	31653441
Unchecked	IC50	=	75.9	nM	7.12	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	23
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