Compound Detail

CHEMBL4213059

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CCOC(=O)c1c(Nc2ccccc2)sc(C(=O)c2cnc3ccc(Br)cn23)c1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4213059
Phase	Preclinical
Structure Type	MOL
InChI Key	NZASTSOWNIDXGJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

484.4

MW (Da)

5.62

ALogP

HBA

HBD

72.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.87	4.87	13510.0	1
U-87 MG CHEMBL614247	IC50	4.35	4.35	44770.0	1
Peritoneal macrophage CHEMBL5314331	IC50	4.31	4.31	48700.0	1
A549 CHEMBL392	IC50	4.07	4.07	85250.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	13510.0	nM	4.87	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	29138027
U-87 MG	IC50	=	44770.0	nM	4.35	Cytotoxicity against human U87MG cells assessed as reduction in cell viability a...	29138027
Peritoneal macrophage	IC50	=	48700.0	nM	4.31	Cytotoxicity against rat peritoneal macrophages assessed as reduction in cell vi...	29138027
A549	IC50	=	85250.0	nM	4.07	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	29138027

PubMed	DOI	Target Context	# Activities
29138027	10.1016/j.bmcl.2017.10.060	Unchecked	2
29138027	10.1016/j.bmcl.2017.10.060	A549	1
29138027	10.1016/j.bmcl.2017.10.060	HeLa	1
29138027	10.1016/j.bmcl.2017.10.060	U-87 MG	1
29138027	10.1016/j.bmcl.2017.10.060	Peritoneal macrophage	1

Data from ChEMBL 36 via Core Engine