Compound Detail

CHEMBL4207217

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O=C(c1sc(N2CCOCC2)nc1-c1ccc(Cl)cc1)c1cnc2ccc(Br)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4207217
Phase	Preclinical
Structure Type	MOL
InChI Key	FWQWDAJDROZYTA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

503.8

MW (Da)

4.94

ALogP

HBA

HBD

59.7

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.67	4.67	21650.0	1
A549 CHEMBL392	IC50	4.65	4.65	22460.0	1
Peritoneal macrophage CHEMBL5314331	IC50	4.38	4.38	41330.0	1
Unchecked CHEMBL612545	IC50	4.21	4.21	61200.0	1
U-87 MG CHEMBL614247	IC50	4.12	4.12	76480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	21650.0	nM	4.67	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	29138027
A549	IC50	=	22460.0	nM	4.65	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	29138027
Peritoneal macrophage	IC50	=	41330.0	nM	4.38	Cytotoxicity against rat peritoneal macrophages assessed as reduction in cell vi...	29138027
Unchecked	IC50	=	61200.0	nM	4.21	Inhibition of NF-kappaB (unknown origin) expressed in human A431 cells using p-N...	29138027
U-87 MG	IC50	=	76480.0	nM	4.12	Cytotoxicity against human U87MG cells assessed as reduction in cell viability a...	29138027

PubMed	DOI	Target Context	# Activities
29138027	10.1016/j.bmcl.2017.10.060	Unchecked	3
29138027	10.1016/j.bmcl.2017.10.060	HeLa	1
29138027	10.1016/j.bmcl.2017.10.060	A549	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