Compound Detail

CHEMBL4215065

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COc1ccc(Nc2nc(N(C)C)c(C(=O)c3cnc4ccc(Br)cn34)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4215065
Phase	Preclinical
Structure Type	MOL
InChI Key	BYXWJHSQGHLLNF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.4

MW (Da)

4.60

ALogP

HBA

HBD

71.8

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.05	5.05	8900.0	1
A549 CHEMBL392	IC50	4.83	4.83	14710.0	1
HeLa CHEMBL399	IC50	4.44	4.44	36200.0	1
Peritoneal macrophage CHEMBL5314331	IC50	4.42	4.42	38320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	8900.0	nM	5.05	Inhibition of NF-kappaB (unknown origin) expressed in human A431 cells using p-N...	29138027
A549	IC50	=	14710.0	nM	4.83	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	29138027
HeLa	IC50	=	36200.0	nM	4.44	Cytotoxicity against human HeLa cells assessed as reduction in cell viability af...	29138027
Peritoneal macrophage	IC50	=	38320.0	nM	4.42	Cytotoxicity against rat peritoneal macrophages assessed as reduction in cell vi...	29138027

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