Compound Detail

CHEMBL2430213

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Brc1ccc(C(c2c[nH]c3ccc(Br)cc23)c2c[nH]c3ccc(Br)cc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2430213
Phase	Preclinical
Structure Type	MOL
InChI Key	JUWJAINCQUOODJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.1

MW (Da)

8.12

ALogP

HBA

HBD

31.6

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.82	5.82	1500.0	1
MCF7 CHEMBL387	IC50	5.5	5.5	3200.0	1
A549 CHEMBL392	IC50	5.25	5.25	5600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	1500.0	nM	5.82	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	-
MCF7	IC50	=	3200.0	nM	5.5	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	-
A549	IC50	=	5600.0	nM	5.25	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-013-0764-4	Staphylococcus aureus	4
-	10.1007/s00044-013-0764-4	Enterococcus faecalis	2
-	10.1039/C2MD20098H	HeLa	2
-	10.1007/s00044-013-0764-4	Pseudomonas aeruginosa	1
-	10.1007/s00044-013-0764-4	Escherichia coli	1
-	10.1039/C2MD20098H	MCF7	1
-	10.1039/C2MD20098H	A549	1
28377058	10.1016/j.bmcl.2017.03.070	Staphylococcus aureus	1
37859718	10.1039/d3md00214d	Leishmania donovani	1

Data from ChEMBL 36 via Core Engine