Compound Detail

CHEMBL2430238

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Brc1ccc2[nH]cc(C(c3ccccc3)c3c[nH]c4ccc(Br)cc34)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2430238
Phase	Preclinical
Structure Type	MOL
InChI Key	STNOGZJCJORZIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.2

MW (Da)

7.35

ALogP

HBA

HBD

31.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	6.05	6.05	900.0	1
MCF7 CHEMBL387	IC50	5.26	5.26	5500.0	1
A549 CHEMBL392	IC50	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	900.0	nM	6.05	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	-
MCF7	IC50	=	5500.0	nM	5.26	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	-
A549	IC50	=	7500.0	nM	5.12	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	2
-	10.1007/s00044-013-0764-4	Pseudomonas aeruginosa	1
-	10.1007/s00044-013-0764-4	Escherichia coli	1
-	10.1007/s00044-013-0764-4	Enterococcus faecalis	1
-	10.1039/C2MD20098H	MCF7	1
-	10.1039/C2MD20098H	HeLa	1
-	10.1039/C2MD20098H	A549	1
28377058	10.1016/j.bmcl.2017.03.070	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine