Compound Detail

CHEMBL1223088

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O=C1Nc2ccc(F)cc2C1(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1223088
Phase	Preclinical
Structure Type	MOL
InChI Key	IRJLTCTYCZGERB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.2

MW (Da)

6.60

ALogP

HBA

HBD

60.7

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-N-SH CHEMBL614924	IC50	5.55	5.55	2800.0	1
A549 CHEMBL392	IC50	4.99	4.99	10300.0	1
MCF7 CHEMBL387	IC50	4.89	4.89	12800.0	1
HepG2 CHEMBL395	IC50	4.89	4.89	12800.0	1
DU-145 CHEMBL613508	IC50	4.79	4.79	16300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-N-SH	IC50	=	2800.0	nM	5.55	Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay	20673629
A549	IC50	=	10300.0	nM	4.99	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	20673629
MCF7	IC50	=	12800.0	nM	4.89	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	20673629
HepG2	IC50	=	12800.0	nM	4.89	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	20673629
DU-145	IC50	=	16300.0	nM	4.79	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	20673629

PubMed	DOI	Target Context	# Activities
20673629	10.1016/j.bmcl.2010.06.152	A549	1
20673629	10.1016/j.bmcl.2010.06.152	SK-N-SH	1
20673629	10.1016/j.bmcl.2010.06.152	MCF7	1
20673629	10.1016/j.bmcl.2010.06.152	HepG2	1
20673629	10.1016/j.bmcl.2010.06.152	DU-145	1

Data from ChEMBL 36 via Core Engine