Compound Detail

CHEMBL609689

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C[n+]1c2ccccc2cc2[n-]c3c([N+](=O)[O-])cc(Br)cc3c21.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL609689
Phase	Preclinical
Structure Type	MOL
InChI Key	JGKMDXNNJFNPRI-UHFFFAOYSA-N
Parent Compound	CHEMBL2219632
Active Moiety	CHEMBL2219632

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.2

MW (Da)

3.60

ALogP

HBA

HBD

61.1

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RT-112 CHEMBL614145	IC50	6.82	6.72	150.0	2
NCI-H460 CHEMBL396	IC50	6.23	6.23	590.0	1
BE CHEMBL614798	IC50	6.11	6.11	780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RT-112	IC50	=	150.0	nM	6.82	Cytotoxicity against NQO2 expressing human RT112 cells in presence of NRH cofact...	17643990
RT-112	IC50	=	240.0	nM	6.62	Cytotoxicity against NQO2 expressing human RT112 cells by MTT assay	17643990
NCI-H460	IC50	=	590.0	nM	6.23	Cytotoxicity against high NQO1 protein expressing human H460 cells by MTT assay	17643990
BE	IC50	=	780.0	nM	6.11	Cytotoxicity against low NQO1 protein expressing human BE cells by MTT assay	17643990

PubMed	DOI	Target Context	# Activities
17643990	10.1016/j.bmc.2007.06.062	RT-112	2
17643990	10.1016/j.bmc.2007.06.062	NCI-H460	1
17643990	10.1016/j.bmc.2007.06.062	BE	1
17643990	10.1016/j.bmc.2007.06.062	NAD(P)H dehydrogenase [quinone] 1	1

Data from ChEMBL 36 via Core Engine