Compound Detail

CHEMBL214298

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[O-][n+]1nc(NC2CC2)[n+]([O-])c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL214298
Phase	Preclinical
Structure Type	MOL
InChI Key	MBZHDHBBJKNQOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

218.2

MW (Da)

0.08

ALogP

HBA

HBD

78.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MOLT-4 CHEMBL614177	IC50	5.72	5.72	1900.0	1
HL-60 CHEMBL383	IC50	5.44	5.44	3600.0	1
K562 CHEMBL385	IC50	5.18	5.18	6600.0	1
HepG2 CHEMBL395	IC50	4.88	4.88	13300.0	1
PC-3 CHEMBL390	IC50	4.8	4.8	15900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MOLT-4	IC50	=	1900.0	nM	5.72	Cytotoxicity against human Molt4 cells after 48 hrs by MTT assay	16777409
HL-60	IC50	=	3600.0	nM	5.44	Cytotoxicity against human HL60 cells after 48 hrs by MTT assay	16777409
K562	IC50	=	6600.0	nM	5.18	Cytotoxicity against human K562 cells after 48 hrs by MTT assay	16777409
HepG2	IC50	=	13300.0	nM	4.88	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	16777409
PC-3	IC50	=	15900.0	nM	4.8	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	16777409

PubMed	DOI	Target Context	# Activities
22691154	10.1021/jm300123s	Mycobacterium tuberculosis	3
16777409	10.1016/j.bmcl.2006.05.095	PC-3	1
16777409	10.1016/j.bmcl.2006.05.095	HepG2	1
16777409	10.1016/j.bmcl.2006.05.095	K562	1
16777409	10.1016/j.bmcl.2006.05.095	HL-60	1
16777409	10.1016/j.bmcl.2006.05.095	MOLT-4	1
22691154	10.1021/jm300123s	Unchecked	1
22691154	10.1021/jm300123s	Vero	1

Data from ChEMBL 36 via Core Engine