Compound Detail

CHEMBL358035

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CN(C)CCNc1ccc2c3c(nn2CCN(C)C)-c2cnccc2C(=O)c13

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL358035
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRGAQZSTZSDJOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

378.5

MW (Da)

2.18

ALogP

HBA

HBD

66.3

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.05	5.8425	900.0	4
LoVo CHEMBL614721	IC50	5.89	5.685	1300.0	2
Nucleic Acid CHEMBL345	IC50	5.17	5.17	6800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	900.0	nM	6.05	Cytotoxicity against doxorubicin-sensitive human MCF7 cells under oxic condition...	22011244
MCF7	IC50	=	1000.0	nM	6.0	Cytotoxicity against doxorubicin-resistant human MCF7 cells under oxic condition...	22011244
MCF7	IC50	=	1200.0	nM	5.92	Cytotoxicity against doxorubicin-resistant human MCF7 cells under hypoxic condit...	22011244
LoVo	IC50	=	1300.0	nM	5.89	Cytotoxicity against human LoVo cells under oxic condition assessed as growth in...	22011244
LoVo	IC50	=	3300.0	nM	5.48	Cytotoxicity against human LoVo cells under hypoxic condition assessed as growth...	22011244
MCF7	IC50	=	4000.0	nM	5.4	Cytotoxicity against doxorubicin-sensitive human MCF7 cells under hypoxic condit...	22011244
Nucleic Acid	IC50	=	6800.0	nM	5.17	Displacement of ethidium bromide from DNA by fluorometric analysis	22011244

PubMed	DOI	Target Context	# Activities
22011244	10.1021/jm200984x	MCF7	4
9876113	10.1021/jm9804432	LoVo	3
22011244	10.1021/jm200984x	DNA topoisomerase 2-alpha	2
22011244	10.1021/jm200984x	LoVo	2
9876113	10.1021/jm9804432	P388	1
9876113	10.1021/jm9804432	MX1	1
22011244	10.1021/jm200984x	Nucleic Acid	1

Data from ChEMBL 36 via Core Engine