Compound Detail

CHEMBL1684623

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CN1CCCN(c2nc3c(c4ccccc24)C(=O)c2ccccc2-3)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684623
Phase	Preclinical
Structure Type	MOL
InChI Key	ZZQVDMATRWQNJM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.4

MW (Da)

3.59

ALogP

HBA

HBD

36.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Col2 CHEMBL614462	IC50	6.57	6.57	270.0	1
HT-1080 CHEMBL614580	IC50	6.27	6.27	540.0	1
A549 CHEMBL392	IC50	5.98	5.98	1050.0	1
HL-60 CHEMBL383	IC50	5.89	5.89	1280.0	1
SNU-638 CHEMBL614935	IC50	5.87	5.87	1360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Col2	IC50	=	270.0	nM	6.57	Cytotoxicity against human Col2 cells by MTT assay	21353568
HT-1080	IC50	=	540.0	nM	6.27	Cytotoxicity against human HT1080 cells by MTT assay	21353568
A549	IC50	=	1050.0	nM	5.98	Cytotoxicity against human A549 cells by MTT assay	21353568
HL-60	IC50	=	1280.0	nM	5.89	Cytotoxicity against human HL60 cells by MTT assay	21353568
SNU-638	IC50	=	1360.0	nM	5.87	Cytotoxicity against human SNU638 cells by MTT assay	21353568

PubMed	DOI	Target Context	# Activities
21353568	10.1016/j.bmc.2011.01.064	DNA topoisomerase 1	2
21353568	10.1016/j.bmc.2011.01.064	Col2	1
21353568	10.1016/j.bmc.2011.01.064	HT-1080	1
21353568	10.1016/j.bmc.2011.01.064	A549	1
21353568	10.1016/j.bmc.2011.01.064	HL-60	1
21353568	10.1016/j.bmc.2011.01.064	SNU-638	1

Data from ChEMBL 36 via Core Engine