Compound Detail

CHEMBL598227

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CCCCCCCCCCCCN1C(=O)c2cccc3c(NCCN(C)C)ccc(c23)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL598227
Phase	Preclinical
Structure Type	MOL
InChI Key	ODNONZCFJGIWBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.7

MW (Da)

6.33

ALogP

HBA

HBD

52.6

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.45	5.45	3570.0	1
HL-60 CHEMBL383	IC50	5.27	5.27	5320.0	1
HeLa CHEMBL399	IC50	5.04	5.04	9130.0	1
MKN-45 CHEMBL614354	IC50	5.04	5.04	9030.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.89	4.89	12780.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	3570.0	nM	5.45	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	20170164
HL-60	IC50	=	5320.0	nM	5.27	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	20170164
HeLa	IC50	=	9130.0	nM	5.04	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	20170164
MKN-45	IC50	=	9030.0	nM	5.04	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	20170164
NON-PROTEIN TARGET	IC50	=	12780.0	nM	4.89	Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay	20170164

PubMed	DOI	Target Context	# Activities
20170164	10.1021/jm100025u	HeLa	2
20170164	10.1021/jm100025u	HL-60	1
20170164	10.1021/jm100025u	MCF7	1
20170164	10.1021/jm100025u	NON-PROTEIN TARGET	1
20170164	10.1021/jm100025u	MKN-45	1

Data from ChEMBL 36 via Core Engine