Compound Detail

CHEMBL597204

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CCCCCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCN(C)C)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL597204
Phase	Preclinical
Structure Type	MOL
InChI Key	AWNMCBQIWGIXHC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

4.75

ALogP

HBA

HBD

64.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	5.62	5.62	2410.0	1
HL-60 CHEMBL383	IC50	5.57	5.57	2670.0	1
HeLa CHEMBL399	IC50	5.39	5.39	4060.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.04	5.04	9160.0	1
MKN-45 CHEMBL614354	IC50	4.83	4.83	14750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2410.0	nM	5.62	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	20170164
HL-60	IC50	=	2670.0	nM	5.57	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	20170164
HeLa	IC50	=	4060.0	nM	5.39	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	20170164
NON-PROTEIN TARGET	IC50	=	9160.0	nM	5.04	Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay	20170164
MKN-45	IC50	=	14750.0	nM	4.83	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	20170164

PubMed	DOI	Target Context	# Activities
20170164	10.1021/jm100025u	HeLa	8
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
20170164	10.1021/jm100025u	Calf thymus DNA	1
20170164	10.1021/jm100025u	Nucleic Acid	1
20170164	10.1021/jm100025u	DNA topoisomerase 2-alpha	1

Data from ChEMBL 36 via Core Engine