Compound Detail

CHEMBL598022

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL598022
Phase	Preclinical
Structure Type	MOL
InChI Key	SATGSKMWRADRHF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.7

MW (Da)

5.92

ALogP

HBA

HBD

64.7

PSA (Å²)

0.20

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	5.75	5.465	1800.0	2
MCF7 CHEMBL387	IC50	5.34	5.34	4520.0	1
MDA-MB-231 CHEMBL400	IC50	5.18	5.18	6600.0	1
MKN-45 CHEMBL614354	IC50	4.93	4.93	11830.0	1
HeLa CHEMBL399	IC50	4.77	4.77	16840.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.73	4.73	18600.0	1
A549 CHEMBL392	IC50	4.72	4.72	19100.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	4.58	4.58	26170.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.56	4.56	27640.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	4.54	4.54	28790.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	1800.0	nM	5.75	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	23770449
MCF7	IC50	=	4520.0	nM	5.34	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	20170164
HL-60	IC50	=	6630.0	nM	5.18	Cytotoxicity against human HL60 cells after 72 hrs by MTT assay	20170164
MDA-MB-231	IC50	=	6600.0	nM	5.18	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass...	23770449
MKN-45	IC50	=	11830.0	nM	4.93	Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay	20170164
HeLa	IC50	=	16840.0	nM	4.77	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	20170164
NON-PROTEIN TARGET	IC50	=	18600.0	nM	4.73	Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay	20170164
A549	IC50	=	19100.0	nM	4.72	Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay	23770449
Platelet-derived growth factor receptor alpha	IC50	=	26170.0	nM	4.58	Inhibition of PDGFRalpha (unknown origin) using poly (Glu, Tyr)4:1 as substrate ...	23770449
Vascular endothelial growth factor receptor 2	IC50	=	27640.0	nM	4.56	Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELIS...	23770449
Fibroblast growth factor receptor 1	IC50	=	28790.0	nM	4.54	Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by EL...	23770449

PubMed	DOI	Target Context	# Activities
20170164	10.1021/jm100025u	HeLa	8
23770449	10.1016/j.ejmech.2013.05.002	ADMET	2
23770449	10.1016/j.ejmech.2013.05.002	DNA topoisomerase 2-alpha	1
20170164	10.1021/jm100025u	HL-60	1
23770449	10.1016/j.ejmech.2013.05.002	HL-60	1
23770449	10.1016/j.ejmech.2013.05.002	MDA-MB-231	1
23770449	10.1016/j.ejmech.2013.05.002	A549	1
23770449	10.1016/j.ejmech.2013.05.002	No relevant target	1
23770449	10.1016/j.ejmech.2013.05.002	DNA	1
23770449	10.1016/j.ejmech.2013.05.002	Vascular endothelial growth factor receptor 2	1
23770449	10.1016/j.ejmech.2013.05.002	Platelet-derived growth factor receptor alpha	1
23770449	10.1016/j.ejmech.2013.05.002	Platelet-derived growth factor receptor beta	1
23770449	10.1016/j.ejmech.2013.05.002	Fibroblast growth factor receptor 1	1
20170164	10.1021/jm100025u	DNA topoisomerase 2-alpha	1
20170164	10.1021/jm100025u	Nucleic Acid	1
20170164	10.1021/jm100025u	Calf thymus DNA	1
20170164	10.1021/jm100025u	MKN-45	1
20170164	10.1021/jm100025u	NON-PROTEIN TARGET	1
20170164	10.1021/jm100025u	MCF7	1

Data from ChEMBL 36 via Core Engine