Compound Detail

CHEMBL392817

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Cn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL392817
Phase	Preclinical
Structure Type	MOL
InChI Key	XQFRPDSORQLFBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

274.3

MW (Da)

3.69

ALogP

HBA

HBD

37.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.05	6.7567	90.0	3
OE19 CHEMBL1075555	IC50	7.0	7.0	100.0	1
HeLa CHEMBL399	IC50	7.0	7.0	100.0	1
PT-45 CHEMBL612586	IC50	7.0	7.0	100.0	1
HT-29 CHEMBL384	IC50	6.52	6.52	300.0	1
A549 CHEMBL392	IC50	6.52	6.52	300.0	1
ARO CHEMBL612590	IC50	6.52	6.52	300.0	1
MCF7 CHEMBL387	IC50	6.4	6.4	400.0	1
OVCAR-3 CHEMBL614213	IC50	6.16	6.16	700.0	1
OE33 CHEMBL1075556	IC50	6.1	6.1	800.0	1
HepG2 CHEMBL395	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	90.0	nM	7.05	Cytotoxicity against human H295R cells after 72 hrs by MTT assay	17915851
HeLa	IC50	=	100.0	nM	7.0	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	17915851
PT-45	IC50	=	100.0	nM	7.0	Cytotoxicity against human PT45 cells after 72 hrs by MTT assay	17915851
OE19	IC50	=	100.0	nM	7.0	Cytotoxicity against human OE19 cells after 72 hrs by MTT assay	17915851
NON-PROTEIN TARGET	IC50	=	200.0	nM	6.7	Cytotoxicity againat taxol-resistant human A549T24 cells after 72 hrs by MTT ass...	17915851
NON-PROTEIN TARGET	IC50	=	300.0	nM	6.52	Cytotoxicity againat taxol-resistant human A549T12 cells after 72 hrs by MTT ass...	17915851
ARO	IC50	=	300.0	nM	6.52	Cytotoxicity against human Aro cells after 72 hrs by MTT assay	17915851
A549	IC50	=	300.0	nM	6.52	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	17915851
HT-29	IC50	=	300.0	nM	6.52	Cytotoxicity against human HT29 cells after 72 hrs by MTT assay	17915851
MCF7	IC50	=	400.0	nM	6.4	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	17915851
OVCAR-3	IC50	=	700.0	nM	6.16	Cytotoxicity against human Ovcar3 cells after 72 hrs by MTT assay	17915851
OE33	IC50	=	800.0	nM	6.1	Cytotoxicity against human OE33 cells after 72 hrs by MTT assay	17915851
HepG2	IC50	=	1000.0	nM	6.0	Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay	17915851

PubMed	DOI	Target Context	# Activities
17915851	10.1021/jm070534b	A549	11
17915851	10.1021/jm070534b	NON-PROTEIN TARGET	3
17915851	10.1021/jm070534b	HeLa	1
17915851	10.1021/jm070534b	HepG2	1
17915851	10.1021/jm070534b	OVCAR-3	1
17915851	10.1021/jm070534b	MCF7	1
17915851	10.1021/jm070534b	ARO	1
17915851	10.1021/jm070534b	HT-29	1
17915851	10.1021/jm070534b	PT-45	1
17915851	10.1021/jm070534b	OE19	1
17915851	10.1021/jm070534b	OE33	1

Data from ChEMBL 36 via Core Engine