Compound Detail

CHEMBL4097239

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COc1cc(OC)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4097239
Phase	Preclinical
Structure Type	MOL
InChI Key	RAPCUWSSTHVHJC-VAWYXSNFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

4.86

ALogP

HBA

HBD

75.5

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	6.52	6.52	300.0	1
Huh-7 CHEMBL614039	IC50	6.3	6.3	500.0	1
SNU-475 CHEMBL1075586	IC50	6.1	6.1	800.0	1
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1
Mahlavu CHEMBL4296473	IC50	5.96	5.96	1100.0	1
MCF-12A CHEMBL614322	IC50	5.92	5.92	1200.0	1
MRC5 CHEMBL614181	IC50	5.89	5.89	1300.0	1
HepG2 CHEMBL395	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	300.0	nM	6.52	Cytotoxicity against human HCT116 cells assessed as growth inhibition after 72 h...	28219046
Huh-7	IC50	=	500.0	nM	6.3	Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs...	28219046
SNU-475	IC50	=	800.0	nM	6.1	Cytotoxicity against human SNU475 cells assessed as growth inhibition after 72 h...	28219046
MCF7	IC50	=	1000.0	nM	6.0	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	28219046
Mahlavu	IC50	=	1100.0	nM	5.96	Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ...	28219046
MCF-12A	IC50	=	1200.0	nM	5.92	Cytotoxicity against human MCF12A cells assessed as growth inhibition after 72 h...	28219046
MRC5	IC50	=	1300.0	nM	5.89	Cytotoxicity against human MRC5 cells assessed as growth inhibition after 72 hrs...	28219046
HepG2	IC50	=	1400.0	nM	5.85	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	28219046

PubMed	DOI	Target Context	# Activities
28219046	10.1016/j.ejmech.2017.02.002	HepG2	7
28219046	10.1016/j.ejmech.2017.02.002	SNU-475	7
28219046	10.1016/j.ejmech.2017.02.002	Huh-7	2
28219046	10.1016/j.ejmech.2017.02.002	Mahlavu	2
28219046	10.1016/j.ejmech.2017.02.002	MCF7	1
28219046	10.1016/j.ejmech.2017.02.002	HCT-116	1
28219046	10.1016/j.ejmech.2017.02.002	Unchecked	1
28219046	10.1016/j.ejmech.2017.02.002	MCF-12A	1
28219046	10.1016/j.ejmech.2017.02.002	MRC5	1

Data from ChEMBL 36 via Core Engine