Compound Detail

CHEMBL4799676

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COc1ccc(/C=N/NC(=O)c2cc3cc(Nc4cc(C)nc5c(OC)cccc45)ccc3[nH]2)c2ccccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4799676
Phase	Preclinical
Structure Type	MOL
InChI Key	USNJUIKDLQGCTR-DPNNOFEESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

529.6

MW (Da)

6.70

ALogP

HBA

HBD

100.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
QGY-7703 CHEMBL4296490	IC50	5.34	5.34	4610.0	1
L02 CHEMBL4296457	IC50	5.04	5.04	9160.0	1
SMMC-7721 CHEMBL613831	IC50	4.96	4.96	11020.0	1
HepG2 CHEMBL395	IC50	4.78	4.78	16580.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
QGY-7703	IC50	=	4610.0	nM	5.34	Antiproliferative activity against human QGY-7703 cells assessed as reduction in...	32717483
L02	IC50	=	9160.0	nM	5.04	Cytotoxicity against human L02 cells assessed as reduction in cell viability inc...	32717483
SMMC-7721	IC50	=	11020.0	nM	4.96	Antiproliferative activity against human SMMC-7721 cells assessed as reduction i...	32717483
HepG2	IC50	=	16580.0	nM	4.78	Antiproliferative activity against human HepG2 cells assessed as reduction in ce...	32717483

PubMed	DOI	Target Context	# Activities
32717483	10.1016/j.ejmech.2020.112608	HepG2	1
32717483	10.1016/j.ejmech.2020.112608	QGY-7703	1
32717483	10.1016/j.ejmech.2020.112608	SMMC-7721	1
32717483	10.1016/j.ejmech.2020.112608	L02	1

Data from ChEMBL 36 via Core Engine