Compound Detail

CHEMBL4847670

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Sc3ncnc5nc[nH]c35)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4847670
Phase	Preclinical
Structure Type	MOL
InChI Key	GXILWMUITDISIW-ZVZAEFPPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

548.6

MW (Da)

3.88

ALogP

HBA

HBD

126.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	6.52	6.52	300.0	1
HepG2 CHEMBL395	IC50	6.52	6.52	300.0	1
L02 CHEMBL4296457	IC50	6.52	6.52	300.0	1
BGC-823 CHEMBL614526	IC50	6.52	6.52	300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	300.0	nM	6.52	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	32992133
HepG2	IC50	=	300.0	nM	6.52	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	32992133
BGC-823	IC50	=	300.0	nM	6.52	Antiproliferative activity against human BGC-823 cells incubated for 48 hrs by M...	32992133
L02	IC50	=	300.0	nM	6.52	Cytotoxicity against human HL7702 cells incubated for 48 hrs by MTT assay	32992133

PubMed	DOI	Target Context	# Activities
32992133	10.1016/j.ejmech.2020.112830	A549	1
32992133	10.1016/j.ejmech.2020.112830	HepG2	1
32992133	10.1016/j.ejmech.2020.112830	BGC-823	1
32992133	10.1016/j.ejmech.2020.112830	L02	1

Data from ChEMBL 36 via Core Engine