Compound Detail

CHEMBL4859264

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COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC(=O)CCCC[C@@H]3SC[C@@H]5NC(=O)N[C@@H]53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4859264
Phase	Preclinical
Structure Type	MOL
InChI Key	OJCUHMINIQQUKK-UXXYKZGSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

626.7

MW (Da)

3.38

ALogP

HBA

HBD

150.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	6.89	6.89	130.0	1
MCF7 CHEMBL387	IC50	6.89	6.89	130.0	1
A549 CHEMBL392	IC50	6.89	6.89	130.0	1
SW480 CHEMBL612544	IC50	6.89	6.89	130.0	1
SMMC-7721 CHEMBL613831	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	130.0	nM	6.89	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	32992133
MCF7	IC50	=	130.0	nM	6.89	Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ...	32992133
SW480	IC50	=	130.0	nM	6.89	Antiproliferative activity against human SW480 cells incubated for 48 hrs by MTT...	32992133
SMMC-7721	IC50	=	130.0	nM	6.89	Antiproliferative activity against human SMMC-7721 cells incubated for 48 hrs by...	32992133
HL-60	IC50	=	130.0	nM	6.89	Antiproliferative activity against human HL-60 cells incubated for 48 hrs by MTT...	32992133

PubMed	DOI	Target Context	# Activities
32992133	10.1016/j.ejmech.2020.112830	A549	1
32992133	10.1016/j.ejmech.2020.112830	MCF7	1
32992133	10.1016/j.ejmech.2020.112830	SW480	1
32992133	10.1016/j.ejmech.2020.112830	SMMC-7721	1
32992133	10.1016/j.ejmech.2020.112830	HL-60	1
32992133	10.1016/j.ejmech.2020.112830	CCRF S-180	1

Data from ChEMBL 36 via Core Engine