Compound Detail

CHEMBL4228339

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COc1cc2c(O[C@@H]3O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228339
Phase	Preclinical
Structure Type	MOL
InChI Key	UEUPVNIPBSNYQL-YXGFCMIWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

696.6

MW (Da)

3.34

ALogP

HBA

HBD

186.9

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.36	7.36	44.0	1
OVCAR-3 CHEMBL614213	IC50	6.44	6.44	360.0	1
MDA-MB-435 CHEMBL614697	IC50	6.39	6.39	410.0	1
MDA-MB-231 CHEMBL400	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	44.0	nM	7.36	Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay	29656990
OVCAR-3	IC50	=	360.0	nM	6.44	Cytotoxicity against human OVCAR3 cells measured after 24 to 72 hrs by SRB assay	29656990
MDA-MB-435	IC50	=	410.0	nM	6.39	Cytotoxicity against human MDA-MB-435 cells after 72 hrs by CellTiter96 AQueous ...	29656990
MDA-MB-231	IC50	=	1200.0	nM	5.92	Cytotoxicity against human MDA-MB-231 cells after 72 hrs by CellTiter96 AQueous ...	29656990

PubMed	DOI	Target Context	# Activities
29656990	10.1016/j.bmc.2018.03.033	HT-29	1
29656990	10.1016/j.bmc.2018.03.033	OVCAR-3	1
29656990	10.1016/j.bmc.2018.03.033	MDA-MB-435	1
29656990	10.1016/j.bmc.2018.03.033	MDA-MB-231	1

Data from ChEMBL 36 via Core Engine