Compound Detail

CHEMBL4225504

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4225504
Phase	Preclinical
Structure Type	MOL
InChI Key	LZXXMGFJLMMPML-YXPSQANSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

554.5

MW (Da)

3.70

ALogP

HBA

HBD

109.4

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	7.75	7.75	18.0	1
Unchecked CHEMBL612545	IC50	6.37	6.37	430.0	1
K562 CHEMBL385	IC50	6.33	6.33	470.0	1
OVCAR-3 CHEMBL614213	IC50	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HT-29	IC50	=	18.0	nM	7.75	Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay	29656990
Unchecked	IC50	=	430.0	nM	6.37	Cytotoxicity against human K/VP.5 cells after 72 hrs by CellTiter96 AQueous one ...	29656990
K562	IC50	=	470.0	nM	6.33	Cytotoxicity against human etoposide-sensitive K562 cells after 72 hrs by CellTi...	29656990
OVCAR-3	IC50	=	7600.0	nM	5.12	Cytotoxicity against human OVCAR3 cells measured after 24 to 72 hrs by SRB assay	29656990

PubMed	DOI	Target Context	# Activities
29656990	10.1016/j.bmc.2018.03.033	Unchecked	3
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
29656990	10.1016/j.bmc.2018.03.033	DNA topoisomerase 2-alpha	1
29656990	10.1016/j.bmc.2018.03.033	K562	1

Data from ChEMBL 36 via Core Engine