Compound Detail

CHEMBL2017898

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COc1cc(C2/C(=C/c3ccccc3)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2017898
Phase	Preclinical
Structure Type	MOL
InChI Key	UJJOYDMEQPOYLJ-PDGQHHTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.5

MW (Da)

5.15

ALogP

HBA

HBD

72.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.83	4.83	14900.0	1
THP-1 CHEMBL614245	IC50	4.49	4.49	32700.0	1
MCF7 CHEMBL387	IC50	4.37	4.37	42500.0	1
A549 CHEMBL392	IC50	4.32	4.32	47500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	14900.0	nM	4.83	Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay	22472045
THP-1	IC50	=	32700.0	nM	4.49	Cytotoxicity against human THP1 cells after 48 hrs by SRB assay	22472045
MCF7	IC50	=	42500.0	nM	4.37	Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay	22472045
A549	IC50	=	47500.0	nM	4.32	Cytotoxicity against human A549 cells after 48 hrs by SRB assay	22472045

PubMed	DOI	Target Context	# Activities
22472045	10.1016/j.bmc.2012.02.057	A549	1
22472045	10.1016/j.bmc.2012.02.057	Unchecked	1
22472045	10.1016/j.bmc.2012.02.057	MCF7	1
22472045	10.1016/j.bmc.2012.02.057	HCT-116	1
22472045	10.1016/j.bmc.2012.02.057	THP-1	1

Data from ChEMBL 36 via Core Engine