Compound Detail

CHEMBL244944

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COc1ccc(/C=C\c2ccc(OC)c(O)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL244944
Phase	Preclinical
Structure Type	MOL
InChI Key	REFSKZBXDZGOCW-ARJAWSKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

256.3

MW (Da)

3.58

ALogP

HBA

HBD

38.7

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.47	5.47	3400.0	1
MCF7 CHEMBL387	IC50	5.38	5.38	4200.0	1
ADMET CHEMBL612558	IC50	5.22	5.22	6000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	3400.0	nM	5.47	Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay	21215623
MCF7	IC50	=	4200.0	nM	5.38	Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay	21215623
ADMET	IC50	=	6000.0	nM	5.22	Cytotoxicity against human IMR90 cells after 24 hrs by MTT assay	21215623

PubMed	DOI	Target Context	# Activities
17316918	10.1016/j.ejmech.2006.12.012	NON-PROTEIN TARGET	2
21215623	10.1016/j.bmcl.2010.12.029	ADMET	2
21215623	10.1016/j.bmcl.2010.12.029	MCF7	2
17316918	10.1016/j.ejmech.2006.12.012	Unchecked	1
21215623	10.1016/j.bmcl.2010.12.029	HCT-116	1
21215623	10.1016/j.bmcl.2010.12.029	NON-PROTEIN TARGET	1
21215623	10.1016/j.bmcl.2010.12.029	NAD(P)H dehydrogenase [quinone] 1	1

Data from ChEMBL 36 via Core Engine