Compound Detail

CHEMBL476598

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Cc1ccc(/C=C/C(=O)c2ccccc2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476598
Phase	Preclinical
Structure Type	MOL
InChI Key	OOEWKJHFFYCQBM-ZHACJKMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

238.3

MW (Da)

3.60

ALogP

HBA

HBD

37.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C16H14O2
MW	238.29
Aromatic Rings	2
Heavy Atoms	18
NP-Likeness	0.09

Activity Summary

IC50 15 meas. best 4.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	4.72	4.72	18899.9	2
HeLa CHEMBL399	IC50	4.69	4.69	20600.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.67	4.525	21200.0	4
PC-3 CHEMBL390	IC50	4.56	4.56	27600.0	2
MCF7 CHEMBL387	IC50	4.47	4.47	33900.0	2
Unchecked CHEMBL612545	IC50	4.28	4.28	52500.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	18899.92	nM	4.72	Cytotoxicity against human K562 cells assessed as decrease in cell survival afte...	23501110
K562	IC50	=	18900.0	nM	4.72	Cytotoxicity against human K562 cells assessed as decrease in cell survival afte...	23501110
HeLa	IC50	=	20600.13	nM	4.69	Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte...	23501110
HeLa	IC50	=	20600.0	nM	4.69	Cytotoxicity against human HeLa cells assessed as decrease in cell survival afte...	23501110
NON-PROTEIN TARGET	IC50	=	21200.2	nM	4.67	Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft...	23501110
NON-PROTEIN TARGET	IC50	=	21200.0	nM	4.67	Cytotoxicity against human Fem-X cells assessed as decrease in cell survival aft...	23501110
PC-3	IC50	=	27600.06	nM	4.56	Cytotoxicity against human PC3 cells assessed as decrease in cell survival after...	23501110
PC-3	IC50	=	27600.0	nM	4.56	Cytotoxicity against human PC3 cells assessed as decrease in cell survival after...	23501110
MCF7	IC50	=	33900.02	nM	4.47	Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte...	23501110
MCF7	IC50	=	33900.0	nM	4.47	Cytotoxicity against human MCF7 cells assessed as decrease in cell survival afte...	23501110
NON-PROTEIN TARGET	IC50	=	41200.26	nM	4.38	Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft...	23501110
NON-PROTEIN TARGET	IC50	=	41200.0	nM	4.38	Cytotoxicity against human LS174 cells assessed as decrease in cell survival aft...	23501110
Unchecked	IC50	=	52500.0	nM	4.28	Inhibition of soybean 5-lipoxygenase by UV-absorbance based enzyme assay	19853459

Literature References

PubMed	DOI	Target Context	# Activities
23501110	10.1016/j.ejmech.2013.02.013	NON-PROTEIN TARGET	6
19853459	10.1016/j.bmc.2009.10.002	Radical scavenging activity	4
19853459	10.1016/j.bmc.2009.10.002	NON-PROTEIN TARGET	3
23501110	10.1016/j.ejmech.2013.02.013	PC-3	3
23501110	10.1016/j.ejmech.2013.02.013	MCF7	3
23501110	10.1016/j.ejmech.2013.02.013	K562	3
23501110	10.1016/j.ejmech.2013.02.013	HeLa	3
23501110	10.1016/j.ejmech.2013.02.013	PBMC	2
25278230	10.1016/j.bmcl.2014.09.028	No relevant target	1
19233646	10.1016/j.bmcl.2009.02.001	Prostaglandin G/H synthase 2	1
25455492	10.1016/j.bmcl.2014.10.019	Retinoic acid receptor beta	1
25455492	10.1016/j.bmcl.2014.10.019	NAD-dependent protein deacetylase sirtuin-2	1
25455492	10.1016/j.bmcl.2014.10.019	HepG2	1
25455492	10.1016/j.bmcl.2014.10.019	MCF7	1
25455492	10.1016/j.bmcl.2014.10.019	Histone deacetylase	1
23771043	10.1016/j.ejmech.2013.04.064	HCT-116	1
19853459	10.1016/j.bmc.2009.10.002	Unchecked	1
19853459	10.1016/j.bmc.2009.10.002	No relevant target	1
19233646	10.1016/j.bmcl.2009.02.001	RAW264.7	1

Data from ChEMBL 36 via Core Engine