Compound Detail

CHEMBL32584

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COc1cc(OC)c(C(=O)/C=C/c2ccccc2OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL32584
Phase	Preclinical
Structure Type	MOL
InChI Key	WFWKPRNGXQHUGE-MDZDMXLPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

328.4

MW (Da)

3.62

ALogP

HBA

HBD

54.0

PSA (Å²)

0.57

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	C19H20O5
MW	328.36
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	0.07

Activity Summary

IC50 13 meas. best 5.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H727 CHEMBL1075545	IC50	5.4	5.4	4000.0	1
HCT-116 CHEMBL394	IC50	5.38	5.38	4200.0	1
Caco-2 CHEMBL614058	IC50	5.35	5.35	4500.0	1
PC-3 CHEMBL390	IC50	5.09	5.09	8100.0	1
Fibroblast CHEMBL613838	IC50	5.09	5.09	8200.0	1
HaCaT CHEMBL614392	IC50	5.06	5.06	8700.0	1
RL CHEMBL2366175	IC50	5.05	5.05	9000.0	1
MCF7 CHEMBL387	IC50	5.05	5.05	8900.0	1
Huh-7 CHEMBL614039	IC50	5.01	5.01	9800.0	1
MDA-MB-231 CHEMBL400	IC50	4.89	4.89	13000.0	1
HepG2 CHEMBL395	IC50	4.79	4.79	16300.0	1
HeLa CHEMBL399	IC50	4.71	4.71	19600.0	1
A549 CHEMBL392	IC50	4.7	4.7	19800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H727	IC50	=	4000.0	nM	5.4	Cytotoxicity against human NCI-H727 cells assessed as cell viability after 48 hr...	28214231
HCT-116	IC50	=	4200.0	nM	5.38	Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ...	28214231
Caco-2	IC50	=	4500.0	nM	5.35	Cytotoxicity against human Caco2 cells assessed as cell viability after 48 hrs b...	28214231
PC-3	IC50	=	8100.0	nM	5.09	Cytotoxicity against human PC3 cells assessed as cell viability after 48 hrs by ...	28214231
Fibroblast	IC50	=	8200.0	nM	5.09	Cytotoxicity against human fibroblasts assessed as cell viability after 48 hrs b...	28214231
HaCaT	IC50	=	8700.0	nM	5.06	Cytotoxicity against human HaCaT cells assessed as cell viability after 48 hrs b...	28214231
RL	IC50	=	9000.0	nM	5.05	Cytotoxicity against human RL assessed as cell viability after 48 hrs by Hoechst...	28214231
MCF7	IC50	=	8900.0	nM	5.05	Cytotoxicity against human MCF7 assessed as cell viability after 48 hrs by Hoech...	28214231
Huh-7	IC50	=	9800.0	nM	5.01	Cytotoxicity against human HuH7 cells assessed as cell viability after 48 hrs by...	28214231
MDA-MB-231	IC50	=	13000.0	nM	4.89	Cytotoxicity against human MDA-MB-231 cells assessed as cell viability after 48 ...	28214231
HepG2	IC50	=	16300.0	nM	4.79	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
HeLa	IC50	=	19600.0	nM	4.71	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304
A549	IC50	=	19800.0	nM	4.7	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304

Literature References

PubMed	DOI	Target Context	# Activities
28214231	10.1016/j.bmc.2017.01.049	Unchecked	9
28214231	10.1016/j.bmc.2017.01.049	Huh-7	2
28214231	10.1016/j.bmc.2017.01.049	Caco-2	2
28214231	10.1016/j.bmc.2017.01.049	MDA-MB-231	2
28214231	10.1016/j.bmc.2017.01.049	HCT-116	2
28214231	10.1016/j.bmc.2017.01.049	PC-3	2
28214231	10.1016/j.bmc.2017.01.049	NCI-H727	2
28214231	10.1016/j.bmc.2017.01.049	HaCaT	2
28214231	10.1016/j.bmc.2017.01.049	Fibroblast	2
30237123	10.1016/j.ejmech.2018.09.033	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
8496911	10.1021/jm00062a016	Homo sapiens	1
25629304	10.1021/jm5016507	HeLa	1
25629304	10.1021/jm5016507	A549	1
25629304	10.1021/jm5016507	HepG2	1
28214231	10.1016/j.bmc.2017.01.049	RL	1
28214231	10.1016/j.bmc.2017.01.049	MCF7	1

Data from ChEMBL 36 via Core Engine