Compound Detail

CHEMBL77993

3,5,6,7,8,3',4'-HEPTAMETHOXYFLAVONE

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COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL77993
Name	3,5,6,7,8,3',4'-HEPTAMETHOXYFLAVONE
Phase	Preclinical
Structure Type	MOL
InChI Key	SSXJHQZOHUYEGD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.4

MW (Da)

3.52

ALogP

HBA

HBD

94.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	5.85	5.825	1400.0	2
Monocyte CHEMBL614076	IC50	5.3	5.1167	5000.0	3
Unchecked CHEMBL612545	IC50	5.05	4.84	9000.0	2
HL-60 CHEMBL383	IC50	4.88	4.88	13310.0	1
3T3-L1 CHEMBL614510	IC50	4.55	4.55	28000.0	1
HT-29 CHEMBL384	IC50	4.52	4.52	30000.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1400.0	nM	5.85	Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining	21354800
Broad substrate specificity ATP-binding cassette transporter ABCG2	IC50	=	1600.0	nM	5.8	Inhibition of BCRP expressed in MCF-7 MX cells using Hoechst 33342 staining	21354800
Monocyte	IC50	=	5000.0	nM	5.3	Inhibition of TNFalpha expression in LPS-stimulated human monocytes treated 30 m...	10096854
Monocyte	IC50	=	7300.0	nM	5.14	Inhibition of MIP1alpha expression in LPS-stimulated human monocytes treated 30 ...	10096854
Unchecked	IC50	=	9000.0	nM	5.05	Inhibition of P-gp expressed in A2780adr cells by calcein AM accumulation assay	21354800
Monocyte	IC50	=	12300.0	nM	4.91	Inhibition of IL10 expression in LPS-stimulated human monocytes treated 30 mins ...	10096854
HL-60	IC50	=	13310.0	nM	4.88	Antiproliferative activity against HL60 after 24 hrs	17391969
Unchecked	IC50	=	23300.0	nM	4.63	Inhibition of NF-kappaB activity in TNF-alpha stimulated human HEK-293/NF-kB-luc...	24467387
3T3-L1	IC50	=	28000.0	nM	4.55	Anticorpulence activity against mouse 3T3L1 cells assessed as inhibition of lipi...	19054677
HT-29	IC50	=	30000.0	nM	4.52	Anticancer activity against human HT-29 cells after 72 hrs by MTT assay	19054677
ATP-dependent translocase ABCB1	IC50	=	31000.0	nM	4.51	Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow ...	21354800

PubMed	DOI	Target Context	# Activities
10096854	10.1021/np980431j	Monocyte	15
1847431	10.1021/jm00106a039	Enterovirus C	3
9632366	10.1021/jm970842h	Tubulin	2
17391969	10.1016/j.bmc.2007.03.021	HL-60	2
24467387	10.1021/np400701k	Unchecked	2
11982408	10.1021/jf011382a	Phytophthora citrophthora	2
11982408	10.1021/jf011382a	Citrus	2
10096854	10.1021/np980431j	Phosphodiesterase 4	2
21354800	10.1016/j.bmc.2010.12.043	Broad substrate specificity ATP-binding cassette transporter ABCG2	2
21354800	10.1016/j.bmc.2010.12.043	Unchecked	2
21354800	10.1016/j.bmc.2010.12.043	A2780	1
24467387	10.1021/np400701k	HEK293	1
10734174	-	ATP-dependent translocase ABCB1	1
21354800	10.1016/j.bmc.2010.12.043	ATP-dependent translocase ABCB1	1
21354800	10.1016/j.bmc.2010.12.043	MCF7	1
19054677	10.1016/j.bmc.2008.11.039	3T3-L1	1
19054677	10.1016/j.bmc.2008.11.039	HT-29	1
17391969	10.1016/j.bmc.2007.03.021	NON-PROTEIN TARGET	1
9632366	10.1021/jm970842h	Panel NCI-60 (60 carcinoma cell lines)	1

Data from ChEMBL 36 via Core Engine