Compound Detail

CHEMBL298398

ANTHRAFLAVICACID

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O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL298398
Name	ANTHRAFLAVICACID
Phase	Preclinical
Structure Type	MOL
InChI Key	APAJFZPFBHMFQR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

240.2

MW (Da)

1.87

ALogP

HBA

HBD

74.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 5.96

Ki 4 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	Ki	6.51	6.51	310.0	1
Unchecked CHEMBL612545	Ki	6.5	6.025	320.0	2
Estrogen receptor beta CHEMBL242	Ki	6.16	6.16	690.0	1
Estrogen receptor CHEMBL206	IC50	5.96	5.96	1100.0	1
Estrogen receptor beta CHEMBL242	IC50	5.62	5.62	2400.0	1
UDP-glucuronosyltransferase 1A1 CHEMBL1287617	IC50	5.44	5.42	3600.0	2
Amine oxidase [flavin-containing] B CHEMBL2039	IC50	5.25	5.25	5620.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.94	4.94	11500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	Ki	=	310.0	nM	6.51	Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha	11459643
Unchecked	Ki	=	320.0	nM	6.5	Inhibition of His-tagged HSD17B13 (unknown origin) using estradiol as substrate ...	-
Estrogen receptor beta	Ki	=	690.0	nM	6.16	Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta	11459643
Estrogen receptor	IC50	=	1100.0	nM	5.96	Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha	11459643
Estrogen receptor beta	IC50	=	2400.0	nM	5.62	Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta	11459643
Unchecked	Ki	=	2810.0	nM	5.55	Inhibition of His-tagged HSD17B13 (unknown origin) using LTB3 as substrate incub...	-
UDP-glucuronosyltransferase 1A1	IC50	=	3600.0	nM	5.44	Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as red...	21030469
UDP-glucuronosyltransferase 1A1	IC50	=	4000.0	nM	5.4	Inhibition of human recombinant UGT1A1 expressed in HEK293 cells assessed as red...	21030469
Amine oxidase [flavin-containing] B	IC50	=	5620.0	nM	5.25	Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI inse...	34915314
Amine oxidase [flavin-containing] A	IC50	=	11500.0	nM	4.94	Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI inse...	34915314

PubMed	DOI	Target Context	# Activities
11459643	10.1016/s0960-894x(01)00318-3	Estrogen receptor	5
2558164	10.1021/np50065a012	Unchecked	4
2558164	10.1021/np50065a012	Raji	4
2213033	10.1021/np50069a014	NON-PROTEIN TARGET	3
11459643	10.1016/s0960-894x(01)00318-3	Estrogen receptor beta	2
21030469	10.1124/dmd.110.035030	UDP-glucuronosyltransferase 1A1	2
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A1	2
7494143	10.1021/np50123a005	Unchecked	2
17220400	10.1128/aac.00999-06	Streptococcus mutans	2
7494143	10.1021/np50123a005	PBMC	1
17768049	10.1016/j.bmcl.2007.07.058	Mus musculus	1
18556196	10.1016/j.bmcl.2008.05.109	Unchecked	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A10	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A3	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A4	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1-6	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A8	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 1A9	1
10836148	10.1146/annurev.pharmtox.40.1.581	UDP-glucuronosyltransferase 2A1	1
34915314	10.1016/j.bmc.2021.116558	Unchecked	1

Data from ChEMBL 36 via Core Engine