Compound Detail

CHEMBL469613

RUBROFUSARIN B

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COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL469613
Name	RUBROFUSARIN B
Phase	Preclinical
Structure Type	MOL
InChI Key	HFPQKJMLIONCGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

286.3

MW (Da)

2.98

ALogP

HBA

HBD

68.9

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Amaranthus hypochondriacus CHEMBL613799	IC50	4.89	4.89	13000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.8	4.8	15700.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	4.78	4.78	16800.0	1
Echinochloa crus-galli CHEMBL612343	IC50	4.06	4.06	87000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Amaranthus hypochondriacus	IC50	=	13000.0	nM	4.89	Phytotoxicity against Amaranthus hypochondriacus assessed as inhibition of radic...	10869195
NON-PROTEIN TARGET	IC50	=	15700.0	nM	4.8	Cytotoxicity against human SW1116 cells	16038560
Xanthine dehydrogenase/oxidase	IC50	=	16800.0	nM	4.78	Inhibition of xanthine oxidase	16038560
Echinochloa crus-galli	IC50	=	87000.0	nM	4.06	Phytotoxicity against Echinochloa crusgalli assessed as inhibition of radicle el...	10869195

PubMed	DOI	Target Context	# Activities
10869195	10.1021/np990534h	Calmodulin	4
31136174	10.1021/acs.jnatprod.9b00290	HepG2	3
10869195	10.1021/np990534h	Amaranthus hypochondriacus	1
10869195	10.1021/np990534h	Echinochloa crus-galli	1
16038560	10.1021/np050059p	Xanthine dehydrogenase/oxidase	1
16038560	10.1021/np050059p	NON-PROTEIN TARGET	1
26711143	10.1016/j.bmcl.2015.12.005	Human immunodeficiency virus 1	1
34156846	10.1021/acs.jnatprod.0c01262	A549	1

Data from ChEMBL 36 via Core Engine