Compound Detail

CHEMBL2037039

BRUCEINE H

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ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037039
Name	BRUCEINE H
Phase	Preclinical
Structure Type	MOL
InChI Key	QXKKRGMRXXMDDP-JVDXBALSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.4

MW (Da)

-2.98

ALogP

HBA

HBD

174.0

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	6.48	6.48	330.0	1
HCT-8 CHEMBL613510	IC50	5.89	5.89	1300.0	1
BGC-823 CHEMBL614526	IC50	5.68	5.68	2100.0	1
HepG2 CHEMBL395	IC50	5.55	5.55	2800.0	1
A549 CHEMBL392	IC50	5.03	5.03	9300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	330.0	nM	6.48	Cytotoxicity against human SKOV3 cells by MTT assay	22506620
HCT-8	IC50	=	1300.0	nM	5.89	Cytotoxicity against human HCT8 cells by MTT assay	22506620
BGC-823	IC50	=	2100.0	nM	5.68	Cytotoxicity against human BGC823 cells by MTT assay	22506620
HepG2	IC50	=	2800.0	nM	5.55	Cytotoxicity against human HepG2 cells by MTT assay	22506620
A549	IC50	=	9300.0	nM	5.03	Cytotoxicity against human A549 cells by MTT assay	22506620

PubMed	DOI	Target Context	# Activities
22506620	10.1021/np200920c	HCT-8	1
22506620	10.1021/np200920c	HepG2	1
22506620	10.1021/np200920c	BGC-823	1
22506620	10.1021/np200920c	A549	1
22506620	10.1021/np200920c	SK-OV-3	1

Data from ChEMBL 36 via Core Engine