Compound Detail

CHEMBL404613

DEOXYBOUVARDIN

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COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4O)C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL404613
Name	DEOXYBOUVARDIN
Phase	Preclinical
Structure Type	MOL
InChI Key	VXVGFMUNENQGFW-LZQLRFBTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

756.9

MW (Da)

1.54

ALogP

HBA

HBD

186.9

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 15 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16 CHEMBL381	IC50	9.0	9.0	1.0	1
U-251 CHEMBL615022	IC50	9.0	9.0	1.0	1
P388 CHEMBL389	IC50	8.45	8.45	3.5	1
MDA-MB-231 CHEMBL400	IC50	8.0	8.0	10.0	1
DU-145 CHEMBL613508	IC50	8.0	8.0	10.0	1
BGC-823 CHEMBL614526	IC50	8.0	8.0	10.0	1
Unchecked CHEMBL612545	IC50	7.52	7.52	30.0	1
HeLa CHEMBL399	IC50	7.4	7.4	40.0	1
PC-3 CHEMBL390	IC50	7.3	7.3	50.0	1
RAW264.7 CHEMBL612557	IC50	7.3	7.3	50.0	2
A549 CHEMBL392	IC50	7.22	7.22	60.0	1
Bel-7402 CHEMBL614279	IC50	7.1	7.1	80.0	1
SMMC-7721 CHEMBL613831	IC50	6.89	6.89	130.0	1
HepG2 CHEMBL395	IC50	6.85	6.85	140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U-251	IC50	=	1.0	nM	9.0	Cytotoxicity against human U251 after 48 hrs by SRB assay	21044847
B16	IC50	=	1.0	nM	9.0	Cytotoxicity against mouse B16 after 48 hrs by SRB assay	21044847
P388	IC50	=	3.548	nM	8.45	Cytotoxicity against mouse P388 cell	19303172
MDA-MB-231	IC50	=	10.0	nM	8.0	Cytotoxicity against human MDA-MB-231 after 48 hrs by SRB assay	21044847
DU-145	IC50	=	10.0	nM	8.0	Cytotoxicity against human DU145 after 48 hrs by SRB assay	21044847
BGC-823	IC50	=	10.0	nM	8.0	Cytotoxicity against human BGC823 after 48 hrs by SRB assay	21044847
Unchecked	IC50	=	30.0	nM	7.52	Inhibition of NF-kappaB activity in TNF-alpha-induced human HEK293 cells after 3...	21044847
HeLa	IC50	=	40.0	nM	7.4	Cytotoxicity against human HeLa after 48 hrs by SRB assay	21044847
PC-3	IC50	=	50.0	nM	7.3	Cytotoxicity against human PC3 after 48 hrs by SRB assay	21044847
RAW264.7	IC50	=	50.0	nM	7.3	Inhibition of LPS-induced NO production in mouse RAW264.7 cells after 18 hrs	21044847
RAW264.7	IC50	=	50.0	nM	7.3	Inhibition of NO production in Interferon gamma-stimulated mouse RAW264.7 cells ...	21044847
A549	IC50	=	60.0	nM	7.22	Cytotoxicity against human A549 after 48 hrs by SRB assay	21044847
Bel-7402	IC50	=	80.0	nM	7.1	Cytotoxicity against human Bel7402 after 48 hrs by SRB assay	21044847
SMMC-7721	IC50	=	130.0	nM	6.89	Cytotoxicity against human SMMC7721 after 48 hrs by SRB assay	21044847
HepG2	IC50	=	140.0	nM	6.85	Cytotoxicity against human HepG2 after 48 hrs by SRB assay	21044847

PubMed	DOI	Target Context	# Activities
21044847	10.1016/j.bmc.2010.10.019	RAW264.7	2
18078747	10.1016/j.bmcl.2007.11.030	P388	1
19303172	10.1016/j.ejmech.2009.02.005	P388	1
21044847	10.1016/j.bmc.2010.10.019	HepG2	1
21044847	10.1016/j.bmc.2010.10.019	Bel-7402	1
21044847	10.1016/j.bmc.2010.10.019	SMMC-7721	1
21044847	10.1016/j.bmc.2010.10.019	MDA-MB-231	1
21044847	10.1016/j.bmc.2010.10.019	DU-145	1
21044847	10.1016/j.bmc.2010.10.019	PC-3	1
21044847	10.1016/j.bmc.2010.10.019	A549	1
21044847	10.1016/j.bmc.2010.10.019	BGC-823	1
21044847	10.1016/j.bmc.2010.10.019	HeLa	1
21044847	10.1016/j.bmc.2010.10.019	U-251	1
21044847	10.1016/j.bmc.2010.10.019	B16	1
21044847	10.1016/j.bmc.2010.10.019	Unchecked	1

Data from ChEMBL 36 via Core Engine