Compound Detail

CHEMBL360190

BASTADIN 7

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O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL360190
Name	BASTADIN 7
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDBNBLMYAGHTJD-HIHPLZGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

938.2

MW (Da)

7.94

ALogP

HBA

HBD

182.3

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C34H26Br4N4O8
MW	938.22
Aromatic Rings	4
Heavy Atoms	50
NP-Likeness	1.49

Activity Summary

IC50 25 meas. best 7.27

EC50 1 meas. best 5.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	7.27	7.27	54.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.89	5.89	1300.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.82	5.82	1500.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.77	5.77	1700.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.75	5.75	1800.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	5.72	5.72	1900.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.7	5.7	2000.0	1
Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687	IC50	5.64	5.64	2300.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	5.58	5.58	2600.0	1
Aurora kinase B CHEMBL2185	IC50	5.58	5.58	2600.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	5.55	5.55	2800.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.55	5.55	2800.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.54	5.54	2900.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	5.5	5.5	3200.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.5	5.5	3200.0	1
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	5.48	5.48	3300.0	1
Aurora kinase A CHEMBL4722	IC50	5.41	5.41	3900.0	1
Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903	IC50	5.4	5.4	4000.0	1
Insulin receptor CHEMBL1981	IC50	5.36	5.36	4400.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	5.36	5.36	4400.0	1
L5178Y CHEMBL614720	IC50	5.28	5.28	5300.0	1
Ryanodine receptor 1 CHEMBL1846	EC50	5.2	5.2	6300.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	5.14	5.14	7300.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.11	5.11	7700.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.99	4.99	10200.0	1
Unchecked CHEMBL612545	IC50	4.57	4.57	27000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	54.0	nM	7.27	Antiproliferative activity against bFGF-treated HUVEC	-
Vascular endothelial growth factor receptor 2	IC50	=	1300.0	nM	5.89	Inhibition of VEGFR2 (unknown origin)	23249297
Epidermal growth factor receptor	IC50	=	1500.0	nM	5.82	Inhibition of EGFR (unknown origin)	23249297
Insulin-like growth factor 1 receptor	IC50	=	1700.0	nM	5.77	Inhibition of IGF1R (unknown origin)	23249297
Angiopoietin-1 receptor	IC50	=	1800.0	nM	5.75	Inhibition of TIE2 (unknown origin)	23249297
Serine/threonine-protein kinase PLK4	IC50	=	1900.0	nM	5.72	Inhibition of SAK (unknown origin)	23249297
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2000.0	nM	5.7	Inhibition of SRC (unknown origin)	23249297
Polyunsaturated fatty acid lipoxygenase ALOX12	IC50	=	2300.0	nM	5.64	Inhibitory effect on human platelet 12-lipoxygenase	15267244
Aurora kinase B	IC50	=	2600.0	nM	5.58	Inhibition of aurora-B (unknown origin)	23249297
Cyclin-dependent kinase 4/cyclin D1	IC50	=	2600.0	nM	5.58	Inhibition of CDK4/cyclin-D1 (unknown origin)	23249297
Receptor tyrosine-protein kinase erbB-2	IC50	=	2800.0	nM	5.55	Inhibition of ERBB2 (unknown origin)	23249297
Hepatocyte growth factor receptor	IC50	=	2800.0	nM	5.55	Inhibition of MET (unknown origin)	23249297
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2900.0	nM	5.54	Inhibition of FLT3 (unknown origin)	23249297
NUAK family SNF1-like kinase 1	IC50	=	3200.0	nM	5.5	Inhibition of ARK5 (unknown origin)	23249297
Vascular endothelial growth factor receptor 3	IC50	=	3200.0	nM	5.5	Inhibition of VEGFR3 (unknown origin)	23249297
Mitogen-activated protein kinase kinase kinase 8	IC50	=	3300.0	nM	5.48	Inhibition of COT (unknown origin)	23249297
Aurora kinase A	IC50	=	3900.0	nM	5.41	Inhibition of aurora-A (unknown origin)	23249297
Polyunsaturated fatty acid lipoxygenase ALOX15	IC50	=	4000.0	nM	5.4	Inhibitory effect on human reticulocyte 15-lipoxygenase	15267244
Serine/threonine-protein kinase B-raf	IC50	=	4400.0	nM	5.36	Inhibition of B-RAF V600E mutant (unknown origin)	23249297
Insulin receptor	IC50	=	4400.0	nM	5.36	Inhibition of INSR (unknown origin)	23249297

Literature References

PubMed	DOI	Target Context	# Activities
23249297	10.1021/np300764u	Serine/threonine-protein kinase B-raf	1
26403929	10.1016/j.bmcl.2015.09.024	Unchecked	1
23249297	10.1021/np300764u	Insulin receptor	1
23249297	10.1021/np300764u	Focal adhesion kinase 1	1
23249297	10.1021/np300764u	Insulin-like growth factor 1 receptor	1
23249297	10.1021/np300764u	Receptor-type tyrosine-protein kinase FLT3	1
23249297	10.1021/np300764u	Receptor tyrosine-protein kinase erbB-2	1
23249297	10.1021/np300764u	Ephrin type-B receptor 4	1
23249297	10.1021/np300764u	Epidermal growth factor receptor	1
23249297	10.1021/np300764u	Mitogen-activated protein kinase kinase kinase 8	1
23249297	10.1021/np300764u	Cyclin-dependent kinase 4/cyclin D1	1
15267244	10.1021/jm049872s	No relevant target	1
23249297	10.1021/np300764u	Aurora kinase B	1
23249297	10.1021/np300764u	Aurora kinase A	1
23249297	10.1021/np300764u	NUAK family SNF1-like kinase 1	1
20102170	10.1021/np9005986	Trypanosoma brucei brucei	1
18851910	10.1016/j.bmcl.2008.09.080	Ryanodine receptor 1	1
18298075	10.1021/np070373e	HUVEC	1
15267244	10.1021/jm049872s	Unchecked	1
15267244	10.1021/jm049872s	Polyunsaturated fatty acid lipoxygenase ALOX15	1

Data from ChEMBL 36 via Core Engine