Compound Detail

CHEMBL505637

BASTADIN 3

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O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N/O)C(=O)NCCc3ccc(O)c(Br)c3)cc(Br)c2O)c1)=N\O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL505637
Name	BASTADIN 3
Phase	Preclinical
Structure Type	MOL
InChI Key	XEGSWNKCRGYRFG-HEPSPIFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

942.2

MW (Da)

6.69

ALogP

HBA

HBD

204.3

PSA (Å²)

0.04

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	C34H30Br4N4O8
MW	942.25
Aromatic Rings	4
Heavy Atoms	50
NP-Likeness	0.35

Activity Summary

IC50 24 meas. best 7.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	IC50	7.0	7.0	100.0	1
Aurora kinase B CHEMBL2185	IC50	6.3	6.3	500.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.1	6.1	800.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.96	5.96	1100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.92	5.92	1200.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.89	5.89	1300.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	5.82	5.82	1500.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	5.8	5.8	1600.0	1
Mitogen-activated protein kinase kinase kinase 8 CHEMBL4899	IC50	5.8	5.8	1600.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	5.75	5.75	1800.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.72	5.72	1900.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.72	5.72	1900.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	5.68	5.68	2100.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	5.68	5.68	2100.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.64	5.64	2300.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.62	5.62	2400.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	5.57	5.57	2700.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	5.55	5.55	2800.0	1
Insulin receptor CHEMBL1981	IC50	5.54	5.54	2900.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	5.48	5.48	3300.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.47	5.47	3400.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.41	5.41	3900.0	1
Casein kinase II subunit alpha CHEMBL3629	IC50	5.39	5.39	4100.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	5.39	5.39	4100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	IC50	=	100.0	nM	7.0	Inhibition of aurora-A (unknown origin)	23249297
Aurora kinase B	IC50	=	500.0	nM	6.3	Inhibition of aurora-B (unknown origin)	23249297
Angiopoietin-1 receptor	IC50	=	800.0	nM	6.1	Inhibition of TIE2 (unknown origin)	23249297
Hepatocyte growth factor receptor	IC50	=	1100.0	nM	5.96	Inhibition of MET (unknown origin)	23249297
Vascular endothelial growth factor receptor 2	IC50	=	1200.0	nM	5.92	Inhibition of VEGFR2 (unknown origin)	23249297
Epidermal growth factor receptor	IC50	=	1300.0	nM	5.89	Inhibition of EGFR (unknown origin)	23249297
Cyclin-dependent kinase 4/cyclin D1	IC50	=	1500.0	nM	5.82	Inhibition of CDK4/cyclin-D1 (unknown origin)	23249297
Cyclin-dependent kinase 2/cyclin A	IC50	=	1600.0	nM	5.8	Inhibition of CDK2/cyclin-A (unknown origin)	23249297
Mitogen-activated protein kinase kinase kinase 8	IC50	=	1600.0	nM	5.8	Inhibition of COT (unknown origin)	23249297
NUAK family SNF1-like kinase 1	IC50	=	1800.0	nM	5.75	Inhibition of ARK5 (unknown origin)	23249297
RAC-alpha serine/threonine-protein kinase	IC50	=	1900.0	nM	5.72	Inhibition of AKT1 (unknown origin)	23249297
Proto-oncogene tyrosine-protein kinase Src	IC50	=	1900.0	nM	5.72	Inhibition of SRC (unknown origin)	23249297
Receptor tyrosine-protein kinase erbB-2	IC50	=	2100.0	nM	5.68	Inhibition of ERBB2 (unknown origin)	23249297
Focal adhesion kinase 1	IC50	=	2100.0	nM	5.68	Inhibition of FAK (unknown origin)	23249297
Insulin-like growth factor 1 receptor	IC50	=	2300.0	nM	5.64	Inhibition of IGF1R (unknown origin)	23249297
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2400.0	nM	5.62	Inhibition of FLT3 (unknown origin)	23249297
Serine/threonine-protein kinase B-raf	IC50	=	2700.0	nM	5.57	Inhibition of B-RAF V600E mutant (unknown origin)	23249297
Vascular endothelial growth factor receptor 3	IC50	=	2800.0	nM	5.55	Inhibition of VEGFR3 (unknown origin)	23249297
Insulin receptor	IC50	=	2900.0	nM	5.54	Inhibition of INSR (unknown origin)	23249297
Platelet-derived growth factor receptor beta	IC50	=	3300.0	nM	5.48	Inhibition of PDGFR-beta (unknown origin)	23249297

Literature References

PubMed	DOI	Target Context	# Activities
23249297	10.1021/np300764u	Serine/threonine-protein kinase B-raf	1
23249297	10.1021/np300764u	L5178Y	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	Casein kinase II subunit alpha	1
23249297	10.1021/np300764u	Cyclin-dependent kinase 4/cyclin D1	1
23249297	10.1021/np300764u	Cyclin-dependent kinase 2/cyclin A	1
8904842	10.1021/np960249n	Neisseria gonorrhoeae	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
23249297	10.1021/np300764u	RAC-alpha serine/threonine-protein kinase	1
20102170	10.1021/np9005986	HCT-116	1
8904842	10.1021/np960249n	Staphylococcus aureus	1
8904842	10.1021/np960249n	Enterococcus faecalis	1
8904842	10.1021/np960249n	Cryptococcus neoformans	1

Data from ChEMBL 36 via Core Engine