Compound Detail

CHEMBL260138

ALSTERPAULLONE 2

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N#CCCc1ccc2c(c1)-c1[nH]c3ccc([N+](=O)[O-])cc3c1CC(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260138
Name	ALSTERPAULLONE 2
Phase	Preclinical
Structure Type	MOL
InChI Key	UBLFSMURWWWWMH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

346.4

MW (Da)

3.69

ALogP

HBA

HBD

111.8

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.64

EC50 1 meas. best 6.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	9.64	7.626	0.2	5
Glycogen synthase kinase-3 beta CHEMBL262	IC50	9.1	8.05	0.8	2
Trypanosoma brucei CHEMBL612849	EC50	6.82	6.82	150.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.5	6.5	316.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	0.23	nM	9.64	Inhibition of Cdk1/cyclin B	18077363
Glycogen synthase kinase-3 beta	IC50	=	0.8	nM	9.1	Inhibition of GSK3-beta	18077363
Unchecked	IC50	=	30.0	nM	7.52	Selectivity for Cdk1/cyclinB over Cdk5/p25	18077363
Unchecked	IC50	=	31.62	nM	7.5	Inhibition Cdk2/cyclin A	18077363
Unchecked	IC50	=	100.0	nM	7.0	Inhibition of Cdk4/cyclin D1	18077363
Glycogen synthase kinase-3 beta	IC50	=	100.0	nM	7.0	Inhibition of GSK3-beta	18077363
Trypanosoma brucei	EC50	=	150.0	nM	6.82	Antitrypanosomal activity against blood stream form of Trypanosoma brucei 427 as...	18644955
Platelet-derived growth factor receptor beta	IC50	=	316.23	nM	6.5	Inhibition of PDGFRbeta	18077363
Proto-oncogene tyrosine-protein kinase Src	IC50	=	316.23	nM	6.5	Inhibition of Src	18077363
Unchecked	IC50	=	336.0	nM	6.47	Inhibition of Trypanosoma brucei recombinant MBP-fused GSK-3 short isoform expre...	18644955
Vascular endothelial growth factor receptor 2	IC50	=	1000.0	nM	6.0	Inhibition of VEGFR2	18077363
Vascular endothelial growth factor receptor 3	IC50	=	1000.0	nM	6.0	Inhibition of VEGFR3	18077363

PubMed	DOI	Target Context	# Activities
18077363	10.1073/pnas.0708800104	Unchecked	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
18077363	10.1073/pnas.0708800104	Glycogen synthase kinase-3 beta	3
23398362	10.1042/bj20121418	Tyrosine-protein kinase Fyn	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2
23398362	10.1042/bj20121418	Casein kinase I isoform delta	2
23398362	10.1042/bj20121418	Casein kinase I isoform gamma-3	2
23398362	10.1042/bj20121418	Cyclin-dependent kinase 2/cyclin A	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase ABL2	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase Nek7	2
23398362	10.1042/bj20121418	SRSF protein kinase 3	2
23398362	10.1042/bj20121418	Serine/threonine-protein kinase 4	2
23398362	10.1042/bj20121418	Dual specificity mitogen-activated protein kinase kinase 1	2

Data from ChEMBL 36 via Core Engine