Compound Detail

CHEMBL3104854

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Cc1c(O)c(O)c(O)c2c1COC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3104854
Phase	Preclinical
Structure Type	MOL
InChI Key	IREYRQPUBOQACQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

196.2

MW (Da)

0.78

ALogP

HBA

HBD

87.0

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 15 meas. best 6.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.25	6.25	560.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	5.61	5.61	2460.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.45	5.45	3560.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	5.3	5.3	5020.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.22	5.22	5960.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	5.18	5.18	6550.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	5.12	5.12	7520.0	1
Aurora kinase B CHEMBL2185	IC50	5.06	5.06	8690.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.06	5.06	8630.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	5.0	5.0	10000.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	4.93	4.93	11800.0	1
Serine/threonine-protein kinase Nek6 CHEMBL4309	IC50	4.87	4.87	13600.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	IC50	4.73	4.73	18600.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	4.67	4.67	21300.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	4.63	4.63	23200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	560.0	nM	6.25	Inhibition of IGF1R (unknown origin)	24328302
Tyrosine-protein kinase receptor UFO	IC50	=	2460.0	nM	5.61	Inhibition of AXL (unknown origin)	24328302
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3560.0	nM	5.45	Inhibition of SRC (unknown origin)	24328302
ALK tyrosine kinase receptor	IC50	=	5020.0	nM	5.3	Inhibition of ALK (unknown origin)	24328302
Vascular endothelial growth factor receptor 2	IC50	=	5960.0	nM	5.22	Inhibition of VEGFR2 (unknown origin)	24328302
Serine/threonine-protein kinase Nek2	IC50	=	6550.0	nM	5.18	Inhibition of NEK2 (unknown origin)	24328302
Focal adhesion kinase 1	IC50	=	7520.0	nM	5.12	Inhibition of FAK (unknown origin)	24328302
Hepatocyte growth factor receptor	IC50	=	8630.0	nM	5.06	Inhibition of wild type MET (unknown origin)	24328302
Aurora kinase B	IC50	=	8690.0	nM	5.06	Inhibition of aurora-B (unknown origin)	24328302
NUAK family SNF1-like kinase 1	IC50	=	10000.0	nM	5.0	Inhibition of ARK5 (unknown origin)	24328302
Serine/threonine-protein kinase PLK1	IC50	=	11800.0	nM	4.93	Inhibition of PLK1 (unknown origin)	24328302
Serine/threonine-protein kinase Nek6	IC50	=	13600.0	nM	4.87	Inhibition of NEK6 (unknown origin)	24328302
Serine/threonine-protein kinase N1	IC50	=	18600.0	nM	4.73	Inhibition of PRK1 (unknown origin)	24328302
Serine/threonine-protein kinase pim-1	IC50	=	21300.0	nM	4.67	Inhibition of PIM1 (unknown origin)	24328302
RAC-alpha serine/threonine-protein kinase	IC50	=	23200.0	nM	4.63	Inhibition of AKT1 (unknown origin)	24328302

PubMed	DOI	Target Context	# Activities
24328302	10.1021/np4005745	Vascular endothelial growth factor receptor 2	1
24328302	10.1021/np4005745	Proto-oncogene tyrosine-protein kinase Src	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase N1	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase PLK1	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase pim-1	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase Nek6	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase Nek2	1
24328302	10.1021/np4005745	Hepatocyte growth factor receptor	1
24328302	10.1021/np4005745	Dual specificity mitogen-activated protein kinase kinase 1	1
24328302	10.1021/np4005745	Insulin-like growth factor 1 receptor	1
24328302	10.1021/np4005745	Focal adhesion kinase 1	1
24328302	10.1021/np4005745	Tyrosine-protein kinase receptor UFO	1
24328302	10.1021/np4005745	Aurora kinase B	1
24328302	10.1021/np4005745	NUAK family SNF1-like kinase 1	1
24328302	10.1021/np4005745	ALK tyrosine kinase receptor	1
24328302	10.1021/np4005745	RAC-alpha serine/threonine-protein kinase	1

Data from ChEMBL 36 via Core Engine