Compound Detail

CHEMBL3104855

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Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3104855
Phase	Preclinical
Structure Type	MOL
InChI Key	HTCVSLIHSFBUEL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

358.3

MW (Da)

2.87

ALogP

HBA

HBD

148.4

PSA (Å²)

0.35

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	C18H14O8
MW	358.30
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	1.54

Activity Summary

IC50 25 meas. best 6.82

Ki 2 meas. best 5.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	6.82	6.82	150.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	6.66	6.66	220.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.6	6.6	250.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.41	6.41	390.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.31	6.31	490.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	6.1	6.1	800.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.95	5.95	1120.0	1
Serine/threonine-protein kinase Nek6 CHEMBL4309	IC50	5.73	5.73	1850.0	1
Histone deacetylase 8 CHEMBL3192	IC50	5.68	5.68	2100.0	1
Unchecked CHEMBL612545	Ki	5.6	5.37	2500.0	2
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	5.42	5.42	3770.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	5.42	5.42	3780.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	5.39	5.39	4070.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	5.35	5.35	4440.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.2	5.2	6310.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.19	5.19	6500.0	1
Histone deacetylase 3 CHEMBL1829	IC50	5.16	5.16	6900.0	1
Aurora kinase B CHEMBL2185	IC50	5.14	5.14	7290.0	1
Polyamine deacetylase HDAC10 CHEMBL5103	IC50	5.09	5.09	8100.0	1
Histone deacetylase 1 CHEMBL325	IC50	5.06	5.06	8800.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	IC50	5.05	5.05	9000.0	1
Histone deacetylase 2 CHEMBL1937	IC50	5.04	5.04	9100.0	1
Histone deacetylase 11 CHEMBL3310	IC50	4.89	4.89	12900.0	1
Histone deacetylase CHEMBL2093865	IC50	4.85	4.85	14200.0	1
Human immunodeficiency virus 1 CHEMBL378	IC50	4.7	4.7	20200.0	1
Unchecked CHEMBL612545	IC50	4.48	4.48	33000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Insulin-like growth factor 1 receptor	IC50	=	150.0	nM	6.82	Inhibition of IGF1R (unknown origin)	24328302
Tyrosine-protein kinase receptor UFO	IC50	=	220.0	nM	6.66	Inhibition of AXL (unknown origin)	24328302
ALK tyrosine kinase receptor	IC50	=	250.0	nM	6.6	Inhibition of ALK (unknown origin)	24328302
Vascular endothelial growth factor receptor 2	IC50	=	390.0	nM	6.41	Inhibition of VEGFR2 (unknown origin)	24328302
Proto-oncogene tyrosine-protein kinase Src	IC50	=	490.0	nM	6.31	Inhibition of SRC (unknown origin)	24328302
Focal adhesion kinase 1	IC50	=	800.0	nM	6.1	Inhibition of FAK (unknown origin)	24328302
Hepatocyte growth factor receptor	IC50	=	1120.0	nM	5.95	Inhibition of wild type MET (unknown origin)	24328302
Serine/threonine-protein kinase Nek6	IC50	=	1850.0	nM	5.73	Inhibition of NEK6 (unknown origin)	24328302
Histone deacetylase 8	IC50	=	2100.0	nM	5.68	Inhibition of recombinant HDAC8 (unknown origin) using Fluor-de-Lys-HDAC8 as sub...	24328302
Unchecked	Ki	=	2500.0	nM	5.6	Competitive inhibition of human alpha-glucosidase expressed in Saccharomyces cer...	27933892
Serine/threonine-protein kinase Nek2	IC50	=	3780.0	nM	5.42	Inhibition of NEK2 (unknown origin)	24328302
NUAK family SNF1-like kinase 1	IC50	=	3770.0	nM	5.42	Inhibition of ARK5 (unknown origin)	24328302
RAC-alpha serine/threonine-protein kinase	IC50	=	4070.0	nM	5.39	Inhibition of AKT1 (unknown origin)	24328302
Serine/threonine-protein kinase pim-1	IC50	=	4440.0	nM	5.35	Inhibition of PIM1 (unknown origin)	24328302
Serine/threonine-protein kinase PLK1	IC50	=	6310.0	nM	5.2	Inhibition of PLK1 (unknown origin)	24328302
Histone deacetylase 6	IC50	=	6500.0	nM	5.19	Inhibition of recombinant HDAC6 (unknown origin) using Fluor-de-Lys-SIRT1 as sub...	24328302
Histone deacetylase 3	IC50	=	6900.0	nM	5.16	Inhibition of recombinant HDAC3 (unknown origin) using Fluor-de-Lys-SIRT1 as sub...	24328302
Aurora kinase B	IC50	=	7290.0	nM	5.14	Inhibition of aurora-B (unknown origin)	24328302
Unchecked	Ki	=	7200.0	nM	5.14	Non-competitive inhibition of human alpha-glucosidase expressed in Saccharomyces...	27933892
Polyamine deacetylase HDAC10	IC50	=	8100.0	nM	5.09	Inhibition of recombinant HDAC10 (unknown origin) using Fluor-de-Lys-SIRT1 as su...	24328302

Literature References

PubMed	DOI	Target Context	# Activities
27933892	10.1021/acs.jnatprod.6b00766	Unchecked	4
24328302	10.1021/np4005745	Histone deacetylase	2
29016131	10.1021/acs.jnatprod.6b00878	Human immunodeficiency virus 1	2
24328302	10.1021/np4005745	Vascular endothelial growth factor receptor 2	1
24328302	10.1021/np4005745	Unchecked	1
24328302	10.1021/np4005745	PBMC	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase Nek2	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase Nek6	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase pim-1	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase PLK1	1
24328302	10.1021/np4005745	Serine/threonine-protein kinase N1	1
24328302	10.1021/np4005745	Proto-oncogene tyrosine-protein kinase Src	1
24328302	10.1021/np4005745	NON-PROTEIN TARGET	1
24328302	10.1021/np4005745	Histone deacetylase 1	1
24328302	10.1021/np4005745	Histone deacetylase 2	1
24328302	10.1021/np4005745	Histone deacetylase 3	1
24328302	10.1021/np4005745	Histone deacetylase 8	1
24328302	10.1021/np4005745	Histone deacetylase 6	1
24328302	10.1021/np4005745	Polyamine deacetylase HDAC10	1
24328302	10.1021/np4005745	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine