Compound Detail

CHEMBL454440

ANOMALIN A

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Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454440
Name	ANOMALIN A
Phase	Preclinical
Structure Type	MOL
InChI Key	YPBXGIBBOZOVPM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

274.2

MW (Da)

2.08

ALogP

HBA

HBD

111.1

PSA (Å²)

0.37

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	C14H10O6
MW	274.23
Aromatic Rings	3
Heavy Atoms	20
NP-Likeness	1.79

Activity Summary

IC50 18 meas. best 6.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	6.52	6.52	300.0	1
L5178Y CHEMBL614720	IC50	6.4	6.4	400.0	1
Aurora kinase B CHEMBL2185	IC50	6.3	6.3	500.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.1	6.1	800.0	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	5.96	5.96	1100.0	1
HUVEC CHEMBL613979	IC50	5.75	5.75	1800.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	5.36	5.36	4400.0	1
A2780 CHEMBL614004	IC50	5.36	4.97	4340.0	2
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	5.18	5.18	6600.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	5.07	5.07	8600.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	5.06	5.06	8800.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.89	4.89	12900.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	4.82	4.82	15200.0	1
NUAK family SNF1-like kinase 1 CHEMBL5784	IC50	4.81	4.81	15600.0	1
Serine/threonine-protein kinase N1 CHEMBL3384	IC50	4.34	4.34	45300.0	1
Serine/threonine-protein kinase Nek6 CHEMBL4309	IC50	4.17	4.17	67800.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	IC50	4.08	4.08	83900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	300.0	nM	6.52	Inhibition of recombinant PIM1 assessed as 33Pi incorporation after 60 mins by s...	21741249
L5178Y	IC50	=	400.0	nM	6.4	Antiproliferative activity against mouse L5178Y cells after 24 hrs by MTT assay	21741249
Aurora kinase B	IC50	=	500.0	nM	6.3	Inhibition of recombinant Aurora-b assessed as 33Pi incorporation after 60 mins ...	21741249
Vascular endothelial growth factor receptor 2	IC50	=	800.0	nM	6.1	Inhibition of recombinant VEGF-R2 assessed as 33Pi incorporation after 60 mins b...	21741249
ALK tyrosine kinase receptor	IC50	=	1100.0	nM	5.96	Inhibition of recombinant ALK assessed as 33Pi incorporation after 60 mins by sc...	21741249
HUVEC	IC50	=	1800.0	nM	5.75	Inhibition of VEGF-A induced HUVEC cell sprouting after 24 hrs by angiogenesis a...	21741249
A2780	IC50	=	4340.0	nM	5.36	Antiproliferative activity against human A2780 cells after 24 hrs by MTT assay	21741249
Hepatocyte growth factor receptor	IC50	=	4400.0	nM	5.36	Inhibition of wild type MET assessed as 33Pi incorporation after 60 mins by scin...	21741249
Tyrosine-protein kinase receptor UFO	IC50	=	6600.0	nM	5.18	Inhibition of recombinant AXL assessed as 33Pi incorporation after 60 mins by sc...	21741249
Insulin-like growth factor 1 receptor	IC50	=	8600.0	nM	5.07	Inhibition of recombinant IGF1-R assessed as 33Pi incorporation after 60 mins by...	21741249
Serine/threonine-protein kinase PLK1	IC50	=	8800.0	nM	5.06	Inhibition of recombinant PLK1 assessed as 33Pi incorporation after 60 mins by s...	21741249
Proto-oncogene tyrosine-protein kinase Src	IC50	=	12900.0	nM	4.89	Inhibition of recombinant SRC assessed as 33Pi incorporation after 60 mins by sc...	21741249
Focal adhesion kinase 1	IC50	=	15200.0	nM	4.82	Inhibition of recombinant FAK assessed as 33Pi incorporation after 60 mins by sc...	21741249
NUAK family SNF1-like kinase 1	IC50	=	15600.0	nM	4.81	Inhibition of recombinant ARK5 assessed as 33Pi incorporation after 60 mins by s...	21741249
A2780	IC50	=	26000.0	nM	4.58	Antiproliferative activity against human cisplatin resistant A2780 cells after 2...	21741249
Serine/threonine-protein kinase N1	IC50	=	45300.0	nM	4.34	Inhibition of recombinant PRK1 assessed as 33Pi incorporation after 60 mins by s...	21741249
Serine/threonine-protein kinase Nek6	IC50	=	67800.0	nM	4.17	Inhibition of recombinant NEK6 assessed as 33Pi incorporation after 60 mins by s...	21741249
Serine/threonine-protein kinase Nek2	IC50	=	83900.0	nM	4.08	Inhibition of recombinant NEK2 assessed as 33Pi incorporation after 60 mins by s...	21741249

Literature References

PubMed	DOI	Target Context	# Activities
12762814	10.1021/np020518b	Radical scavenging activity	4
21741249	10.1016/j.bmc.2011.06.013	A2780	2
12762814	10.1021/np020518b	NON-PROTEIN TARGET	2
21741249	10.1016/j.bmc.2011.06.013	ALK tyrosine kinase receptor	1
21741249	10.1016/j.bmc.2011.06.013	HUVEC	1
21741249	10.1016/j.bmc.2011.06.013	Hepatocyte growth factor receptor	1
21741249	10.1016/j.bmc.2011.06.013	Dual specificity mitogen-activated protein kinase kinase 1	1
21741249	10.1016/j.bmc.2011.06.013	Insulin-like growth factor 1 receptor	1
21741249	10.1016/j.bmc.2011.06.013	Focal adhesion kinase 1	1
21741249	10.1016/j.bmc.2011.06.013	Tyrosine-protein kinase receptor UFO	1
21741249	10.1016/j.bmc.2011.06.013	Aurora kinase B	1
21741249	10.1016/j.bmc.2011.06.013	NUAK family SNF1-like kinase 1	1
12762814	10.1021/np020518b	Human immunodeficiency virus type 1 reverse transcriptase	1
21741249	10.1016/j.bmc.2011.06.013	RAC-alpha serine/threonine-protein kinase	1
12762814	10.1021/np020518b	Tyrosine-protein kinase Lck	1
21741249	10.1016/j.bmc.2011.06.013	K562	1
21741249	10.1016/j.bmc.2011.06.013	L5178Y	1
12762814	10.1021/np020518b	[Chlorella] fusca	1
12762814	10.1021/np020518b	Microbotryum violaceum	1
12762814	10.1021/np020518b	Priestia megaterium	1

Data from ChEMBL 36 via Core Engine