Compound Detail

CHEMBL28626

MORIN

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O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL28626
Name	MORIN
Phase	Preclinical
Structure Type	MOL
InChI Key	YXOLAZRVSSWPPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

302.2

MW (Da)

1.99

ALogP

HBA

HBD

131.4

PSA (Å²)

0.46

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	C15H10O7
MW	302.24
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	1.60

Activity Summary

IC50 64 meas. best 6.92

Ki 8 meas. best 5.7

EC50 5 meas. best 6.0

Kd 1 meas.

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.92	5.4	120.0	12
Unchecked CHEMBL612545	EC50	6.0	6.0	1000.0	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	5.88	5.415	1330.0	2
G-protein coupled receptor 35 CHEMBL1293267	IC50	5.8	5.8	1600.0	1
Death-associated protein kinase 1 CHEMBL2558	IC50	5.8	5.38	1600.0	2
Histone deacetylase 6 CHEMBL1865	IC50	5.79	5.79	1610.0	1
Solute carrier family 22 member 12 CHEMBL6120	IC50	5.7	5.7	2000.0	1
Solute carrier family 22 member 12 CHEMBL6120	Ki	5.7	5.47	2000.0	2
3-oxoacyl-acyl-carrier protein reductase CHEMBL4513	IC50	5.64	5.64	2300.0	1
Alpha-ketoglutarate-dependent dioxygenase FTO CHEMBL2331065	IC50	5.59	5.59	2580.0	1
DNA-3-methyladenine glycosylase CHEMBL3396943	IC50	5.58	5.58	2600.0	1
Estrogen receptor beta CHEMBL242	IC50	5.53	5.53	2927.2	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.53	5.53	2988.3	1
Protein E6 CHEMBL2010633	IC50	5.4	5.4	4000.0	1
Receptor-type tyrosine-protein phosphatase S CHEMBL2396508	IC50	5.37	5.37	4300.0	1
Enoyl-acyl-carrier protein reductase CHEMBL4150	IC50	5.3	5.3	5000.0	1
GroEL/GroES CHEMBL4106139	IC50	5.28	5.175	5200.0	2
Histone-lysine N-methyltransferase SETD7 CHEMBL5523	IC50	5.22	5.22	6020.0	1
Monocarboxylate transporter 1 CHEMBL4360	IC50	5.21	5.21	6210.0	1
RNA demethylase ALKBH5 CHEMBL3621037	IC50	5.15	5.15	7130.0	1
Amyloid-beta precursor protein CHEMBL2487	IC50	5.13	4.9067	7400.0	3
Islet amyloid polypeptide CHEMBL1914266	IC50	5.11	5.11	7800.0	1
Tyrosine-protein kinase Yes CHEMBL2073	Ki	5.1	5.1	7900.0	1
Fatty acid synthase CHEMBL4512	IC50	5.1	5.1	8000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.04	5.04	9100.0	1
Low molecular weight phosphotyrosine protein phosphatase CHEMBL1075054	IC50	5.0	5.0	10000.0	1
Casein kinase 2 CHEMBL3988629	IC50	5.0	5.0	10000.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.0	5.0	10000.0	1
Casein kinase II CHEMBL2095191	IC50	5.0	5.0	10000.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	5.0	4.8	10100.0	2
HSP60/HSP10 CHEMBL4106131	IC50	4.96	4.96	11000.0	1
Beta-secretase 1 CHEMBL4822	IC50	4.91	4.785	12300.0	2
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	4.9	4.9	12600.0	1
Adenosine receptor A1 CHEMBL318	Ki	4.86	4.86	13800.0	1
Plasmodium falciparum CHEMBL364	IC50	4.79	4.79	16100.0	1
Adenosine A2 receptor CHEMBL2094117	Ki	4.76	4.76	17300.0	1
Solute carrier family 22 member 12 CHEMBL1075239	IC50	4.75	4.75	18000.0	1
Sortase A CHEMBL5362	IC50	4.72	4.5025	19000.0	4
Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393	IC50	4.68	4.495	21000.0	2
Sortase A CHEMBL4523939	IC50	4.57	4.57	27200.0	2
Tyrosine-protein kinase SYK CHEMBL2599	IC50	4.55	4.55	28000.0	1
Lactoylglutathione lyase CHEMBL2424	Ki	4.52	4.52	30199.5	1
ADMET CHEMBL612558	Ki	4.51	4.51	30900.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	4.5	4.31	31700.0	2
Adenosine receptor A3 CHEMBL256	Ki	4.47	4.47	34000.0	1
Thiosulfate sulfurtransferase CHEMBL4295835	IC50	4.24	4.24	57000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	120.0	nM	6.92	Inhibition of rat liver mitochondrial ATPase assessed per mg of protein	2959755
Unchecked	IC50	=	240.0	nM	6.62	Inhibition of beta amyloid (1 to 40) fibril formation by thioflavin T staining-b...	19931462
Unchecked	IC50	=	430.0	nM	6.37	Inhibition of beef heart mitochondrial NADH oxidase assessed per mg of protein	2959755
Unchecked	IC50	=	670.0	nM	6.17	Inhibition of beta amyloid (1 to 42) fibril formation by thioflavin T staining-b...	19931462
Unchecked	IC50	=	730.0	nM	6.14	Inhibition of beef heart mitochondrial succinoxidase assessed per mg of protein	2959755
Unchecked	EC50	=	1000.0	nM	6.0	Protective activity against IAPP-induced toxicity in rat BRIN-B11 cells assessed...	33600175
G-protein coupled receptor 35	EC50	=	1330.0	nM	5.88	Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic...	24900447
G-protein coupled receptor 35	IC50	=	1600.0	nM	5.8	Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of...	24900447
Death-associated protein kinase 1	IC50	=	1600.0	nM	5.8	Displacement of ANS from DAPK1 catalytic domain (1 to 285) (unknown origin) afte...	26322379
Histone deacetylase 6	IC50	=	1610.0	nM	5.79	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Solute carrier family 22 member 12	Ki	=	2000.0	nM	5.7	Inhibition of URAT1(unknown origin)	37625387
Solute carrier family 22 member 12	IC50	=	2000.0	nM	5.7	Inhibition of human URAT1-mediated urate uptake in HEK293 cells	17325024
3-oxoacyl-acyl-carrier protein reductase	IC50	=	2300.0	nM	5.64	Inhibition of FabG	16722653
Unchecked	IC50	=	2300.0	nM	5.64	Inhibition of duck liver FASN	21726077
Alpha-ketoglutarate-dependent dioxygenase FTO	IC50	=	2580.0	nM	5.59	Inhibition of FTO (unknown origin) demethylation activity using m6A7-Broccoli RN...	34792334
DNA-3-methyladenine glycosylase	IC50	=	2600.0	nM	5.58	Inhibition of human AAG using HXO2/Loop01 oligonucleotide as substrate incubated...	32327352
Estrogen receptor beta	IC50	=	2927.18	nM	5.53	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	2988.26	nM	5.53	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Protein E6	IC50	=	4000.0	nM	5.4	Inhibition of GST-tagged Human papillomavirus 16 protein E6 interaction with His...	22300659
Receptor-type tyrosine-protein phosphatase S	IC50	=	4300.0	nM	5.37	Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nit...	26602279

Literature References

PubMed	DOI	Target Context	# Activities
26719209	10.1016/j.bmc.2015.12.021	Amyloid-beta precursor protein	8
19931462	10.1016/j.bmc.2009.10.063	Unchecked	7
2959755	10.1021/np50051a014	Unchecked	6
24900447	10.1021/ml2003058	G-protein coupled receptor 35	6
9287415	10.1021/np960581z	L929	5
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	4
32088124	10.1016/j.bmc.2020.115372	Histone-lysine N-methyltransferase SETD7	4
3069957	10.1021/np50060a006	Salmonella typhimurium	3
26719209	10.1016/j.bmc.2015.12.021	No relevant target	3
19944611	10.1016/j.bmc.2009.11.015	No relevant target	3
17325024	10.1124/dmd.106.012187	Solute carrier family 22 member 12	3
1378087	10.1021/np50080a005	Unchecked	3
21726077	10.1021/jm2005805	Unchecked	2
21988196	10.1021/jm200607g	Low molecular weight phosphotyrosine protein phosphatase	2
26227773	10.1016/j.bmcl.2015.07.017	Pancreatic triacylglycerol lipase	2
12532374	10.1002/jps.10283	Multidrug resistance-associated protein 1	2
23961916	10.1021/jm400954h	Tubulin	2
26322379	10.1021/acs.jmedchem.5b00893	Death-associated protein kinase 1	2
22257213	10.1021/jm201271b	Tyrosine-protein kinase SYK	2

Data from ChEMBL 36 via Core Engine