Compound Detail

CHEMBL184574

DEMETHYLBELLIDIFOLIN

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O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL184574
Name	DEMETHYLBELLIDIFOLIN
Phase	Preclinical
Structure Type	MOL
InChI Key	MPXAWSABMVLIBU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

260.2

MW (Da)

1.77

ALogP

HBA

HBD

111.1

PSA (Å²)

0.36

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	C13H8O6
MW	260.20
Aromatic Rings	3
Heavy Atoms	19
NP-Likeness	1.92

Activity Summary

IC50 12 meas. best 6.83

Kd 2 meas. best 7.53

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.53	7.53	29.7	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	7.22	7.22	60.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.83	6.83	146.3	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.7	6.7	200.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.62	6.62	238.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.58	6.58	266.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	6.57	6.57	268.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	5.77	5.77	1697.0	1
HT-22 CHEMBL614316	IC50	5.6	5.6	2500.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	5.57	5.57	2713.0	1
Maltase-glucoamylase CHEMBL2074	IC50	5.28	5.28	5200.0	2
Dual specificity protein kinase CLK3 CHEMBL4226	IC50	5.12	5.12	7530.0	1
Amine oxidase [flavin-containing] A CHEMBL1951	IC50	4.89	4.89	13000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	Kd	=	29.74	nM	7.53	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	60.02	nM	7.22	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Dual specificity protein kinase CLK4	IC50	=	146.3	nM	6.83	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	200.0	nM	6.7	Inhibition of CDK5/P25 using full length tau as substrate by colorimetric ELISA	21353545
Dual specificity protein kinase CLK1	IC50	=	238.8	nM	6.62	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	266.1	nM	6.58	Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated f...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	IC50	=	268.3	nM	6.57	Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated f...	36876904
Dual specificity protein kinase CLK2	IC50	=	1697.0	nM	5.77	Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for...	36876904
HT-22	IC50	=	2500.0	nM	5.6	Cytotoxicity against mouse HT-22 cells assessed as reduction in cell viability i...	36876904
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	2713.0	nM	5.57	Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated fo...	36876904
Maltase-glucoamylase	IC50	=	5300.0	nM	5.28	Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincu...	30282319
Maltase-glucoamylase	IC50	=	5200.0	nM	5.28	Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincu...	30282319
Dual specificity protein kinase CLK3	IC50	=	7530.0	nM	5.12	Inhibition of recombinant human CLK3 expressed in Sf9 insect cells incubated for...	36876904
Amine oxidase [flavin-containing] A	IC50	=	13000.0	nM	4.89	Concentration required to inhibit monoamine oxidase activity by 50%	15482934

Literature References

PubMed	DOI	Target Context	# Activities
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	3
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	3
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	3
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	3
30282319	10.1016/j.ejmech.2018.07.073	Maltase-glucoamylase	2
36876904	10.1021/acs.jmedchem.2c02068	Casein kinase I isoform epsilon	1
36876904	10.1021/acs.jmedchem.2c02068	HT-22	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK4	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK3	1
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK2	1
15482934	10.1016/j.bmcl.2004.08.066	Amine oxidase [flavin-containing] A	1
36876904	10.1021/acs.jmedchem.2c02068	Cyclin-dependent kinase 5/CDK5 activator 1	1
21353545	10.1016/j.bmcl.2011.01.140	Cyclin-dependent kinase 5/CDK5 activator 1	1
18336006	10.1021/np070690l	Amine oxidase [flavin-containing] B	1
18336006	10.1021/np070690l	Amine oxidase [flavin-containing] A	1
18336006	10.1021/np070690l	Acetylcholinesterase	1
18406151	10.1016/j.bmc.2008.03.069	Unchecked	1
18406151	10.1016/j.bmc.2008.03.069	U-251	1

Data from ChEMBL 36 via Core Engine