Compound Detail

CHEMBL485053

LEUCETTAMINE B

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CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485053
Name	LEUCETTAMINE B
Phase	Preclinical
Structure Type	MOL
InChI Key	PKEDBIGNILOTHW-YWEYNIOJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

245.2

MW (Da)

0.54

ALogP

HBA

HBD

77.2

PSA (Å²)

0.73

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	C12H11N3O3
MW	245.24
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	-0.04

Activity Summary

IC50 42 meas. best 7.18

Kd 2 meas. best 7.43

Ki 1 meas. best 4.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.43	7.43	36.9	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	7.18	6.81	66.0	3
Dual specificity protein kinase CLK4 CHEMBL1075283	IC50	6.92	6.87	120.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.66	6.104	220.0	5
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	6.56	6.56	273.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	IC50	6.4	6.4	396.2	2
Dual specificity tyrosine-phosphorylation-regulated kinase 2 CHEMBL4376	IC50	6.37	5.802	430.0	5
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.19	6.19	646.1	2
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.14	5.72	720.0	3
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.05	5.88	900.0	3
Dual specificity protein kinase CLK2 CHEMBL1075281	IC50	6.03	5.855	940.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	IC50	5.89	5.59	1300.0	4
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	IC50	5.8	5.595	1600.0	2
Dual specificity protein kinase CLK3 CHEMBL1075282	IC50	5.75	5.3867	1800.0	3
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.54	5.42	2900.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	IC50	5.2	5.2	6374.0	2
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	5.11	5.11	7700.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	4.82	4.82	15000.0	1
Leukotriene B4 receptor 1 CHEMBL3911	Ki	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK1	Kd	=	36.89	nM	7.43	Binding affinity to human CLK1 assessed as equilibrium dissociation constant mea...	36876904
Dual specificity protein kinase CLK1	IC50	=	66.0	nM	7.18	Inhibition of mouse recombinant GST-tagged CLK1 expressed in Escherichia coli us...	22998443
Dual specificity protein kinase CLK4	IC50	=	120.0	nM	6.92	Inhibition of GST-fused mouse recombinant CLK4 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK1	IC50	=	140.0	nM	6.85	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	34928152
Dual specificity protein kinase CLK4	IC50	=	150.0	nM	6.82	Inhibition of mouse recombinant GST-tagged CLK4 expressed in Escherichia coli us...	22998443
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	220.0	nM	6.66	Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli u...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	273.32	nM	6.56	Binding affinity to human DYRK1A assessed as equilibrium dissociation constant m...	36876904
Dual specificity protein kinase CLK1	IC50	=	400.0	nM	6.4	Inhibition of mouse recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21615147
Dual specificity protein kinase CLK4	IC50	=	396.2	nM	6.4	Inhibition of recombinant human CLK4 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK4	IC50	=	396.2	nM	6.4	Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity tyrosine-phosphorylation-regulated kinase 2	IC50	=	430.0	nM	6.37	Inhibition of GST-fused human recombinant DYRK2 expressed in Escherichia coli us...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	600.0	nM	6.22	Inhibition of human recombinant full length GST-tagged DYRK1A expressed in Esche...	22998443
Dual specificity protein kinase CLK1	IC50	=	646.1	nM	6.19	Inhibition of recombinant human CLK1 expressed in Sf9 insect cells incubated for...	36876904
Dual specificity protein kinase CLK1	IC50	=	646.1	nM	6.19	Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP...	38051674
Dual specificity protein kinase CLK2	IC50	=	720.0	nM	6.14	Inhibition of human CLK2	34519506
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	900.0	nM	6.05	Inhibition of rat DYRK1A isolated from brain using KKISGRLSPIMTEQ as substrate a...	22998443
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	920.0	nM	6.04	Inhibition of rat recombinant C-terminal truncated GST-tagged DYRK1A expressed i...	22998443
Dual specificity protein kinase CLK2	IC50	=	940.0	nM	6.03	Inhibition of mouse recombinant GST-fused CLK2 expressed in Escherichia coli usi...	34928152
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	950.0	nM	6.02	Inhibition of human recombinant C-terminal truncated GST-tagged DYRK1A expressed...	22998443
Dual specificity tyrosine-phosphorylation-regulated kinase 3	IC50	=	1300.0	nM	5.89	Inhibition of GST-fused human recombinant DYRK3 expressed in Escherichia coli us...	34928152

Literature References

PubMed	DOI	Target Context	# Activities
22998443	10.1021/jm301034u	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	5
22998443	10.1021/jm301034u	Unchecked	4
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	3
36876904	10.1021/acs.jmedchem.2c02068	Unchecked	3
36876904	10.1021/acs.jmedchem.2c02068	Glycogen synthase kinase-3 beta	3
36876904	10.1021/acs.jmedchem.2c02068	Dual specificity protein kinase CLK1	3
34928152	10.1021/acs.jmedchem.1c01141	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	2
22998443	10.1021/jm301034u	Dual specificity protein kinase CLK4	2
34928152	10.1021/acs.jmedchem.1c01141	Cannabinoid receptor 1	2
22998443	10.1021/jm301034u	Dual specificity protein kinase CLK1	2
34928152	10.1021/acs.jmedchem.1c01141	Unchecked	2
22998443	10.1021/jm301034u	Dual specificity tyrosine-phosphorylation-regulated kinase 2	2
22998443	10.1021/jm301034u	Dual specificity protein kinase CLK3	2
22998443	10.1021/jm301034u	Dual specificity protein kinase CLK2	2
22998443	10.1021/jm301034u	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	2
21615147	10.1021/jm200274d	Unchecked	1
21615147	10.1021/jm200274d	Dual specificity protein kinase CLK3	1
21615147	10.1021/jm200274d	Dual specificity tyrosine-phosphorylation-regulated kinase 2	1
21615147	10.1021/jm200274d	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
38051674	10.1021/acs.jmedchem.3c01888	Glycogen synthase kinase-3	1

Data from ChEMBL 36 via Core Engine