Compound Detail

CHEMBL4450810

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COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5cccc(-c6ccccc6)c5)c4F)nn3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4450810
Phase	Preclinical
Structure Type	MOL
InChI Key	QRDCOOSKIFYKIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

559.6

MW (Da)

4.96

ALogP

HBA

HBD

127.7

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 9 meas. best 8.1

IC50 3 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	IC50	8.4	8.23	4.0	2
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	8.1	8.1	8.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.82	7.82	15.0	1
LIM domain kinase 1 CHEMBL3836	Kd	7.64	7.64	23.0	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	7.24	7.24	57.0	1
LIM domain kinase 2 CHEMBL5932	Kd	7.2	7.2	63.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.81	6.81	156.0	1
Tyrosine-protein kinase Lck CHEMBL258	Kd	6.8	6.8	160.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Kd	6.72	6.72	190.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.28	6.28	530.0	1

Parameter	Value	Units	Species
AUC	71790.9	ng.hr.mL-1	Rattus norvegicus
AUC	71572.6	ng.hr.mL-1	Rattus norvegicus
AUC	27866.1	ng.hr.mL-1	Rattus norvegicus
AUC	27424.4	ng.hr.mL-1	Rattus norvegicus
CL	1531.67	mL.min-1.kg-1	Rattus norvegicus
Cmax	29255.13	nM	Rattus norvegicus
Cmax	61030.1	nM	Rattus norvegicus
F	65.3	%	Rattus norvegicus
T1/2	1.7	hr	Rattus norvegicus
T1/2	1.6	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 20	IC50	=	4.0	nM	8.4	Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed ...	31244114
Mitogen-activated protein kinase kinase kinase 20	Kd	=	8.0	nM	8.1	Binding affinity to human ZAK	31244114
Mitogen-activated protein kinase kinase kinase 20	Kd	=	8.0	nM	8.1	Binding affinity to ATP-binding site of human ZAK expressed in Escherichia coli ...	31244114
Mitogen-activated protein kinase kinase kinase 20	IC50	=	8.8	nM	8.06	Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubat...	37220641
Tyrosine-protein kinase ABL1	Kd	=	15.0	nM	7.82	Binding affinity to human ABL1	31244114
LIM domain kinase 1	Kd	=	23.0	nM	7.64	Binding affinity to human LIMK1	31244114
Receptor-interacting serine/threonine-protein kinase 2	Kd	=	57.0	nM	7.24	Binding affinity to human RIPK2	31244114
LIM domain kinase 2	Kd	=	63.0	nM	7.2	Binding affinity to human LIMK2	31244114
Tyrosine-protein kinase ABL1	IC50	=	156.0	nM	6.81	Inhibition of human ABL1	31244114
Tyrosine-protein kinase Lck	Kd	=	160.0	nM	6.8	Binding affinity to human LCK	31244114
Tyrosine-protein kinase Blk	Kd	=	190.0	nM	6.72	Binding affinity to human BLK	31244114
Receptor-type tyrosine-protein kinase FLT3	Kd	=	530.0	nM	6.28	Binding affinity to human FLT3 F691L mutant	31244114

PubMed	DOI	Target Context	# Activities
31244114	10.1021/acs.jmedchem.9b00664	Mitogen-activated protein kinase kinase kinase 20	15
31244114	10.1021/acs.jmedchem.9b00664	Rattus norvegicus	14
31244114	10.1021/acs.jmedchem.9b00664	ADMET	10
31244114	10.1021/acs.jmedchem.9b00664	Unchecked	8
31244114	10.1021/acs.jmedchem.9b00664	Tyrosine-protein kinase ABL1	3
31244114	10.1021/acs.jmedchem.9b00664	Receptor-interacting serine/threonine-protein kinase 2	2
31244114	10.1021/acs.jmedchem.9b00664	Tyrosine-protein kinase Blk	2
31244114	10.1021/acs.jmedchem.9b00664	Receptor-type tyrosine-protein kinase FLT3	2
31244114	10.1021/acs.jmedchem.9b00664	Tyrosine-protein kinase Lck	2
31244114	10.1021/acs.jmedchem.9b00664	LIM domain kinase 1	2
31244114	10.1021/acs.jmedchem.9b00664	LIM domain kinase 2	2
37220641	10.1021/acs.jmedchem.3c00088	Mitogen-activated protein kinase kinase kinase 20	2
31244114	10.1021/acs.jmedchem.9b00664	Serine/threonine-protein kinase B-raf	1
37220641	10.1021/acs.jmedchem.3c00088	Serine/threonine-protein kinase B-raf	1

Data from ChEMBL 36 via Core Engine