Compound Detail

CHEMBL5434183

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Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5434183
Phase	Preclinical
Structure Type	MOL
InChI Key	HVEXJKQESNIDLM-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

349.8

MW (Da)

4.32

ALogP

HBA

HBD

59.4

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 8 meas. best 8.68

IC50 2 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK8/Cyclin C CHEMBL3038474	IC50	9.4	9.4	0.4	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	8.68	8.68	2.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	8.66	8.66	2.2	1
MV4-11 CHEMBL613835	IC50	8.62	8.62	2.4	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	8.37	8.37	4.3	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.82	7.82	15.0	1
Serine/threonine-protein kinase LATS2 CHEMBL5907	Kd	7.75	7.75	18.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	7.43	7.43	37.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	7.17	7.17	68.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	6.48	6.48	330.0	1

Parameter	Value	Units	Species
CL	540.5	mL.min-1.kg-1	Mus musculus
CL	150.9	mL.min-1.kg-1	Rattus norvegicus
CL	23.1	mL.min-1.kg-1	Homo sapiens
CL	32.6	mL.min-1.kg-1	Mus musculus
F	63.7	%	Mus musculus
Vd	0.7	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK8/Cyclin C	IC50	=	0.4	nM	9.4	Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculoviru...	37029334
Dual specificity protein kinase CLK2	Kd	=	2.1	nM	8.68	Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by c...	37029334
Glycogen synthase kinase-3 beta	Kd	=	2.2	nM	8.66	Binding affinity to GSK3B (unknown origin) assessed as dissociation constant by ...	37029334
MV4-11	IC50	=	2.4	nM	8.62	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37029334
Glycogen synthase kinase-3 alpha	Kd	=	4.3	nM	8.37	Binding affinity to GSK3A (unknown origin) assessed as dissociation constant by ...	37029334
Dual specificity protein kinase CLK1	Kd	=	15.0	nM	7.82	Binding affinity to CLK1 (unknown origin) assessed as dissociation constant by c...	37029334
Serine/threonine-protein kinase LATS2	Kd	=	18.0	nM	7.75	Binding affinity to LATS2 (unknown origin) assessed as dissociation constant by ...	37029334
Casein kinase I isoform gamma-3	Kd	=	37.0	nM	7.43	Binding affinity to CSNK1G3 (unknown origin) assessed as dissociation constant b...	37029334
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	68.0	nM	7.17	Binding affinity to VPS34 (unknown origin) assessed as dissociation constant by ...	37029334
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	330.0	nM	6.48	Binding affinity to DYRK1B (unknown origin) assessed as dissociation constant by...	37029334

PubMed	DOI	Target Context	# Activities
37029334	10.1021/acs.jmedchem.2c01718	ADMET	6
37029334	10.1021/acs.jmedchem.2c01718	CDK8/Cyclin C	1
37029334	10.1021/acs.jmedchem.2c01718	MV4-11	1
37029334	10.1021/acs.jmedchem.2c01718	Dual specificity protein kinase CLK1	1
37029334	10.1021/acs.jmedchem.2c01718	Dual specificity protein kinase CLK2	1
37029334	10.1021/acs.jmedchem.2c01718	Casein kinase I isoform gamma-3	1
37029334	10.1021/acs.jmedchem.2c01718	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
37029334	10.1021/acs.jmedchem.2c01718	Glycogen synthase kinase-3 alpha	1
37029334	10.1021/acs.jmedchem.2c01718	Glycogen synthase kinase-3 beta	1
37029334	10.1021/acs.jmedchem.2c01718	Serine/threonine-protein kinase LATS2	1
37029334	10.1021/acs.jmedchem.2c01718	Phosphatidylinositol 3-kinase catalytic subunit type 3	1

Data from ChEMBL 36 via Core Engine