Compound Detail

CHEMBL5416758

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Cc1n[nH]c2ccc(-c3nnc4n3[C@H](c3ccc(Cl)cc3)CC4)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5416758
Phase	Preclinical
Structure Type	MOL
InChI Key	RJTQBPCQZQSZFF-HNNXBMFYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.8

MW (Da)

3.71

ALogP

HBA

HBD

72.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 8 meas. best 7.7

IC50 2 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK8/Cyclin C CHEMBL3038474	IC50	9.05	9.05	0.9	1
MV4-11 CHEMBL613835	IC50	7.93	7.93	11.7	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	7.7	7.7	20.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	7.41	7.41	39.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	7.19	7.19	64.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.15	7.15	71.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	7.13	7.13	74.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	6.54	6.54	290.0	1
Serine/threonine-protein kinase LATS2 CHEMBL5907	Kd	6.34	6.34	460.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	5.89	5.89	1300.0	1

Parameter	Value	Units	Species
CL	338.6	mL.min-1.kg-1	Mus musculus
CL	269.8	mL.min-1.kg-1	Rattus norvegicus
CL	8.6	mL.min-1.kg-1	Homo sapiens
CL	2.1	mL.min-1.kg-1	Mus musculus
F	63.7	%	Mus musculus
Vd	0.4	L.kg-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK8/Cyclin C	IC50	=	0.9	nM	9.05	Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculoviru...	37029334
MV4-11	IC50	=	11.7	nM	7.93	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37029334
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	20.0	nM	7.7	Binding affinity to VPS34 (unknown origin) assessed as dissociation constant by ...	37029334
Glycogen synthase kinase-3 beta	Kd	=	39.0	nM	7.41	Binding affinity to GSK3B (unknown origin) assessed as dissociation constant by ...	37029334
Dual specificity protein kinase CLK2	Kd	=	64.0	nM	7.19	Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by c...	37029334
Dual specificity protein kinase CLK1	Kd	=	71.0	nM	7.15	Binding affinity to CLK1 (unknown origin) assessed as dissociation constant by c...	37029334
Glycogen synthase kinase-3 alpha	Kd	=	74.0	nM	7.13	Binding affinity to GSK3A (unknown origin) assessed as dissociation constant by ...	37029334
Casein kinase I isoform gamma-3	Kd	=	290.0	nM	6.54	Binding affinity to CSNK1G3 (unknown origin) assessed as dissociation constant b...	37029334
Serine/threonine-protein kinase LATS2	Kd	=	460.0	nM	6.34	Binding affinity to LATS2 (unknown origin) assessed as dissociation constant by ...	37029334
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	1300.0	nM	5.89	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