Compound Detail

CHEMBL5396725

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Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5396725
Phase	Preclinical
Structure Type	MOL
InChI Key	IXRCZLGBPPMVSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

371.4

MW (Da)

4.51

ALogP

HBA

HBD

59.4

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16F3N5
MW	371.37
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.84

Activity Summary

Kd 8 meas. best 7.17

IC50 6 meas. best 9.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK8/Cyclin C CHEMBL3038474	IC50	9.15	9.15	0.7	1
Cyclin-dependent kinase 19 CHEMBL6002	IC50	8.7	8.7	2.0	1
MV4-11 CHEMBL613835	IC50	7.93	7.93	11.8	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	7.17	7.17	68.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	7.05	7.05	89.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Kd	6.68	6.68	210.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Kd	6.62	6.62	240.0	1
Serine/threonine-protein kinase LATS2 CHEMBL5907	Kd	6.6	6.6	250.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Kd	6.07	6.07	860.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Kd	5.57	5.57	2700.0	1
Phosphatidylinositol 3-kinase catalytic subunit type 3 CHEMBL1075165	Kd	5.38	5.38	4200.0	1
Cytochrome P450 2C9 CHEMBL3397	IC50	4.94	4.94	11400.0	1
Cytochrome P450 2C19 CHEMBL3622	IC50	4.51	4.51	30800.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.36	4.36	44200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	148.5	mL.min-1.kg-1	Mus musculus
CL	29.9	mL.min-1.kg-1	Rattus norvegicus
CL	8.6	mL.min-1.kg-1	Homo sapiens
CL	1.3	mL.min-1.kg-1	Mus musculus
CL	14.9	mL.min-1.kg-1	Rattus norvegicus
CL	2.2	mL.min-1.kg-1	Canis lupus familiaris
F	87.4	%	Mus musculus
F	97.7	%	Rattus norvegicus
F	101.8	%	Canis lupus familiaris
T1/2	3.8	hr	Mus musculus
T1/2	3.9	hr	Rattus norvegicus
T1/2	4.6	hr	Canis lupus familiaris
Vd	0.4	L.kg-1	Mus musculus
Vd	1.2	L.kg-1	Rattus norvegicus
Vd	0.5	L.kg-1	Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK8/Cyclin C	IC50	=	0.7	nM	9.15	Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculoviru...	37029334
Cyclin-dependent kinase 19	IC50	=	2.0	nM	8.7	Inhibition of CDK19 (unknown origin)	37029334
MV4-11	IC50	=	11.8	nM	7.93	Antiproliferative activity against human MV4-11 cells assessed as inhibition of ...	37029334
Dual specificity protein kinase CLK2	Kd	=	68.0	nM	7.17	Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by c...	37029334
Dual specificity protein kinase CLK1	Kd	=	89.0	nM	7.05	Binding affinity to CLK1 (unknown origin) assessed as dissociation constant by c...	37029334
Glycogen synthase kinase-3 beta	Kd	=	210.0	nM	6.68	Binding affinity to GSK3B (unknown origin) assessed as dissociation constant by ...	37029334
Glycogen synthase kinase-3 alpha	Kd	=	240.0	nM	6.62	Binding affinity to GSK3A (unknown origin) assessed as dissociation constant by ...	37029334
Serine/threonine-protein kinase LATS2	Kd	=	250.0	nM	6.6	Binding affinity to LATS2 (unknown origin) assessed as dissociation constant by ...	37029334
Casein kinase I isoform gamma-3	Kd	=	860.0	nM	6.07	Binding affinity to CSNK1G3 (unknown origin) assessed as dissociation constant b...	37029334
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Kd	=	2700.0	nM	5.57	Binding affinity to DYRK1B (unknown origin) assessed as dissociation constant by...	37029334
Phosphatidylinositol 3-kinase catalytic subunit type 3	Kd	=	4200.0	nM	5.38	Binding affinity to VPS34 (unknown origin) assessed as dissociation constant by ...	37029334
Cytochrome P450 2C9	IC50	=	11400.0	nM	4.94	Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate ass...	37029334
Cytochrome P450 2C19	IC50	=	30800.0	nM	4.51	Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate...	37029334
Cytochrome P450 2D6	IC50	=	44200.0	nM	4.36	Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra...	37029334

Literature References

PubMed	DOI	Target Context	# Activities
37029334	10.1021/acs.jmedchem.2c01718	ADMET	18
37029334	10.1021/acs.jmedchem.2c01718	MV4-11	6
37029334	10.1021/acs.jmedchem.2c01718	Unchecked	2
37029334	10.1021/acs.jmedchem.2c01718	Signal transducer and activator of transcription 1-alpha/beta	1
37029334	10.1021/acs.jmedchem.2c01718	CDK8/Cyclin C	1
37029334	10.1021/acs.jmedchem.2c01718	MC-38	1
37029334	10.1021/acs.jmedchem.2c01718	Cytochrome P450 2D6	1
37029334	10.1021/acs.jmedchem.2c01718	Cytochrome P450 2C19	1
37029334	10.1021/acs.jmedchem.2c01718	Cytochrome P450 2C9	1
37029334	10.1021/acs.jmedchem.2c01718	Cytochrome P450 1A2	1
37029334	10.1021/acs.jmedchem.2c01718	Cytochrome P450 3A4	1
37029334	10.1021/acs.jmedchem.2c01718	HEK293	1
37029334	10.1021/acs.jmedchem.2c01718	Dual specificity protein kinase CLK1	1
37029334	10.1021/acs.jmedchem.2c01718	Cyclin-dependent kinase 19	1
37029334	10.1021/acs.jmedchem.2c01718	Phosphatidylinositol 3-kinase catalytic subunit type 3	1
37029334	10.1021/acs.jmedchem.2c01718	Serine/threonine-protein kinase LATS2	1
37029334	10.1021/acs.jmedchem.2c01718	Glycogen synthase kinase-3 beta	1
37029334	10.1021/acs.jmedchem.2c01718	Glycogen synthase kinase-3 alpha	1
37029334	10.1021/acs.jmedchem.2c01718	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	1
37029334	10.1021/acs.jmedchem.2c01718	Casein kinase I isoform gamma-3	1

Data from ChEMBL 36 via Core Engine