Compound Detail

CHEMBL5177284

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Cc1ccc(-c2cn([C@H]3CC[C@@H](N)CC3)c3ncnc(N)c23)c(F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5177284
Phase	Preclinical
Structure Type	MOL
InChI Key	DSKYHEJWWIBREA-BETUJISGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

339.4

MW (Da)

3.57

ALogP

HBA

HBD

82.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H22FN5
MW	339.42
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.73

Activity Summary

IC50 10 meas. best 9.52

Kd 5 meas. best 9.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	9.55	9.55	0.3	1
Receptor-interacting serine/threonine-protein kinase 1 CHEMBL5464	Kd	9.55	9.55	0.3	1
Unchecked CHEMBL612545	IC50	9.52	9.52	0.3	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	IC50	9.22	9.22	0.6	2
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	7.82	7.82	15.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.25	7.25	56.0	1
Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199	Kd	7.13	7.13	74.5	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	IC50	7.05	7.05	89.0	1
Dual serine/threonine and tyrosine protein kinase CHEMBL1908386	Kd	6.17	6.17	670.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.06	6.06	862.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	5.82	5.82	1509.0	1
Receptor-interacting serine/threonine-protein kinase 4 CHEMBL6083	Kd	5.64	5.64	2300.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.32	5.32	4785.0	1
ADMET CHEMBL612558	IC50	4.91	4.91	12330.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1002.81	ng.hr.mL-1	Mus musculus
AUC	150.88	ng.hr.mL-1	Mus musculus
CL	166.17	mL.min-1.kg-1	Mus musculus
CL	12.0	mL.min-1.g-1	Homo sapiens
CL	1129.67	mL.min-1.kg-1	Mus musculus
Cmax	2824.23	nM	Mus musculus
Cmax	200.55	nM	Mus musculus
F	15.05	%	Mus musculus
T1/2	2.0	hr	Homo sapiens
T1/2	3.9	hr	Mus musculus
T1/2	3.62	hr	Mus musculus
Vd	43.94	L.kg-1	Mus musculus
Vd	333.24	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-interacting serine/threonine-protein kinase 1	Kd	=	0.28	nM	9.55	Binding affinity to human RIPK1 in human Jurkat cells	35709396
Receptor-interacting serine/threonine-protein kinase 2	Kd	=	0.28	nM	9.55	Binding affinity to human RIPK2 in HEK293 cells	35709396
Unchecked	IC50	=	0.3	nM	9.52	Inhibition of LPS/MDP-stimulated TNFalpha production in C57BL/6J mouse BMDM cell...	35709396
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	0.6	nM	9.22	Inhibition of full length FLAG His-tagged RIPK2 (unknown origin) expressed in Ba...	37531744
Receptor-interacting serine/threonine-protein kinase 2	IC50	=	0.6	nM	9.22	Inhibition of RIPK2 (unknown origin)	37531744
Epithelial discoidin domain-containing receptor 1	IC50	=	15.0	nM	7.82	Inhibition of human DDR1 by kinase assay	35709396
Proto-oncogene tyrosine-protein kinase Src	IC50	=	56.0	nM	7.25	Inhibition of human c-SRC by kinase assay	35709396
Receptor-interacting serine/threonine-protein kinase 3	Kd	=	74.5	nM	7.13	Binding affinity to human RIPK3 in human Jurkat cells	35709396
Serine/threonine-protein kinase SIK1	IC50	=	89.0	nM	7.05	Inhibition of human SIK by kinase assay	35709396
Dual serine/threonine and tyrosine protein kinase	Kd	=	670.0	nM	6.17	Binding affinity to human RIPK5	35709396
Platelet-derived growth factor receptor beta	IC50	=	862.0	nM	6.06	Inhibition of human PDGFRbeta by kinase assay	35709396
Mast/stem cell growth factor receptor Kit	IC50	=	1509.0	nM	5.82	Inhibition of human KIT by kinase assay	35709396
Receptor-interacting serine/threonine-protein kinase 4	Kd	=	2300.0	nM	5.64	Binding affinity to human RIPK4	35709396
Receptor-type tyrosine-protein kinase FLT3	IC50	=	4785.0	nM	5.32	Inhibition of human FLT3 by kinase assay	35709396
ADMET	IC50	=	12330.0	nM	4.91	Toxicity in rat H9c2 cells assessed as inhibitory rate	35709396

Literature References

PubMed	DOI	Target Context	# Activities
35709396	10.1021/acs.jmedchem.2c00604	Unchecked	27
35709396	10.1021/acs.jmedchem.2c00604	ADMET	16
35709396	10.1021/acs.jmedchem.2c00604	Mus musculus	5
37531744	10.1016/j.ejmech.2023.115683	Receptor-interacting serine/threonine-protein kinase 2	2
35709396	10.1021/acs.jmedchem.2c00604	Receptor-interacting serine/threonine-protein kinase 1	2
35709396	10.1021/acs.jmedchem.2c00604	Epithelial discoidin domain-containing receptor 1	1
35709396	10.1021/acs.jmedchem.2c00604	Proto-oncogene tyrosine-protein kinase Src	1
35709396	10.1021/acs.jmedchem.2c00604	Serine/threonine-protein kinase SIK1	1
35709396	10.1021/acs.jmedchem.2c00604	Platelet-derived growth factor receptor beta	1
35709396	10.1021/acs.jmedchem.2c00604	Mast/stem cell growth factor receptor Kit	1
35709396	10.1021/acs.jmedchem.2c00604	Receptor-type tyrosine-protein kinase FLT3	1
35709396	10.1021/acs.jmedchem.2c00604	BMDM	1
35709396	10.1021/acs.jmedchem.2c00604	Receptor-interacting serine/threonine-protein kinase 2	1
35709396	10.1021/acs.jmedchem.2c00604	Receptor-interacting serine/threonine-protein kinase 3	1
35709396	10.1021/acs.jmedchem.2c00604	Receptor-interacting serine/threonine-protein kinase 4	1
35709396	10.1021/acs.jmedchem.2c00604	Dual serine/threonine and tyrosine protein kinase	1
35709396	10.1021/acs.jmedchem.2c00604	RAW264.7	1

Data from ChEMBL 36 via Core Engine