Compound Detail

CHEMBL1835063

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NC(=O)c1cnc(N2CCC[C@H](N)C2)nc1Nc1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1835063
Phase	Preclinical
Structure Type	MOL
InChI Key	ASMLDRAEBPYENO-NSHDSACASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.4

MW (Da)

2.27

ALogP

HBA

HBD

110.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H19F3N6O
MW	380.37
Aromatic Rings	2
Heavy Atoms	27
NP-Likeness	-1.75

Activity Summary

IC50 15 meas. best 7.28

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	IC50	7.28	7.28	53.0	1
Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708	IC50	7.28	7.28	52.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	7.24	7.24	57.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.06	6.73	87.0	2
Receptor-interacting serine/threonine-protein kinase 4 CHEMBL6083	IC50	7.04	7.04	92.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.78	6.78	168.0	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	IC50	6.75	6.74	179.0	2
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	IC50	6.62	6.62	240.0	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	IC50	6.45	6.45	356.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.1	6.1	794.3	1
Mitogen-activated protein kinase; ERK1/ERK2 CHEMBL1907606	IC50	5.7	5.7	1995.3	1
Aurora kinase B CHEMBL2185	IC50	5.1	5.1	7943.3	1
Casein kinase II subunit alpha CHEMBL3629	IC50	5.04	5.04	9131.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	IC50	=	53.0	nM	7.28	Inhibition of human PIM1 using KKRNRTLTK as substrate in presence of [gamma-33P]...	32433887
Mitogen-activated protein kinase kinase kinase 11	IC50	=	52.0	nM	7.28	Inhibition of human MLK3 using myelin basic protein as substrate in presence of ...	32433887
Tyrosine-protein kinase Blk	IC50	=	57.0	nM	7.24	Inhibition of human BLK using poly[Glu:Tyr] (4:1) as substrate in presence of [g...	32433887
Tyrosine-protein kinase SYK	IC50	=	87.0	nM	7.06	Inhibition of human SYK using poly[Glu:Tyr] (4:1) as substrate in presence of [g...	32433887
Receptor-interacting serine/threonine-protein kinase 4	IC50	=	92.0	nM	7.04	Inhibition of human RIPK4 using histone H2A as substrate in presence of [gamma-3...	32433887
Macrophage colony-stimulating factor 1 receptor	IC50	=	168.0	nM	6.78	Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate in presence of ...	32433887
Calcium/calmodulin-dependent protein kinase type 1D	IC50	=	179.0	nM	6.75	Inhibition of human CAMK1D using KKALRRQETVDAL as substrate in presence of [gamm...	32433887
Calcium/calmodulin-dependent protein kinase type 1D	IC50	=	186.0	nM	6.73	Inhibition of recombinant human full-length His-tagged CAMK1D expressed in bacul...	32433887
Dual specificity mitogen-activated protein kinase kinase 5	IC50	=	240.0	nM	6.62	Inhibition of human MEK5 using ERK5 as substrate in presence of [gamma-33P]-ATP ...	32433887
Mitogen-activated protein kinase kinase kinase 7	IC50	=	356.0	nM	6.45	Inhibition of human TAK1 using casein as substrate in presence of [gamma-33P]-AT...	32433887
Tyrosine-protein kinase SYK	IC50	=	398.11	nM	6.4	Inhibition of human full-length recombinant 6His-SYK assessed as phosphorylation...	21903390
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	794.33	nM	6.1	Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide...	21903390
Mitogen-activated protein kinase; ERK1/ERK2	IC50	=	1995.26	nM	5.7	Inhibition of Erk1/2 phosphorylation expressed in ramos cells after 30 mins by M...	21903390
Aurora kinase B	IC50	=	7943.28	nM	5.1	Inhibition of human recombinant Flag-6His-Thr-tagged Aurora B assessed as phosph...	21903390
Casein kinase II subunit alpha	IC50	=	9131.0	nM	5.04	Inhibition of human CK2a using RRRDDDSDDD as substrate in presence of [gamma-33P...	32433887

Literature References

PubMed	DOI	Target Context	# Activities
32433887	10.1021/acs.jmedchem.9b01803	Calcium/calmodulin-dependent protein kinase type 1D	4
32433887	10.1021/acs.jmedchem.9b01803	Tyrosine-protein kinase SYK	3
32433887	10.1021/acs.jmedchem.9b01803	Casein kinase II subunit alpha	3
32433887	10.1021/acs.jmedchem.9b01803	Serine/threonine-protein kinase pim-1	3
32433887	10.1021/acs.jmedchem.9b01803	Tyrosine-protein kinase Blk	2
32433887	10.1021/acs.jmedchem.9b01803	Mitogen-activated protein kinase kinase kinase 11	2
32433887	10.1021/acs.jmedchem.9b01803	Macrophage colony-stimulating factor 1 receptor	2
32433887	10.1021/acs.jmedchem.9b01803	Dual specificity mitogen-activated protein kinase kinase 5	2
32433887	10.1021/acs.jmedchem.9b01803	Mitogen-activated protein kinase kinase kinase 7	2
32433887	10.1021/acs.jmedchem.9b01803	Receptor-interacting serine/threonine-protein kinase 4	2
32433887	10.1021/acs.jmedchem.9b01803	Serine/threonine-protein kinase DCLK1	1
32433887	10.1021/acs.jmedchem.9b01803	Tyrosine-protein kinase ABL1	1
32433887	10.1021/acs.jmedchem.9b01803	Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma	1
21903390	10.1016/j.bmcl.2011.07.082	Tyrosine-protein kinase SYK	1
32433887	10.1021/acs.jmedchem.9b01803	Calcium/calmodulin-dependent protein kinase type IV	1
32433887	10.1021/acs.jmedchem.9b01803	Glycogen synthase kinase-3 beta	1
32433887	10.1021/acs.jmedchem.9b01803	Death-associated protein kinase 3	1
21903390	10.1016/j.bmcl.2011.07.082	B cell	1
21903390	10.1016/j.bmcl.2011.07.082	Mitogen-activated protein kinase; ERK1/ERK2	1
21903390	10.1016/j.bmcl.2011.07.082	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine