Compound Detail

CHEMBL386661

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CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4OC4CCN(C)CC4)ccc3C)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL386661
Phase	Preclinical
Structure Type	MOL
InChI Key	DGUSFVFTIHATAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

549.6

MW (Da)

6.39

ALogP

HBA

HBD

79.4

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 9.3

EC50 1 meas. best 5.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	9.3	9.3	0.5	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.05	8.05	9.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.77	7.77	17.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.77	7.77	17.0	1
T-cell CHEMBL614309	IC50	7.44	7.025	36.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	6.06	6.06	868.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	5.96	5.96	1110.0	1
Mus musculus CHEMBL375	EC50	5.85	5.85	1400.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	5.56	5.56	2730.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	5.48	5.48	3330.0	1

Parameter	Value	Units	Species
AUC	1369.0	ng.hr.mL-1	Rattus norvegicus
CL	13.95	mL.min-1.kg-1	Rattus norvegicus
Cmax	220.16	nM	Rattus norvegicus
F	55.0	%	Rattus norvegicus
T1/2	6.5	hr	Rattus norvegicus
Tmax	6.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	0.5	nM	9.3	Inhibition of Lck by HTRF kinase assay	16970394
Mitogen-activated protein kinase 14	IC50	=	9.0	nM	8.05	Inhibition of p38-alpha by HTRF kinase assay	16970394
Vascular endothelial growth factor receptor 2	IC50	=	17.0	nM	7.77	Inhibition of KDR by HTRF kinase assay	16970394
Proto-oncogene tyrosine-protein kinase Src	IC50	=	17.0	nM	7.77	Inhibition of Src by HTRF kinase assay	16970394
T-cell	IC50	=	36.0	nM	7.44	Inhibition of anti CD3/CD28-induced IL2 secretion in human T cells	16970394
T-cell	IC50	=	243.0	nM	6.61	Inhibition of human T cell proliferation by mixed lymphocyte reaction	16970394
Tyrosine-protein kinase JAK3	IC50	=	868.0	nM	6.06	Inhibition of Jak3 by HTRF kinase assay	16970394
Tyrosine-protein kinase SYK	IC50	=	1110.0	nM	5.96	Inhibition of Syk by HTRF kinase assay	16970394
Mus musculus	EC50	=	1400.0	nM	5.85	Mean terminal plasma concentration in BALB/c mouse at 22 mg/kg, po after 2.5 hrs	16970394
Non-receptor tyrosine-protein kinase TYK2	IC50	=	2730.0	nM	5.56	Inhibition of Tyk2 by HTRF kinase assay	16970394
Tyrosine-protein kinase BTK	IC50	=	3330.0	nM	5.48	Inhibition of Btk by HTRF kinase assay	16970394

PubMed	DOI	Target Context	# Activities
16970394	10.1021/jm0605482	Rattus norvegicus	7
16970394	10.1021/jm0605482	Mus musculus	4
16970394	10.1021/jm0605482	T-cell	2
16970394	10.1021/jm0605482	Homo sapiens	2
16970394	10.1021/jm0605482	Tyrosine-protein kinase ITK/TSK	1
16970394	10.1021/jm0605482	Aurora kinase B	1
16970394	10.1021/jm0605482	Aurora kinase A	1
16970394	10.1021/jm0605482	Mitogen-activated protein kinase 10	1
16970394	10.1021/jm0605482	Mitogen-activated protein kinase 9	1
16970394	10.1021/jm0605482	Mitogen-activated protein kinase 8	1
16970394	10.1021/jm0605482	Serine/threonine-protein kinase PAK 2	1
16970394	10.1021/jm0605482	Ribosomal protein S6 kinase alpha-5	1
16970394	10.1021/jm0605482	Cyclin-dependent kinase 5	1
16970394	10.1021/jm0605482	Tyrosine-protein kinase BTK	1
16970394	10.1021/jm0605482	Non-receptor tyrosine-protein kinase TYK2	1
16970394	10.1021/jm0605482	Tyrosine-protein kinase SYK	1
16970394	10.1021/jm0605482	Proto-oncogene tyrosine-protein kinase Src	1
16970394	10.1021/jm0605482	Tyrosine-protein kinase JAK3	1
16970394	10.1021/jm0605482	Mitogen-activated protein kinase 14	1
16970394	10.1021/jm0605482	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine