Compound Detail

CHEMBL215943

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Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL215943
Phase	Preclinical
Structure Type	MOL
InChI Key	DVRSTRMZTAPMKO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

535.6

MW (Da)

5.62

ALogP

HBA

HBD

79.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 9.7

EC50 2 meas. best 7.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	9.7	9.7	0.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.0	9.0	1.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.7	8.7	2.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.52	8.52	3.0	1
Mus musculus CHEMBL375	EC50	7.75	6.975	18.0	2
T-cell CHEMBL614309	IC50	7.68	7.6	21.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.14	7.14	72.0	1
Mitogen-activated protein kinase 10 CHEMBL2637	IC50	6.84	6.84	145.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.76	6.76	173.0	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	6.54	6.54	292.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.41	6.41	389.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	6.26	6.26	545.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	IC50	5.74	5.74	1830.0	1

Parameter	Value	Units	Species
AUC	668.0	ng.hr.mL-1	Rattus norvegicus
CL	48.02	mL.min-1.kg-1	Rattus norvegicus
Cmax	239.0	nM	Rattus norvegicus
F	38.0	%	Rattus norvegicus
T1/2	1.8	hr	Rattus norvegicus
Tmax	3.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	0.2	nM	9.7	Inhibition of Lck by HTRF kinase assay	16970394
Vascular endothelial growth factor receptor 2	IC50	=	1.0	nM	9.0	Inhibition of KDR by HTRF kinase assay	16970394
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2.0	nM	8.7	Inhibition of Src by HTRF kinase assay	16970394
Mitogen-activated protein kinase 14	IC50	=	3.0	nM	8.52	Inhibition of p38-alpha by HTRF kinase assay	16970394
Mus musculus	EC50	=	18.0	nM	7.75	Unbound plasma concentration in po dosed BALB/c mouse	16970394
T-cell	IC50	=	21.0	nM	7.68	Inhibition of anti CD3/CD28-induced IL2 secretion in human T cells	16970394
T-cell	IC50	=	30.0	nM	7.52	Inhibition of human T cell proliferation by mixed lymphocyte reaction	16970394
Tyrosine-protein kinase JAK3	IC50	=	72.0	nM	7.14	Inhibition of Jak3 by HTRF kinase assay	16970394
Mitogen-activated protein kinase 10	IC50	=	145.0	nM	6.84	Inhibition of JNK3 by HTRF kinase assay	16970394
Mitogen-activated protein kinase 9	IC50	=	173.0	nM	6.76	Inhibition of JNK2 by HTRF kinase assay	16970394
Tyrosine-protein kinase SYK	IC50	=	292.0	nM	6.54	Inhibition of Syk by HTRF kinase assay	16970394
Mitogen-activated protein kinase 8	IC50	=	389.0	nM	6.41	Inhibition of JNK1 by HTRF kinase assay	16970394
Tyrosine-protein kinase BTK	IC50	=	545.0	nM	6.26	Inhibition of Btk by HTRF kinase assay	16970394
Mus musculus	EC50	=	630.0	nM	6.2	Mean terminal plasma concentration in BALB/c mouse at 11 mg/kg, po after 2.5 hrs	16970394
Non-receptor tyrosine-protein kinase TYK2	IC50	=	1830.0	nM	5.74	Inhibition of Tyk2 by HTRF kinase assay	16970394

PubMed	DOI	Target Context	# Activities
16970394	10.1021/jm0605482	Rattus norvegicus	7
16970394	10.1021/jm0605482	Mus musculus	6
16970394	10.1021/jm0605482	T-cell	2
16970394	10.1021/jm0605482	Homo sapiens	2
16970394	10.1021/jm0605482	Plasma	2
16970394	10.1021/jm0605482	Tyrosine-protein kinase ZAP-70	1
16970394	10.1021/jm0605482	Tyrosine-protein kinase Lck	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	Tyrosine-protein kinase ITK/TSK	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	No relevant target	1
16970394	10.1021/jm0605482	Tyrosine-protein kinase JAK3	1
16970394	10.1021/jm0605482	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine