Compound Detail

CHEMBL212964

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL212964
Phase	Preclinical
Structure Type	MOL
InChI Key	UTVABCSMEKUFLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.4

MW (Da)

5.92

ALogP

HBA

HBD

66.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	9.57	9.545	0.3	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	9.0	9.0	1.0	2
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	8.77	8.17	1.7	2
Angiopoietin-1 receptor CHEMBL4128	IC50	8.74	8.74	1.8	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.7	8.58	2.0	2
T-cell CHEMBL614309	IC50	8.52	8.0	3.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	IC50	7.8	7.8	16.0	1

Parameter	Value	Units	Species
AUC	819.0	ng.hr.mL-1	Rattus norvegicus
CL	27.35	mL.min-1.kg-1	Rattus norvegicus
CL	26.67	mL.min-1.kg-1	Rattus norvegicus
Cmax	171.84	nM	Rattus norvegicus
F	24.0	%	Rattus norvegicus
F	24.0	%	Rattus norvegicus
T1/2	2.3	hr	Rattus norvegicus
T1/2	2.3	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	0.27	nM	9.57	Inhibition of LCK	19764794
Tyrosine-protein kinase Lck	IC50	=	0.3	nM	9.52	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
Vascular endothelial growth factor receptor 2	IC50	=	1.0	nM	9.0	Inhibition of KDR	19764794
Serine/threonine-protein kinase B-raf	IC50	=	1.7	nM	8.77	Inhibition of recombinant Braf V600E mutant	19764794
Angiopoietin-1 receptor	IC50	=	1.8	nM	8.74	Inhibition of Tie2	19764794
Mitogen-activated protein kinase 14	IC50	=	2.0	nM	8.7	Inhibition of p38-alpha by HTRF kinase assay	16970394
T-cell	IC50	=	3.0	nM	8.52	Inhibition of human T cell proliferation by mixed lymphocyte reaction	16970394
Mitogen-activated protein kinase 14	IC50	=	3.5	nM	8.46	Inhibition of p38alpha	19764794
Tyrosine-protein kinase JAK3	IC50	=	16.0	nM	7.8	Inhibition of Jak3 by HTRF kinase assay	16970394
Serine/threonine-protein kinase B-raf	IC50	=	27.0	nM	7.57	Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphoryla...	19764794
T-cell	IC50	=	33.0	nM	7.48	Inhibition of anti CD3/CD28-induced IL2 secretion in human T cells	16970394

PubMed	DOI	Target Context	# Activities
16970394	10.1021/jm0605482	Rattus norvegicus	7
19764794	10.1021/jm901081g	Rattus norvegicus	4
16970394	10.1021/jm0605482	T-cell	2
16970394	10.1021/jm0605482	Homo sapiens	2
16970394	10.1021/jm0605482	Plasma	2
19764794	10.1021/jm901081g	Serine/threonine-protein kinase B-raf	2
16970394	10.1021/jm0605482	Tyrosine-protein kinase Lck	1
16970394	10.1021/jm0605482	Vascular endothelial growth factor receptor 2	1
16970394	10.1021/jm0605482	Mitogen-activated protein kinase 14	1
16970394	10.1021/jm0605482	Tyrosine-protein kinase JAK3	1
16970394	10.1021/jm0605482	No relevant target	1
16970394	10.1021/jm0605482	Mus musculus	1
19764794	10.1021/jm901081g	Angiopoietin-1 receptor	1
19764794	10.1021/jm901081g	Tyrosine-protein kinase Lck	1
19764794	10.1021/jm901081g	Vascular endothelial growth factor receptor 2	1
19764794	10.1021/jm901081g	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine