Compound Detail

CHEMBL272888

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Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL272888
Phase	Preclinical
Structure Type	MOL
InChI Key	YMZHRXONGJQIMG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

589.6

MW (Da)

5.80

ALogP

HBA

HBD

102.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase Lck CHEMBL258	IC50	9.22	9.22	0.6	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	9.05	9.05	0.9	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.7	8.7	2.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	IC50	8.52	8.52	3.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.52	8.52	3.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	8.3	8.3	5.0	1
Blood CHEMBL613416	IC50	8.15	7.145	7.0	2
Lymphocyte CHEMBL612599	IC50	7.96	7.96	11.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.62	7.62	24.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	7.4	7.4	40.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	5.37	5.37	4290.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	5.0	5.0	9950.0	1

Parameter	Value	Units	Species
AUC	419.0	ng.hr.mL-1	Rattus norvegicus
CL	17.33	mL.min-1.kg-1	Rattus norvegicus
Cmax	83.1	nM	Rattus norvegicus
F	22.0	%	Rattus norvegicus
Fu	4.0	nM	Mus musculus
T1/2	3.2	hr	Rattus norvegicus
Tmax	4.67	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase Lck	IC50	=	0.6	nM	9.22	Inhibition of Lck by HTRF assay	18321037
Tyrosine-protein kinase Lyn	IC50	=	0.9	nM	9.05	Inhibition of Lyn by HTRF assay	18321037
Tyrosine-protein kinase ABL1	IC50	=	2.0	nM	8.7	Inhibition of Abl by HTRF assay	18321037
Proto-oncogene tyrosine-protein kinase Src	IC50	=	3.0	nM	8.52	Inhibition of Src by HTRF assay	18321037
Tyrosine-protein kinase Fyn	IC50	=	3.0	nM	8.52	Inhibition of Fyn by HTRF assay	18321037
Mitogen-activated protein kinase 14	IC50	=	5.0	nM	8.3	Inhibition of p38alpha by HTRF assay	18321037
Blood	IC50	=	7.0	nM	8.15	Inhibition of anti-CD3-induced IL2 production in human whole blood by ELISA	18321037
Lymphocyte	IC50	=	11.0	nM	7.96	Inhibition of T cell activation in human peripheral blood lymphocytes by mixed l...	18321037
Vascular endothelial growth factor receptor 2	IC50	=	24.0	nM	7.62	Inhibition of KDR by HTRF assay	18321037
Macrophage colony-stimulating factor 1 receptor	IC50	=	40.0	nM	7.4	Inhibition of cFMS by HTRF assay	18321037
Blood	IC50	=	718.0	nM	6.14	Inhibition of LPS-induced TNFalpha production in human whole blood by ELISA	18321037
Mitogen-activated protein kinase 9	IC50	=	4290.0	nM	5.37	Inhibition of JNK2 by HTRF assay	18321037
Angiopoietin-1 receptor	IC50	=	9950.0	nM	5.0	Inhibition of Tie2 by HTRF assay	18321037

PubMed	DOI	Target Context	# Activities
18321037	10.1021/jm7010996	Unchecked	11
18321037	10.1021/jm7010996	Mus musculus	8
18321037	10.1021/jm7010996	Rattus norvegicus	7
18321037	10.1021/jm7010996	Plasma	4
18321037	10.1021/jm7010996	Blood	3
18321037	10.1021/jm7010996	Tyrosine-protein kinase Fyn	1
18321037	10.1021/jm7010996	Mitogen-activated protein kinase 14	1
18321037	10.1021/jm7010996	Macrophage colony-stimulating factor 1 receptor	1
18321037	10.1021/jm7010996	Tyrosine-protein kinase ITK/TSK	1
18321037	10.1021/jm7010996	High affinity nerve growth factor receptor	1
18321037	10.1021/jm7010996	Tyrosine-protein kinase SYK	1
18321037	10.1021/jm7010996	Mitogen-activated protein kinase 9	1
18321037	10.1021/jm7010996	Tyrosine-protein kinase ABL1	1
18321037	10.1021/jm7010996	Tyrosine-protein kinase Lyn	1
18321037	10.1021/jm7010996	Lymphocyte	1
18321037	10.1021/jm7010996	Proto-oncogene tyrosine-protein kinase Src	1
18321037	10.1021/jm7010996	Tyrosine-protein kinase Lck	1
18321037	10.1021/jm7010996	Jurkat	1
18321037	10.1021/jm7010996	Tyrosine-protein kinase JAK3	1
18321037	10.1021/jm7010996	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine