Compound Detail

CHEMBL2380834

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O=C(Nc1ccc(Nc2ccnc3[nH]c(=O)c4ccccc4c23)cc1)c1ccc(F)cc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2380834
Phase	Preclinical
Structure Type	MOL
InChI Key	XISIJMIPHPQCQQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.4

MW (Da)

6.23

ALogP

HBA

HBD

86.9

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase A CHEMBL4722	IC50	9.52	9.52	0.3	1
Aurora kinase B CHEMBL2185	IC50	9.4	8.34	0.4	2
LIM domain kinase 1 CHEMBL3836	IC50	7.75	7.75	18.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	6.79	6.79	161.0	1
MIA PaCa-2 CHEMBL614725	IC50	6.77	6.77	170.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	6.24	6.24	575.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.15	6.15	706.0	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.06	6.06	867.0	1
Tyrosine-protein kinase ABL2 CHEMBL4014	IC50	6.06	6.06	863.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	6.02	6.02	959.0	1

Parameter	Value	Units	Species
AUC	1442.0	ng.hr.mL-1	Mus musculus
AUC	4188.0	ng.hr.mL-1	Mus musculus
CL	19.67	mL.min-1.kg-1	Mus musculus
Cmax	651.87	nM	Mus musculus
Cmax	7980.83	nM	Mus musculus
F	41.0	%	Mus musculus
T1/2	2.74	hr	Mus musculus
T1/2	1.36	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase A	IC50	=	0.3	nM	9.52	Inhibition of aurora-A (unknown origin)	23570792
Aurora kinase B	IC50	=	0.4	nM	9.4	Inhibition of aurora-B (unknown origin)	23570792
LIM domain kinase 1	IC50	=	18.0	nM	7.75	Inhibition of LIMK1 (unknown origin)	23570792
Aurora kinase B	IC50	=	52.0	nM	7.28	Inhibition of aurora-B in human MIAPaCa2 cells assessed as reduction of phosphor...	23570792
Serine/threonine-protein kinase Chk2	IC50	=	161.0	nM	6.79	Inhibition of CHK2 (unknown origin)	23570792
MIA PaCa-2	IC50	=	170.0	nM	6.77	Antiproliferative activity against human MIAPaCa2 cells	23570792
Macrophage colony-stimulating factor 1 receptor	IC50	=	575.0	nM	6.24	Inhibition of Fms (unknown origin)	23570792
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	706.0	nM	6.15	Inhibition of Ret (unknown origin)	23570792
Tyrosine-protein kinase ABL2	IC50	=	863.0	nM	6.06	Inhibition of Arg (unknown origin)	23570792
Vascular endothelial growth factor receptor 3	IC50	=	867.0	nM	6.06	Inhibition of Flt4 (unknown origin)	23570792
Tyrosine-protein kinase Blk	IC50	=	959.0	nM	6.02	Inhibition of Blk (unknown origin)	23570792

PubMed	DOI	Target Context	# Activities
23570792	10.1016/j.bmcl.2013.03.008	Mus musculus	10
23570792	10.1016/j.bmcl.2013.03.008	MIA PaCa-2	2
23570792	10.1016/j.bmcl.2013.03.008	Aurora kinase B	2
23570792	10.1016/j.bmcl.2013.03.008	Tyrosine-protein kinase Blk	1
23570792	10.1016/j.bmcl.2013.03.008	Tyrosine-protein kinase ABL2	1
23570792	10.1016/j.bmcl.2013.03.008	Macrophage colony-stimulating factor 1 receptor	1
23570792	10.1016/j.bmcl.2013.03.008	Vascular endothelial growth factor receptor 3	1
23570792	10.1016/j.bmcl.2013.03.008	Serine/threonine-protein kinase Chk2	1
23570792	10.1016/j.bmcl.2013.03.008	LIM domain kinase 1	1
23570792	10.1016/j.bmcl.2013.03.008	Proto-oncogene tyrosine-protein kinase receptor Ret	1
23570792	10.1016/j.bmcl.2013.03.008	Aurora kinase A	1

Data from ChEMBL 36 via Core Engine