Compound Detail

CHEMBL4446681

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CN(CCc1ccc(-c2ccccc2)cc1)Cc1cn(C)c2ccc(C(=O)Nc3ccc(F)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4446681
Phase	Preclinical
Structure Type	MOL
InChI Key	XYNOVGMRAYSMEO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

491.6

MW (Da)

6.91

ALogP

HBA

HBD

37.3

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H30FN3O
MW	491.61
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.37

Activity Summary

IC50 41 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase haspin CHEMBL1075163	IC50	8.22	8.22	6.0	1
HeLa CHEMBL399	IC50	6.48	6.48	330.0	1
MCF7 CHEMBL387	IC50	5.67	5.67	2160.0	1
Jurkat CHEMBL397	IC50	5.57	5.57	2700.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	5.2	5.2	6300.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	IC50	5.2	5.2	6300.0	1
IEC-6 CHEMBL4296440	IC50	5.19	5.19	6430.0	1
SRSF protein kinase 1 CHEMBL4375	IC50	5.11	5.11	7800.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	5.1	5.1	7900.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.06	5.06	8800.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.0	5.0	10000.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	4.96	4.96	11000.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	4.96	4.96	11000.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	4.96	4.96	11000.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	4.89	4.89	13000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	4.89	4.89	13000.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	4.8	4.8	16000.0	1
PC-3 CHEMBL390	IC50	4.77	4.77	16860.0	1
Mitogen-activated protein kinase kinase kinase 10 CHEMBL2873	IC50	4.75	4.75	18000.0	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	IC50	4.68	4.68	21000.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	4.64	4.64	23000.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	4.62	4.62	24000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.51	4.51	31000.0	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	4.46	4.46	35000.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	4.37	4.37	43000.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	4.32	4.32	48000.0	1
Mitogen-activated protein kinase 15 CHEMBL5198	IC50	4.21	4.21	61000.0	1
Hepatocyte growth factor receptor CHEMBL3717	IC50	4.21	4.21	61000.0	1
Mitogen-activated protein kinase 3 CHEMBL3385	IC50	4.19	4.19	65000.0	1
Mitogen-activated protein kinase kinase kinase 1 CHEMBL3956	IC50	4.18	4.18	66000.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	4.18	4.18	66000.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	4.16	4.16	69000.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	IC50	4.13	4.13	74000.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	4.1	4.1	79000.0	1
Wee1-like protein kinase CHEMBL5491	IC50	4.1	4.1	79000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.09	4.09	81000.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	4.06	4.06	88000.0	1
Unchecked CHEMBL612545	IC50	4.06	4.06	88000.0	1
Mitogen-activated protein kinase 7 CHEMBL5332	IC50	4.05	4.05	90000.0	1
Casein kinase II subunit alpha' CHEMBL4070	IC50	4.0	4.0	99000.0	1
Mitogen-activated protein kinase kinase kinase 9 CHEMBL2872	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase haspin	IC50	=	6.0	nM	8.22	Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-h...	39038808
HeLa	IC50	=	330.0	nM	6.48	Antiproliferative activity against human HeLa cells assessed as decrease in cell...	30763817
MCF7	IC50	=	2160.0	nM	5.67	Antiproliferative activity against human MCF7 cells assessed as decrease in cell...	30763817
Jurkat	IC50	=	2700.0	nM	5.57	Antiproliferative activity against human Jurkat T cells assessed as decrease in ...	30763817
BDNF/NT-3 growth factors receptor	IC50	=	6300.0	nM	5.2	Inhibition of recombinant human N-terminal GST-His6-fused TRKB C-terminal domain...	30763817
Fibroblast growth factor receptor 3	IC50	=	6300.0	nM	5.2	Inhibition of recombinant human wild-type N-terminal GST-His6-fused FGFR3 C-term...	30763817
IEC-6	IC50	=	6430.0	nM	5.19	Cytotoxicity against rat IEC-6 cells assessed as reduction in cell viability mea...	30763817
SRSF protein kinase 1	IC50	=	7800.0	nM	5.11	Inhibition of recombinant human full-length N-terminal GST-His6-fused SRPK1 (M1 ...	30763817
Receptor tyrosine-protein kinase erbB-4	IC50	=	7900.0	nM	5.1	Inhibition of recombinant human N-terminal GST-His6-fused ERBB4 C-terminal domai...	30763817
Proto-oncogene tyrosine-protein kinase Src	IC50	=	8800.0	nM	5.06	Inhibition of recombinant human full-length N-terminal GST-His6-fused SRC (M1 to...	30763817
Epidermal growth factor receptor	IC50	=	10000.0	nM	5.0	Inhibition of recombinant human wild-type N-terminal GST-His6-fused EGFR C-termi...	30763817
3-phosphoinositide-dependent protein kinase 1	IC50	=	11000.0	nM	4.96	Inhibition of recombinant human N-terminal His6-fused PDK1 (M1 to M460 residues)...	30763817
Fibroblast growth factor receptor 4	IC50	=	11000.0	nM	4.96	Inhibition of recombinant human N-terminal GST-His6-fused FGFR4 (R391 to T802 re...	30763817
Mast/stem cell growth factor receptor Kit	IC50	=	11000.0	nM	4.96	Inhibition of recombinant human wild-type N-terminal GST-His6-fused KIT C-termin...	30763817
Dual specificity protein kinase CLK1	IC50	=	13000.0	nM	4.89	Inhibition of recombinant human full-length N-terminal GST-His6-fused CLK1 (M1 t...	30763817
Fibroblast growth factor receptor 1	IC50	=	13000.0	nM	4.89	Inhibition of recombinant human wild-type N-terminal GST-His6-fused FGFR1 C-term...	30763817
High affinity nerve growth factor receptor	IC50	=	16000.0	nM	4.8	Inhibition of recombinant human wild-type N-terminal GST-His6-fused TRKA C-termi...	30763817
PC-3	IC50	=	16860.0	nM	4.77	Antiproliferative activity against human PC3 cells assessed as decrease in cell ...	30763817
Mitogen-activated protein kinase kinase kinase 10	IC50	=	18000.0	nM	4.75	Inhibition of recombinant human MAP3K10 measured after 60 mins in presence of [g...	30763817
RAC-beta serine/threonine-protein kinase	IC50	=	21000.0	nM	4.68	Inhibition of recombinant human N-terminal GST-His6-fused AKT2 C-terminal domain...	30763817

Literature References

PubMed	DOI	Target Context	# Activities
30763817	10.1016/j.ejmech.2019.01.066	HeLa	10
30763817	10.1016/j.ejmech.2019.01.066	IEC-6	9
30763817	10.1016/j.ejmech.2019.01.066	Unchecked	3
30763817	10.1016/j.ejmech.2019.01.066	RAC-beta serine/threonine-protein kinase	2
30763817	10.1016/j.ejmech.2019.01.066	PC-3	1
39038808	10.1021/acs.jmedchem.4c00718	Serine/threonine-protein kinase haspin	1
30763817	10.1016/j.ejmech.2019.01.066	Fibroblast growth factor receptor 2	1
30763817	10.1016/j.ejmech.2019.01.066	Receptor tyrosine-protein kinase erbB-2	1
30763817	10.1016/j.ejmech.2019.01.066	Vascular endothelial growth factor receptor 2	1
30763817	10.1016/j.ejmech.2019.01.066	Rho-associated protein kinase 1	1
30763817	10.1016/j.ejmech.2019.01.066	Vascular endothelial growth factor receptor 1	1
30763817	10.1016/j.ejmech.2019.01.066	MCF7	1
30763817	10.1016/j.ejmech.2019.01.066	Platelet-derived growth factor receptor alpha	1
30763817	10.1016/j.ejmech.2019.01.066	Jurkat	1
30763817	10.1016/j.ejmech.2019.01.066	Dual specificity mitogen-activated protein kinase kinase 2	1
30763817	10.1016/j.ejmech.2019.01.066	Tyrosine-protein kinase ABL1	1
30763817	10.1016/j.ejmech.2019.01.066	Mitogen-activated protein kinase kinase kinase 1	1
30763817	10.1016/j.ejmech.2019.01.066	Mitogen-activated protein kinase 1	1
30763817	10.1016/j.ejmech.2019.01.066	Mitogen-activated protein kinase 3	1
30763817	10.1016/j.ejmech.2019.01.066	Hepatocyte growth factor receptor	1

Data from ChEMBL 36 via Core Engine