Compound Detail

CHEMBL4793380

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CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCCN4)cc2)no1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4793380
Phase	Preclinical
Structure Type	MOL
InChI Key	WPXVVAWAHQHJPF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

423.5

MW (Da)

4.34

ALogP

HBA

HBD

126.2

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H25N7O3
MW	423.48
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.25

Activity Summary

IC50 49 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	8.22	8.22	6.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.1	8.1	8.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	IC50	8.05	8.05	9.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	8.05	7.9567	9.0	3
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.89	7.89	13.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	IC50	7.72	7.72	19.0	1
NT-3 growth factor receptor CHEMBL5608	IC50	7.7	7.7	20.0	1
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	7.3	7.3	50.0	1
Tyrosine-protein kinase FRK CHEMBL4223	IC50	7.29	7.29	51.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	7.26	7.26	55.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	7.17	7.17	68.0	1
High affinity nerve growth factor receptor CHEMBL2815	IC50	7.15	7.15	71.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	7.06	7.06	87.0	1
Ephrin type-A receptor 2 CHEMBL2068	IC50	6.98	6.98	104.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	6.91	6.91	122.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	IC50	6.9	6.9	127.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	IC50	6.87	6.87	136.0	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	IC50	6.75	6.75	179.0	1
Ephrin type-A receptor 7 CHEMBL4602	IC50	6.7	6.7	199.0	1
Mitogen-activated protein kinase 12 CHEMBL4674	IC50	6.7	6.7	199.0	1
Mitogen-activated protein kinase 13 CHEMBL2939	IC50	6.67	6.67	214.0	1
TRAF2 and NCK-interacting protein kinase CHEMBL4527	IC50	6.66	6.66	221.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.66	6.66	218.0	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.63	6.63	232.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	6.58	6.58	262.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	6.47	6.47	338.0	1
Ephrin type-B receptor 1 CHEMBL5072	IC50	6.41	6.41	388.0	1
Angiopoietin-1 receptor CHEMBL4128	IC50	6.39	6.39	408.0	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	IC50	6.32	6.32	484.0	1
Serine/threonine-protein kinase WNK3 CHEMBL6055	IC50	6.31	6.31	494.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	6.29	6.29	509.0	1
Ephrin type-A receptor 3 CHEMBL4954	IC50	6.26	6.26	552.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.16	6.16	686.0	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	IC50	6.15	6.15	708.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	IC50	6.15	6.15	711.0	1
CDK9/cyclin T1 CHEMBL2111389	IC50	6.08	6.08	833.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.06	6.06	868.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.05	6.05	892.0	1
Serine/threonine-protein kinase TAO2 CHEMBL1075195	IC50	6.04	6.04	903.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.02	6.02	957.0	1
Ephrin type-B receptor 2 CHEMBL3290	IC50	5.96	5.96	1090.0	1
CDK4/Cyclin D3 CHEMBL3038472	IC50	5.95	5.95	1114.0	1
Macrophage-stimulating protein receptor CHEMBL2689	IC50	5.9	5.9	1257.0	1
Tyrosine-protein kinase Mer CHEMBL5331	IC50	5.83	5.83	1493.0	1
Aurora kinase B CHEMBL2185	IC50	5.79	5.79	1630.0	1
Serine/threonine-protein kinase Nek9 CHEMBL5257	IC50	5.74	5.74	1803.0	1
Tyrosine-protein kinase Blk CHEMBL2250	IC50	5.72	5.72	1906.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	440560.0	ng.hr.mL-1	Rattus norvegicus
CL	0.3833	mL.min-1.kg-1	Rattus norvegicus
Cmax	620973.84	nM	Rattus norvegicus
T1/2	1.538	hr	Rattus norvegicus
Tmax	0.25	hr	Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 3	IC50	=	6.0	nM	8.22	Inhibition of recombinant human FLT4 (800 to end residues) using GGEEEEYFELVKKKK...	29133048
Vascular endothelial growth factor receptor 1	IC50	=	8.0	nM	8.1	Inhibition of recombinant human FLT1 (783 to end residues) using KKKSPGEYVNIEFG ...	29133048
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	9.0	nM	8.05	Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrat...	29133048
Macrophage colony-stimulating factor 1 receptor	IC50	=	9.0	nM	8.05	Inhibition of recombinant human FMS (538 to end residues) using KKKSPGEYVNIEFG a...	29133048
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	10.0	nM	8.0	Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated ...	29133048
Receptor-type tyrosine-protein kinase FLT3	IC50	=	13.0	nM	7.89	Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as...	29133048
Proto-oncogene tyrosine-protein kinase receptor Ret	IC50	=	15.0	nM	7.82	Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrat...	29133048
Mitogen-activated protein kinase kinase kinase 20	IC50	=	19.0	nM	7.72	Inhibition of recombinant full-length human ZAK using MBP as substrate incubated...	29133048
NT-3 growth factor receptor	IC50	=	20.0	nM	7.7	Inhibition of recombinant human TRKC (510 to end residues) using GEEPLYWSFPAKKK ...	29133048
Mitogen-activated protein kinase 11	IC50	=	50.0	nM	7.3	Inhibition of recombinant human full length SAPK2b using myelin basic protein as...	29133048
Tyrosine-protein kinase FRK	IC50	=	51.0	nM	7.29	Inhibition of recombinant human PTK5 (218 to end residues) using GGEEEEYFELVKKKK...	29133048
Discoidin domain-containing receptor 2	IC50	=	55.0	nM	7.26	Inhibition of recombinant human DDR2 (467 to end residues) using KKSRGDYMTMQIG a...	29133048
BDNF/NT-3 growth factors receptor	IC50	=	68.0	nM	7.17	Inhibition of recombinant human TRKB (455 to end residues) using poly(Glu, Tyr) ...	29133048
High affinity nerve growth factor receptor	IC50	=	71.0	nM	7.15	Inhibition of recombinant human TRKA (440 to end residues) using KKKSPGEYVNIEFG ...	29133048
Tyrosine-protein kinase HCK	IC50	=	87.0	nM	7.06	Inhibition of human HCK (230 to 497 residues) using KVEKIGEGTYGVVYK as substrate...	29133048
Ephrin type-A receptor 2	IC50	=	104.0	nM	6.98	Inhibition of recombinant human EphA2 (596 to 900 residues) using poly(Glu, Tyr)...	29133048
Tyrosine-protein kinase Lyn	IC50	=	122.0	nM	6.91	Inhibition of recombinant human Lyn using poly(Glu, Tyr) 4:1 as substrate after ...	29133048
Homeodomain-interacting protein kinase 4	IC50	=	127.0	nM	6.9	Inhibition of human HIPK4 using RRRFRPASPLRGPPK as substrate after 40 mins by [g...	29133048
MAP kinase-interacting serine/threonine-protein kinase 2	IC50	=	136.0	nM	6.87	Inhibition of recombinant human MNK2 using myelin basic protein as substrate inc...	29133048
Interleukin-1 receptor-associated kinase 1	IC50	=	179.0	nM	6.75	Inhibition of human IRAK1 (194 to end residues) using myelin basic protein as su...	29133048

Literature References

PubMed	DOI	Target Context	# Activities
29133048	10.1016/j.ejmech.2017.09.018	Unchecked	23
29133048	10.1016/j.ejmech.2017.09.018	Proto-oncogene tyrosine-protein kinase receptor Ret	16
29133048	10.1016/j.ejmech.2017.09.018	ADMET	7
29133048	10.1016/j.ejmech.2017.09.018	BaF3	5
29133048	10.1016/j.ejmech.2017.09.018	PI3-kinase p110-alpha/p85-alpha	4
29133048	10.1016/j.ejmech.2017.09.018	Aurora kinase B	2
29133048	10.1016/j.ejmech.2017.09.018	Tyrosine-protein kinase receptor UFO	2
29133048	10.1016/j.ejmech.2017.09.018	Casein kinase I isoform delta	2
29133048	10.1016/j.ejmech.2017.09.018	Casein kinase II subunit alpha	2
29133048	10.1016/j.ejmech.2017.09.018	Tyrosine-protein kinase Blk	2
29133048	10.1016/j.ejmech.2017.09.018	Cyclin-dependent kinase 5/CDK5 activator 1	2
29133048	10.1016/j.ejmech.2017.09.018	CDK9/cyclin T1	2
29133048	10.1016/j.ejmech.2017.09.018	Proto-oncogene tyrosine-protein kinase Src	2
29133048	10.1016/j.ejmech.2017.09.018	Ephrin type-A receptor 3	2
29133048	10.1016/j.ejmech.2017.09.018	Discoidin domain-containing receptor 2	2
29133048	10.1016/j.ejmech.2017.09.018	Serine/threonine-protein kinase B-raf	2
29133048	10.1016/j.ejmech.2017.09.018	RAF proto-oncogene serine/threonine-protein kinase	2
29133048	10.1016/j.ejmech.2017.09.018	CDK4/Cyclin D3	2
29133048	10.1016/j.ejmech.2017.09.018	Ephrin type-A receptor 2	2
29133048	10.1016/j.ejmech.2017.09.018	Ephrin type-A receptor 7	2

Data from ChEMBL 36 via Core Engine