Compound Detail

CHEMBL2205426

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CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccncc4)cc3)n2)c(=O)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2205426
Phase	Preclinical
Structure Type	MOL
InChI Key	NDIUYMHNCUTVGE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

414.5

MW (Da)

3.83

ALogP

HBA

HBD

108.9

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H22N6O2
MW	414.47
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-0.92

Activity Summary

Ki 34 meas. best 8.7

EC50 1 meas. best 5.98

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK2 CHEMBL5938	Ki	8.7	8.7	2.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	8.7	8.7	2.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	8.3	8.3	5.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	8.15	8.15	7.0	1
Protein kinase C delta type CHEMBL2996	Ki	8.1	8.1	7.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.85	7.85	14.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.68	7.68	21.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	7.15	7.15	71.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.06	7.06	88.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.01	7.01	98.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.99	6.99	102.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.78	6.78	167.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.76	6.76	175.0	1
LIM domain kinase 1 CHEMBL3836	Ki	6.71	6.71	194.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.66	6.66	220.0	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	Ki	6.58	6.58	260.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.58	6.58	262.0	1
Unchecked CHEMBL612545	Ki	6.56	6.56	276.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.48	6.48	328.0	1
5'-AMP-activated protein kinase subunit beta-1 CHEMBL3847	Ki	6.48	6.48	333.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.38	6.38	416.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.37	6.37	430.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.31	6.31	494.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.2	6.2	630.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.04	6.04	920.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	EC50	5.98	5.98	1050.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	5.85	5.85	1400.0	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.8	5.8	1600.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.8	5.8	1600.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.68	5.68	2100.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.54	5.54	2900.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.44	5.44	3610.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.32	5.32	4830.0	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.23	5.23	5900.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.14	5.14	7200.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
Cmax	5400.0	nM	Mus musculus
Cmax	3300.0	nM	Mus musculus
F	100.0	%	Mus musculus
T1/2	0.34	hr	Mus musculus
Vd	3.7	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK3	Ki	=	2.0	nM	8.7	Inhibition of recombinant PLK3 after 1 hr by scintillation counter analysis in p...	23103095
Serine/threonine-protein kinase PLK2	Ki	=	2.0	nM	8.7	Inhibition of recombinant PLK2 after 1 hr by scintillation counter analysis in p...	23103095
Serine/threonine-protein kinase PLK1	Ki	=	5.0	nM	8.3	Inhibition of recombinant GST-tagged PLK1 using biotin-ahx-AKMETTFYDDALNASFLPSEK...	23103095
Serine/threonine-protein kinase PLK4	Ki	=	7.0	nM	8.15	Inhibition of recombinant PLK4 after 1 hr by scintillation counter analysis in p...	23103095
Protein kinase C delta type	Ki	=	7.9	nM	8.1	Inhibition of recombinant PKCdelta after 1 hr by scintillation counter analysis ...	23103095
Vascular endothelial growth factor receptor 1	Ki	=	14.0	nM	7.85	Inhibition of recombinant FLT1 after 1 hr by scintillation counter analysis in p...	23103095
Glycogen synthase kinase-3 alpha	Ki	=	21.0	nM	7.68	Inhibition of recombinant GSK3A after 1 hr by scintillation counter analysis in ...	23103095
3-phosphoinositide-dependent protein kinase 1	Ki	=	71.0	nM	7.15	Inhibition of recombinant PDK1 after 1 hr by scintillation counter analysis in p...	23103095
Serine/threonine-protein kinase Chk2	Ki	=	88.0	nM	7.06	Inhibition of recombinant CHK2 after 1 hr by scintillation counter analysis in p...	23103095
Vascular endothelial growth factor receptor 2	Ki	=	98.0	nM	7.01	Inhibition of recombinant KDR after 1 hr by scintillation counter analysis in pr...	23103095
Glycogen synthase kinase-3 beta	Ki	=	102.0	nM	6.99	Inhibition of recombinant GSK3B after 1 hr by scintillation counter analysis in ...	23103095
Serine/threonine-protein kinase Chk1	Ki	=	167.0	nM	6.78	Inhibition of recombinant CHK1 after 1 hr by scintillation counter analysis in p...	23103095
Serine/threonine-protein kinase D2	Ki	=	175.0	nM	6.76	Inhibition of recombinant PKD2 after 1 hr by scintillation counter analysis in p...	23103095
LIM domain kinase 1	Ki	=	194.0	nM	6.71	Inhibition of recombinant LIMK1 after 1 hr by scintillation counter analysis in ...	23103095
Rho-associated protein kinase 1	Ki	=	220.0	nM	6.66	Inhibition of recombinant ROCK1 after 1 hr by scintillation counter analysis in ...	23103095
Serine/threonine-protein kinase Sgk1	Ki	=	260.0	nM	6.58	Inhibition of recombinant SGK after 1 hr by scintillation counter analysis in pr...	23103095
Mitogen-activated protein kinase 9	Ki	=	262.0	nM	6.58	Inhibition of recombinant JNK2A2 after 1 hr by scintillation counter analysis in...	23103095
Unchecked	Ki	=	276.0	nM	6.56	Inhibition of recombinant CK2 after 1 hr by scintillation counter analysis in pr...	23103095
5'-AMP-activated protein kinase subunit beta-1	Ki	=	333.0	nM	6.48	Inhibition of recombinant AMPK after 1 hr by scintillation counter analysis in p...	23103095
Tyrosine-protein kinase Fyn	Ki	=	328.0	nM	6.48	Inhibition of recombinant FYN after 1 hr by scintillation counter analysis in pr...	23103095

Literature References

PubMed	DOI	Target Context	# Activities
23103095	10.1016/j.bmcl.2012.10.009	Mus musculus	6
23103095	10.1016/j.bmcl.2012.10.009	Unchecked	2
23103095	10.1016/j.bmcl.2012.10.009	Serine/threonine-protein kinase PLK1	2
23103095	10.1016/j.bmcl.2012.10.009	Tyrosine-protein kinase Blk	1
23103095	10.1016/j.bmcl.2012.10.009	Mitogen-activated protein kinase 9	1
23103095	10.1016/j.bmcl.2012.10.009	Tyrosine-protein kinase Fyn	1
23103095	10.1016/j.bmcl.2012.10.009	5'-AMP-activated protein kinase subunit beta-1	1
23103095	10.1016/j.bmcl.2012.10.009	Cyclin-dependent kinase 5	1
23103095	10.1016/j.bmcl.2012.10.009	Rho-associated protein kinase 2	1
23103095	10.1016/j.bmcl.2012.10.009	Receptor-type tyrosine-protein kinase FLT3	1
23103095	10.1016/j.bmcl.2012.10.009	Ribosomal protein S6 kinase alpha-3	1
23103095	10.1016/j.bmcl.2012.10.009	Tyrosine-protein kinase JAK2	1
23103095	10.1016/j.bmcl.2012.10.009	Fibroblast growth factor receptor 3	1
23103095	10.1016/j.bmcl.2012.10.009	Serine/threonine-protein kinase pim-1	1
23103095	10.1016/j.bmcl.2012.10.009	Hepatocyte growth factor receptor	1
23103095	10.1016/j.bmcl.2012.10.009	Macrophage colony-stimulating factor 1 receptor	1
23103095	10.1016/j.bmcl.2012.10.009	Serine/threonine-protein kinase 3	1
23103095	10.1016/j.bmcl.2012.10.009	Serine/threonine-protein kinase MARK2	1
23103095	10.1016/j.bmcl.2012.10.009	MAP/microtubule affinity-regulating kinase 3	1
23103095	10.1016/j.bmcl.2012.10.009	Mitogen-activated protein kinase 13	1

Data from ChEMBL 36 via Core Engine