NA-DB

Compound Info

NAs

Base Info

Cluster

Name

Target

MolWt

NAs.001167

Target name	Tax id
Ribosomal protein S6 kinase alpha 3	9606.0
MAP kinase p38 delta	9606.0
MAP kinase signal-integrating kinase 2	9606.0
AMP-activated protein kinase	9606.0
AMPK	9606.0
Protein kinase C alpha	9606.0
MAP kinase p38 alpha	9606.0
Protein kinase N2	9606.0
Dual specificity mitogen-activated protein kinase kinase 1	9606.0
Serine/threonine-protein kinase Aurora-B	9606.0
MAP kinase p38 gamma	9606.0
Serine/threonine-protein kinase AKT	9606.0
Tyrosine-protein kinase ABL	9606.0
PDZ-binding kinase	9606.0
Cytochrome P450 3A4	9606.0
Protein tyrosine kinase 2 beta	9606.0
Ribosomal protein S6 kinase 1	9606.0
MAP kinase-activated protein kinase 2	9606.0
Serine/threonine-protein kinase EEF2K	9606.0
Myosin light chain kinase	9606.0
smooth muscle	9606.0
Discoidin domain-containing receptor 2	9606.0
CaM kinase I alpha	9606.0
Serine/threonine-protein kinase Sgk1	9606.0
MAP kinase-interacting serine/threonine-protein kinase MNK1	9606.0
Ribosomal protein S6 kinase alpha 5	9606.0
Muscle	9606.0
skeletal receptor tyrosine protein kinase	9606.0
Cytochrome P450 2C19	9606.0
Inhibitor of nuclear factor kappa B kinase beta subunit	9606.0
MAP kinase-activated protein kinase 3	9606.0
Tyrosine-protein kinase LCK	9606.0
Glycogen synthase kinase-3 beta	9606.0
MAP kinase-activated protein kinase 5	9606.0
Tyrosine-protein kinase CSK	9606.0
Rho-associated protein kinase 2	9606.0
Serine/threonine-protein kinase c-TAK1	9606.0
Cytochrome P450 2D6	9606.0
Protein kinase C mu	9606.0
Serine/threonine-protein kinase PIM2	9606.0
Serine/threonine-protein kinase AKT2	9606.0
MAP kinase p38 beta	9606.0
Insulin-like growth factor I receptor	9606.0
Cytochrome P450 1A2	9606.0
Cytochrome P450 2C8	9606.0
Focal adhesion kinase 1	9606.0
Serine/threonine-protein kinase SRPK1	9606.0
Cytochrome P450 2C9	9606.0
Pyruvate dehydrogenase kinase isoform 1	9606.0
c-Jun N-terminal kinase 1	9606.0
Serine/threonine-protein kinase NEK2	9606.0
c-Jun N-terminal kinase 3	9606.0
Serine/threonine-protein kinase Chk2	9606.0
Serine/threonine-protein kinase Chk1	9606.0
Serine/threonine-protein kinase MST2	9606.0
Serine/threonine-protein kinase NEK6	9606.0
CDK2/Cyclin A2	9606.0

481.564

Chemical Representations
InChI	InChI=1S/C26H27N9O/c1-16-5-9-19(10-6-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-7-11-18(12-8-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36)
InChI Key	INQBVHWEOAKYED-UHFFFAOYSA-N
SMILES	Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3cnc4c(N)ncnc43)cc2)cc1
Molecular Formula	C26H27N9O

Functional Fragments
Base	Ribose	Phosphate
Match	Unmatch

Calculated Properties
logP	4.833	Computed by RDKit
Heavy Atom Count	36	Computed by RDKit
Ring Count	5	Computed by RDKit
Hydrogen Bond Acceptor Count	8	Computed by RDKit
Hydrogen Bond Donor Count	3	Computed by RDKit
Rotatable Bond Count	4	Computed by RDKit
Topological Polar Surface Area	128.570	Computed by RDKit

Activity Data
Target	Activity type	Relation	Value	Unit	Assay	Source
Protein kinase N2	Inhibition	=	-12.0	%	Inhibition of PRK2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase-activated protein kinase 5	Inhibition	=	-12.0	%	Inhibition of PRAK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Protein kinase C mu	Inhibition	=	-11.0	%	Inhibition of PKD1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Protein kinase C alpha	Inhibition	=	1.0	%	Inhibition of PKC-a (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase AKT2	Inhibition	=	-7.0	%	Inhibition of PKB-beta (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase AKT	Inhibition	=	-20.0	%	Inhibition of PKB-a (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Unchecked	Inhibition	=	-17.0	%	Inhibition of PKA (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase PIM2	Inhibition	=	-15.0	%	Inhibition of PIM-2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Pyruvate dehydrogenase kinase isoform 1	Inhibition	=	7.0	%	Inhibition of PDK1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
PDZ-binding kinase	Inhibition	=	-15.0	%	Inhibition of PBK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase NEK6	Inhibition	=	-19.0	%	Inhibition of NEK6 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase NEK2	Inhibition	=	-18.0	%	Inhibition of Nek2a (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Muscle, skeletal receptor tyrosine protein kinase	Inhibition	=	-100.0	%	Inhibition of MUSK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase MST2	Inhibition	=	-72.0	%	Inhibition of MST2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Ribosomal protein S6 kinase alpha 5	Inhibition	=	-21.0	%	Inhibition of MSK1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase signal-integrating kinase 2	Inhibition	=	-85.0	%	Inhibition of MNK-2-a (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase-interacting serine/threonine-protein kinase MNK1	Inhibition	=	-42.0	%	Inhibition of MNK-1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Dual specificity mitogen-activated protein kinase kinase 1	Inhibition	=	-43.0	%	Inhibition of MKK1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase c-TAK1	Inhibition	=	-20.0	%	Inhibition of MARK3 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase-activated protein kinase 3	Inhibition	=	-24.0	%	Inhibition of MAPKAP-K3 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase-activated protein kinase 2	Inhibition	=	-13.0	%	Inhibition of MAPKAP-K2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Ribosomal protein S6 kinase alpha 3	Inhibition	=	-88.0	%	Inhibition of MAPKAP-K1-b (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
c-Jun N-terminal kinase 1	Inhibition	=	-46.0	%	Inhibition of MAPK8 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Tyrosine-protein kinase LCK	Inhibition	=	-94.0	%	Inhibition of LCK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
c-Jun N-terminal kinase 3	Inhibition	=	-24.0	%	Inhibition of JNK3-a-1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
c-Jun N-terminal kinase 1	Inhibition	=	-10.0	%	Inhibition of JNK1-a-1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Inhibitor of nuclear factor kappa B kinase beta subunit	Inhibition	=	-6.0	%	Inhibition of IKK-beta (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Insulin-like growth factor I receptor	Inhibition	=	-42.0	%	Inhibition of IGF1R (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Glycogen synthase kinase-3 beta	Inhibition	=	-21.0	%	Inhibition of GSK3b (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase EEF2K	Inhibition	=	-22.0	%	Inhibition of EF2K (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Discoidin domain-containing receptor 2	Inhibition	=	-100.0	%	Inhibition of DDR2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Tyrosine-protein kinase CSK	Inhibition	=	-66.0	%	Inhibition of CSK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase Chk2	Inhibition	=	-47.0	%	Inhibition of CHK2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase Chk1	Inhibition	=	-11.0	%	Inhibition of CHK1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
CDK2/Cyclin A2	Inhibition	=	-12.0	%	Inhibition of CDK2/cyclinA (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
CaM kinase I alpha	Inhibition	=	-23.0	%	Inhibition of CAMK1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase Aurora-B	Inhibition	=	-94.0	%	Inhibition of Aurora B kinase (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
AMP-activated protein kinase, AMPK	Inhibition	=	-12.0	%	Inhibition of AMPK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Tyrosine-protein kinase ABL	Inhibition	=	-65.0	%	Inhibition of ABL (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Cytochrome P450 3A4	IC50	>	10000.0	nM	Inhibition of CYP3A4 (unknown origin)	CHEMBL2424535
Cytochrome P450 2D6	IC50	>	10000.0	nM	Inhibition of CYP2D6 (unknown origin)	CHEMBL2424535
Cytochrome P450 2C19	IC50	>	10000.0	nM	Inhibition of CYP2C19 (unknown origin)	CHEMBL2424535
Cytochrome P450 2C9	IC50	>	10000.0	nM	Inhibition of CYP2C9 (unknown origin)	CHEMBL2424535
Cytochrome P450 2C8	IC50	>	10000.0	nM	Inhibition of CYP2C8 (unknown origin)	CHEMBL2424535
Cytochrome P450 1A2	IC50	>	10000.0	nM	Inhibition of CYP1A2 (unknown origin)	CHEMBL2424535
Serum	Fu	=	0.01		Fraction unbound in mouse serum	CHEMBL2424535
Serum	Fu	=	0.001		Fraction unbound in human serum	CHEMBL2424535
Liver	CL	=	87.0	mL.min-1.g-1	Intrinsic clearance in mouse liver microsomes	CHEMBL2424535
Liver microsomes	CL	=	202.0	mL.min-1.g-1	Intrinsic clearance in human liver microsomes	CHEMBL2424535
No relevant target	LogP	=	3.98		Partition coefficient, log P of the compound	CHEMBL2424535
No relevant target	LogD	=	4.05		Lipophilicity, log D of the compound at pH 7.4	CHEMBL2424535
No relevant target	Solubility	=	7100.0	nM	Kinetic solubility of the compound in phosphate buffer at pH 7.4 by HPLC analysis	CHEMBL2424535
Focal adhesion kinase 1	IC50	=	750.0	nM	Inhibition of FAK in human HT-29 cells assessed as Tyr397 phosphorylation after 45 mins	CHEMBL2424535
Protein tyrosine kinase 2 beta	IC50	=	414.0	nM	Inhibition of PYK2 (unknown origin)	CHEMBL2424535
Focal adhesion kinase 1	IC50	=	266.0	nM	Inhibition of FAK (unknown origin) using biotinylated-His-TEVhsFAK(31-686)(K454R) as substrate after 2 hrs by scintillation counting analysis	CHEMBL2424535
Focal adhesion kinase 1	Kd	=	111.0	nM	Binding affinity to FAK kinase (unknown origin) by surface plasmon resonance assay	CHEMBL2424535
Serine/threonine-protein kinase SRPK1	Inhibition	=	-14.0	%	Inhibition of SRPK1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Myosin light chain kinase, smooth muscle	Inhibition	=	-23.0	%	Inhibition of smMLCK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Serine/threonine-protein kinase Sgk1	Inhibition	=	-29.0	%	Inhibition of SGK (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase p38 delta	Inhibition	=	-87.0	%	Inhibition of SAPK4 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase p38 gamma	Inhibition	=	-86.0	%	Inhibition of SAPK3 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase p38 beta	Inhibition	=	-98.0	%	Inhibition of SAPK2-b (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
MAP kinase p38 alpha	Inhibition	=	-96.0	%	Inhibition of SAPK2-a (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Ribosomal protein S6 kinase 1	Inhibition	=	-59.0	%	Inhibition of S6K1 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535
Rho-associated protein kinase 2	Inhibition	=	-11.0	%	Inhibition of ROCK-2 (unknown origin) at 1 uM by [33P]-ATP filter-binding assay	CHEMBL2424535