NA-DB

Compound Info

NAs

Base Info

Cluster

Name

Target

MolWt

NAs.002329

Target name	Tax id
S-adenosylmethionine synthetase gamma form	9606.0
S-adenosylmethionine synthetase alpha and beta forms	9606.0
Thymidine kinase	9606.0
cytosolic	9606.0
P2Y purinoceptor 1	9606.0
DNA polymerase alpha subunit	9606.0
S-adenosylmethionine synthetase (MAT 1 and MAT 2)	9606.0
Thymidine kinase	9606.0
mitochondrial	9606.0
Human immunodeficiency virus type 1 reverse transcriptase	9606.0
Purinergic receptor P2Y11	9606.0

491.183

Chemical Representations
InChI	InChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChI Key	SUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES	Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
Molecular Formula	C10H16N5O12P3

Functional Fragments
Base	Ribose	Phosphate
Match	Match

Calculated Properties
logP	-0.600	Computed by RDKit
Heavy Atom Count	30	Computed by RDKit
Ring Count	3	Computed by RDKit
Hydrogen Bond Acceptor Count	13	Computed by RDKit
Hydrogen Bond Donor Count	6	Computed by RDKit
Rotatable Bond Count	8	Computed by RDKit
Topological Polar Surface Area	258.900	Computed by RDKit

Activity Data
Target	Activity type	Relation	Value	Unit	Assay	Source
P2Y purinoceptor 1	EC50	=	19000.0	nM	Evaluated for agonist activity against phospholipase C coupled P2Y purinoceptor 1 (P2Y1) of turkey erythrocytes	CHEMBL1135773
Purinergic receptor P2Y11	EC50	=	9000.0	nM	Agonist activity against phospholipase C coupled human P2Y purinoceptor 11 (P2Y11)	CHEMBL1135773
Human immunodeficiency virus type 1 reverse transcriptase	Km	=	420.0	nM	Substrate Activity against HIV-1 Reverse transcriptase wild-type (RT wt)	CHEMBL1145749
Human immunodeficiency virus type 1 reverse transcriptase	Km	=	380.0	nM	Substrate Activity against HIV-1 reverse transcriptase (RT M184V)	CHEMBL1145749
Human immunodeficiency virus type 1 reverse transcriptase	Km	=	380.0	nM	Substrate Activity against HIV-1 reverse transcriptase (RT M184I)	CHEMBL1145749
S-adenosylmethionine synthetase alpha and beta forms	Km	=	1540000.0	nM	Inhibitory constant against rat liver Methionine adenosyltransferase I	CHEMBL1123521
S-adenosylmethionine synthetase alpha and beta forms	Relative Vmax	=	26.0		Relative maximum velocity against liver (MAT-I) in rat methionine adenosyltransferase was reported	CHEMBL1123521
S-adenosylmethionine synthetase gamma form	Km	=	4000000.0	nM	Inhibitory constant against rat kidney Methionine adenosyltransferase II	CHEMBL1123521
S-adenosylmethionine synthetase gamma form	Relative Vmax	=	6.5		Relative maximum velocity against rat Methionine adenosyltransferase II	CHEMBL1123521
S-adenosylmethionine synthetase (MAT 1 and MAT 2)	Relative Vmax				Relative maximum velocity against rat methionine adenosyltransferase was reported; Not determined	CHEMBL1123521
S-adenosylmethionine synthetase alpha and beta forms	Inhibition potency	=	0.091		Inhibitory potency against rat Methionine adenosyltransferase I	CHEMBL1123521
S-adenosylmethionine synthetase gamma form	Inhibition potency	=	0.035		Inhibitory potency against rat Methionine adenosyltransferase II	CHEMBL1123521
DNA polymerase alpha subunit	Km	=	4.0		Km value with DNA polymerase alpha	CHEMBL1135827
ADMET	Vmax	=	0.994	pM U-1 min-1	Kinetic parameter Vmax was determined	CHEMBL1135102
ADMET	Km	=	22000.0	nM	Kinetic parameter Km was determined	CHEMBL1135102
ADMET	Ratio	=	0.0452		Efficiency expressed as ratio of Vmax to that of Km was determined	CHEMBL1135102
No relevant target	T1/2	=	0.8333	hr	Compound was evaluated for its stability to dephosphorylation.	CHEMBL1151022
Unchecked	Km	=	780.0	nM	Activity of 9 Nm DNA polymerase enzyme	CHEMBL1147849
Unchecked	Vmax	=	6.73	%/min	Activity of 9 Nm DNA polymerase enzyme	CHEMBL1147849
Unchecked	Vmax/Km	=	8630000.0	/M	Ratio of Vmax to Km for 9 Nm DNA polymerase	CHEMBL1147849
Human immunodeficiency virus type 1 reverse transcriptase	Ratio	=	6.7		Binding affinity to wild type reverse transcriptase assessed as ratio of catalytic rate constant to Kd for incorporation of drug to DNA by gel electrophoresis	CHEMBL1154421
Human immunodeficiency virus type 1 reverse transcriptase	Ratio	=	1.7		Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as ratio of catalytic rate constant to Kd for incorporation of drug to DNA by gel electrophoresis	CHEMBL1154421
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	6900.0	nM	Binding affinity to HIV1 recombinant reverse transcriptase p66/p51 K65R mutant expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis	CHEMBL1154421
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	7500.0	nM	Binding affinity to HIV1 wild type reverse transcriptase p66/p51 expressed in Escherichia coli assessed as incorporation of drug to DNA by gel electrophoresis	CHEMBL1154421
Human immunodeficiency virus type 1 reverse transcriptase	Inhibition	=	75.0	%	Inhibition of HIV1 wild type reverse transcriptase p66/p51 DNA polymerase activity assessed as formation of terminated DNA products	CHEMBL1154421
Unchecked	Inhibition	=	1.6	%	Inhibition of HIV1 wild type reverse transcriptase p66/p51 R72A mutant DNA polymerase activity assessed as formation of terminated DNA products	CHEMBL1154421
Human immunodeficiency virus type 1 reverse transcriptase	Activity	=	24.4	/s	Activity at HIV1 reverse transcriptase measured after 30 mins	CHEMBL1671666
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	3200.0	nM	Binding affinity to HIV1 reverse transcriptase	CHEMBL1671666
Human immunodeficiency virus type 1 reverse transcriptase	Ratio	=	7.6	/uM/s	Ratio of Kpol to Kd for HIV1 reverse transcriptase	CHEMBL1671666
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	3200.0	nM	Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA	CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	2500.0	nM	Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA	CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase	Ratio	=	455.0	/uM/min	Ratio Kpol to Kd for wild type HIV 1 reverse transcriptase	CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase	Ratio	=	355.0	/uM/min	Ratio Kpol to Kd for wild type HIV 1 reverse transcriptase M184V mutant	CHEMBL1828605
Human immunodeficiency virus type 1 reverse transcriptase	K	=	12.3	/s	Binding affinity to wild type HIV1 reverse transcriptase assessed as compound incorporation in presence of 50 nM primer template and 10 mM MgCl2 by pre-steady state kinetics study	CHEMBL2046281
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	4600.0	nM	Binding affinity to wild type HIV1 reverse transcriptase by pre-steady state kinetics study	CHEMBL2046281
Human immunodeficiency virus type 1 reverse transcriptase	Activity	=	2.7	/s/microM	Inhibition of wild type HIV1 reverse transcriptase assessed as compound incorporation efficiency in presence of 50 nM primer template and 10 mM MgCl2 by pre-steady state kinetics study	CHEMBL2046281
Human immunodeficiency virus type 1 reverse transcriptase	K	=	0.4	/s	Binding affinity to HIV1 reverse transcriptase K65R mutant assessed as compound incorporation in presence of 50 nM primer template and 10 mM MgCl2 by pre-steady state kinetics study	CHEMBL2046281
Human immunodeficiency virus type 1 reverse transcriptase	Kd	=	6600.0	nM	Binding affinity to HIV1 reverse transcriptase K65R mutant by pre-steady state kinetics study	CHEMBL2046281
Human immunodeficiency virus type 1 reverse transcriptase	Activity	=	0.61	/s/microM	Inhibition of HIV1 reverse transcriptase K65R mutant assessed as compound incorporation efficiency in presence of 50 nM primer template and 10 mM MgCl2 by pre-steady state kinetics study	CHEMBL2046281
Human immunodeficiency virus type 1 reverse transcriptase	Vmax	=	8.39	pmol/min	Activity of HIV1 reverse transcriptase assessed per unit of protein	CHEMBL2203023
Human immunodeficiency virus type 1 reverse transcriptase	Km	=	460.0	nM	Activity of HIV1 reverse transcriptase	CHEMBL2203023
Human immunodeficiency virus type 1 reverse transcriptase	Vmax/Km	=	18.1	10'6/min	Ratio of Vmax to Km for HIV1 reverse transcriptase	CHEMBL2203023
Thymidine kinase, cytosolic	Activity	=	107.0	%	Effect on thymidine kinase in BHK21 (C13) cells using [14C]thymidine at 5 mM after 10 mins by liquid scintillation spectrometer analysis relative to control in presence of Mg2+	CHEMBL3227986
Thymidine kinase, cytosolic	Activity	=	108.0	%	Effect on human cytoplasmic thymidine kinase using [14C]thymidine at 5 mM after 10 mins by liquid scintillation spectrometer analysis relative to control in presence of Mg2+	CHEMBL3227986
Thymidine kinase, mitochondrial	Activity	=	56.0	%	Effect on human mitochondrial thymidine kinase using [14C]thymidine at 5 mM after 10 mins by liquid scintillation spectrometer analysis relative to control in presence of Mg2+	CHEMBL3227986