NA-DB

Compound Info

NAs

Base Info

Cluster

Name

Target

MolWt

NAs.000052

Target name	Tax id
Adenosine A2a receptor	9606.0
GABA transporter 1	9606.0
Serotonin 2c (5-HT2c) receptor	9606.0
Serotonin 2a (5-HT2a) receptor	9606.0
Muscarinic acetylcholine receptor M5	9606.0
Dopamine transporter	9606.0
Beta-2 adrenergic receptor	9606.0
Histamine H1 receptor	9606.0
Opioid receptors; mu/kappa/delta	9606.0
Dopamine D2 receptor	9606.0
Serotonin 4 (5-HT4) receptor	9606.0
Muscarinic acetylcholine receptor M3	9606.0
Equilibrative nucleoside transporter 1	9606.0
Glutamate receptor ionotropic AMPA	9606.0
GABA-A receptor; anion channel	9606.0
Serotonin 6 (5-HT6) receptor	9606.0
Muscarinic acetylcholine receptor M4	9606.0
Dopamine D1 receptor	9606.0
Adenosine receptors; A2a & A2b	9606.0
GABA-B receptor	9606.0
Glutamate receptor ionotropic kainate	9606.0
Adenosine A2b receptor	9606.0
Serotonin 3 (5-HT3) receptor	9606.0
Dopamine D4 receptor	9606.0
Dopamine D5 receptor	9606.0
Adrenergic receptor alpha-1	9606.0
Adenosine A1 receptor	9606.0
Norepinephrine transporter	9606.0
Serotonin transporter	9606.0
Glutamate [NMDA] receptor	9606.0
Beta-1 adrenergic receptor	9606.0
Serotonin 5a (5-HT5a) receptor	9606.0
Dopamine D3 receptor	9606.0
Adenosine receptors; A1 & A2a	9606.0
Adrenergic receptor alpha-2	9606.0
Vesicular acetylcholine transporter	9606.0
Muscarinic acetylcholine receptor M1	9606.0
Muscarinic acetylcholine receptor M2	9606.0
Adenosine A3 receptor	9606.0
Serotonin 1a (5-HT1a) receptor	9606.0

286.343

Chemical Representations
InChI	InChI=1S/C13H18N8/c1-3-4-5-6-9-17-11(14)10-12(18-9)20(2)13(19-10)21-15-7-8-16-21/h7-8H,3-6H2,1-2H3,(H2,14,17,18)
InChI Key	PYUBHJHQYILWFE-UHFFFAOYSA-N
SMILES	CCCCCc1nc(N)c2nc(-n3nccn3)n(C)c2n1
Molecular Formula	C13H18N8

Functional Fragments
Base	Ribose	Phosphate
Unmatch	Match

Calculated Properties
logP	1.259	Computed by RDKit
Heavy Atom Count	21	Computed by RDKit
Ring Count	3	Computed by RDKit
Hydrogen Bond Acceptor Count	8	Computed by RDKit
Hydrogen Bond Donor Count	1	Computed by RDKit
Rotatable Bond Count	5	Computed by RDKit
Topological Polar Surface Area	100.330	Computed by RDKit

Activity Data
Target	Activity type	Relation	Value	Unit	Assay	Source
Adenosine A2a receptor	Ki	=	3.3	nM	Binding affinity towards human Adenosine A2a receptor expressed in HEK293 cells using 6 nM [3H]CGS-21680	CHEMBL1140374
Beta-2 adrenergic receptor	Inhibition	<	10.0	%	Percent inhibition against Beta-2 adrenergic receptor at 1 uM	CHEMBL1140374
GABA-A receptor; anion channel	Inhibition	<	10.0	%	Percent inhibition against central Benzodiazepine receptor at 1 uM	CHEMBL1140374
Dopamine D1 receptor	Inhibition	<	10.0	%	Percent inhibition against Dopamine receptor D1 at 1 uM	CHEMBL1140374
Dopamine D2 receptor	Inhibition	<	10.0	%	Percent inhibition against Dopamine receptor D2 at 1 uM	CHEMBL1140374
Dopamine D3 receptor	Inhibition	<	10.0	%	Percent inhibition against Dopamine receptor D3 at 1 uM	CHEMBL1140374
Dopamine D4 receptor	Inhibition	<	10.0	%	Percent inhibition against Dopamine receptor D4 at 1 uM	CHEMBL1140374
Dopamine D5 receptor	Inhibition	<	10.0	%	Percent inhibition against Dopamine receptor D5 at 1 uM	CHEMBL1140374
GABA-A receptor; anion channel	Inhibition	<	10.0	%	Percent inhibition against GABAA receptor alpha at a compound concentration of 1 uM	CHEMBL1140374
GABA-B receptor	Inhibition	<	10.0	%	Percent inhibition against GABA-B receptor at 1 uM	CHEMBL1140374
GABA transporter 1	Inhibition	<	10.0	%	Percent inhibition against GABA transporter at a compound concentration of 1 uM	CHEMBL1140374
Adenosine receptors; A2a & A2b	Selectivity	=	45.81		Selective binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using [3H]-DPCPX compared to human Adenosine A2a receptor expressed in HEK293 cells using [3H]CGS-21680	CHEMBL1140374
Glutamate receptor ionotropic AMPA	Inhibition	<	10.0	%	Percent inhibition against AMPA receptor at 1 uM	CHEMBL1140374
Glutamate receptor ionotropic kainate	Inhibition	<	10.0	%	Percent inhibition against Kainate receptor at a compound concentration of 1 uM	CHEMBL1140374
Glutamate [NMDA] receptor	Inhibition	<	10.0	%	Percent inhibition against PCP receptor at 1 uM	CHEMBL1140374
Unchecked	Inhibition	<	10.0	%	Percent inhibition against P2X Purinergic receptor at 1 uM	CHEMBL1140374
Unchecked	Inhibition	<	10.0	%	Percent inhibition against P2Y Purinoceptor at 1 uM	CHEMBL1140374
Glutamate [NMDA] receptor	Inhibition	<	10.0	%	Percent inhibition against NMDA receptor at a compound concentration of 1 uM	CHEMBL1140374
Histamine H1 receptor	Inhibition	<	10.0	%	Percent inhibition against Histamine H1 receptor at 1 uM	CHEMBL1140374
Muscarinic acetylcholine receptor M1	Inhibition	<	10.0	%	Percent inhibition against Muscarinic acetylcholine receptor M1 at 1 uM	CHEMBL1140374
Muscarinic acetylcholine receptor M2	Inhibition	<	10.0	%	Percent inhibition against Muscarinic acetylcholine receptor M2 at 1 uM	CHEMBL1140374
Muscarinic acetylcholine receptor M3	Inhibition	<	10.0	%	Percent inhibition against Muscarinic acetylcholine receptor M3 at 1 uM	CHEMBL1140374
Adenosine A2b receptor	Ki	=	153.0	nM	Binding affinity towards human Adenosine A2b receptor expressed in HEK293 cells using 5 nM [3H]DPCPX	CHEMBL1140374
Muscarinic acetylcholine receptor M4	Inhibition	<	10.0	%	Percent inhibition against Muscarinic acetylcholine receptor M4 at 1 uM	CHEMBL1140374
Muscarinic acetylcholine receptor M5	Inhibition	<	10.0	%	Percent inhibition against Muscarinic acetylcholine receptor M5 at 1 uM	CHEMBL1140374
Vesicular acetylcholine transporter	Inhibition	<	10.0	%	Percent inhibition against Acetylcholine transporter at 1 uM	CHEMBL1140374
Opioid receptors; mu/kappa/delta	Inhibition	<	10.0	%	Percent inhibition against Opioid receptor at 1 uM	CHEMBL1140374
Serotonin 1a (5-HT1a) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 1A receptor at 1 uM	CHEMBL1140374
Serotonin 2a (5-HT2a) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 2A receptor at 1 uM	CHEMBL1140374
Serotonin 2c (5-HT2c) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 2C receptor at 1 uM	CHEMBL1140374
Serotonin 3 (5-HT3) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 3 receptor at 1 uM	CHEMBL1140374
Serotonin 5a (5-HT5a) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 5A receptor at 1 uM	CHEMBL1140374
Serotonin 6 (5-HT6) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 6 receptor at 1 uM	CHEMBL1140374
Adenosine A1 receptor	Ki	=	26.2	nM	Binding affinity towards human Adenosine A1 receptor expressed in CHO cells using 1 nM [3H]DPCPX	CHEMBL1140374
Serotonin 4 (5-HT4) receptor	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine 4 receptor at 1 uM	CHEMBL1140374
Norepinephrine transporter	Inhibition	<	10.0	%	Percent inhibition against Norepinephrine transporter at 1 uM nonselective	CHEMBL1140374
Dopamine transporter	Inhibition	<	10.0	%	Percent inhibition against Dopamine transporter at 1 uM	CHEMBL1140374
Serotonin transporter	Inhibition	<	10.0	%	Percent inhibition against 5-hydroxytryptamine transporter at 1 uM nonselective	CHEMBL1140374
Equilibrative nucleoside transporter 1	Inhibition	=	34.0	%	Percent inhibition against ADO transporter at 1 uM nonselective	CHEMBL1140374
Adenosine receptors; A1 & A2a	Selectivity	=	7.84		Selective binding affinity towards human Adenosine A1 receptor expressed in CHO cells using [3H]DPCPX compared to human Adenosine A2a receptor expressed in HEK293 cells using [3H]-CGS-21,680	CHEMBL1140374
Adenosine A3 receptor	Ki	=	760.0	nM	Binding affinity towards human Adenosine A3 receptor expressed in HEK293 cells using 0.1 nM [3H]AB-MECA	CHEMBL1140374
Adrenergic receptor alpha-1	Inhibition	<	10.0	%	Percent inhibition against Alpha-1 adrenergic receptor at 1 uM	CHEMBL1140374
Adrenergic receptor alpha-2	Inhibition	<	10.0	%	Percent inhibition against Alpha-2 adrenergic receptor at 1 uM	CHEMBL1140374
Beta-1 adrenergic receptor	Inhibition	<	10.0	%	Percent inhibition against Beta-1 adrenergic receptor at 1 uM	CHEMBL1140374