NPASS Compound

Natural Product: NPC70940

Natural Product ID	NPC70940
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Dexibuprofen
IUPAC Name	(2S)-2-[4-(2-methylpropyl)phenyl]propanoic acid
Synonyms	Dexibuprofen; IBU-TAB; Neoprofen; Rufen; Seractil
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL175
PubChem CID	39912
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0002551] Phenylpropanoic acids

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 33 33 0 0 0 0 0 0 0 0999 V2000 2.9506 1.2925 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.0503 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 -0.9220 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -0.6432 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -0.9174 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -0.6426 -1.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -0.0871 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 0.1882 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -0.0843 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 0.2085 -0.7605 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1022 -0.6253 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9321 -1.4639 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 -0.4741 1.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6453 1.6708 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 -0.4613 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 2.0800 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 1.5700 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0762 0.9812 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 0.2916 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -1.7957 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 -1.8024 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -1.3573 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -0.8775 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 0.6245 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 0.1455 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6248 -0.0923 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1588 -1.1522 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7204 2.2382 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 2.1025 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3753 1.8234 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 -1.5750 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7013 -0.2598 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 -0.0338 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 2 15 1 0 9 4 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 5 22 1 0 6 23 1 0 8 24 1 0 9 25 1 0 10 26 1 6 13 27 1 0 14 28 1 0 14 29 1 0 14 30 1 0 15 31 1 0 15 32 1 0 15 33 1 0 M END

Standard InCHIKey	HEFNNWSXXWATRW-JTQLQIEISA-N
Standard InCHI	InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1
SMILES	CC(Cc1ccc(cc1)[C@@H](C(=O)O)C)C

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jep.2005.01.054]
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17996677]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31181920]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31418264]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38754641]
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	23
Selectivity	1
Inhibition	17
Potency	27
AC50	69
Activity	2
Imax	3
Ratio IC50	1
Ki	1
Inhibition index	1
Hit score	1
ED50	1
ALT	6
ALB	6
ALP	6
AST	6
BUN	6
CHLORIDE	6
CHOL	6
CK	6
CREAT	6
GLUC	6
PHOS	6
POTASSIUM	6
SODIUM	6
BILI	6
PROT	6
BASOLE	6
EOSLE	6
RBC	6
HCT	6
HGB	6
WBC	6
LYMLE	6
MCH	6
MCHC	6
MCV	6
MONOLE	6
NEUTLE	6
PLAT	6

Activity Type	# Activity
Individual protein	106
Cell line	2
Protein family	4
Protein-protein interaction	1
Single protein	10
Organism	181
Others	9
Protein complex	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	2260.0	nM	PMID[15013005]
NPT325	Individual protein	Cyclooxygenase-2	Ovis aries	IC50	=	265500.0	nM	PMID[15013005]
NPT2749	Individual protein	Acetylcholinesterase	Rattus norvegicus	Inhibition	=	20.0	%	PMID[17126019]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	90.0	%	PMID[17110105]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	Inhibition	=	29.0	%	PMID[17110105]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	2600.0	nM	PMID[18457385]
NPT325	Individual protein	Cyclooxygenase-2	Ovis aries	IC50	=	1500.0	nM	PMID[20804197]
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	3200.0	nM	PMID[20804197]
NPT210	Individual protein	Thyroid stimulating hormone receptor	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	39810.72	nM	PubChem BioAssay data set
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	AC50	=	15848.93	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	105.0	nM	DrugMatrix in vitro pharmacology data
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	98.65	nM	PMID[21602044]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	=	730.0	nM	PMID[21602044]
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	1480.0	nM	PMID[21602044]
NPT3507	Individual protein	Aldo-keto reductase family 1 member C2	Homo sapiens	IC50	=	42400.0	nM	PMID[22877157]
NPT3504	Individual protein	Aldo-keto-reductase family 1 member C3	Homo sapiens	IC50	=	32700.0	nM	PMID[22877157]
NPT3506	Individual protein	Aldo-keto reductase family 1 member C4	Homo sapiens	IC50	>	100000.0	nM	PMID[22877157]
NPT3505	Individual protein	Aldo-keto reductase family 1 member C1	Homo sapiens	IC50	>	100000.0	nM	PMID[22877157]
NPT160	Individual protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT104	Individual protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	151.0	nM	PubChem BioAssay data set
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	4500.0	nM	PMID[32738413]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	=	2460.0	nM	PMID[32738413]
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	4960.0	nM	PMID[32738413]
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	=	16150.0	nM	PMID[32738413]
NPT324	Individual protein	Cyclooxygenase-1	Ovis aries	IC50	>	20000.0	nM	PMID[32738413]
NPT261	Individual protein	Monoamine oxidase A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT108	Individual protein	Estrogen receptor alpha	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT226	Individual protein	Beta-2 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT222	Individual protein	Alpha-2a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT224	Individual protein	Alpha-2c adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT216	Individual protein	Adenosine A1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT264	Individual protein	Muscarinic acetylcholine receptor M3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT243	Individual protein	Dopamine D2 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2879	Individual protein	Equilibrative nucleoside transporter 1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT295	Individual protein	Serotonin transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1464	Individual protein	Phosphodiesterase 4D	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT246	Individual protein	Dopamine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT225	Individual protein	Beta-1 adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT242	Individual protein	Dopamine D1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT217	Individual protein	Adenosine A2a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT263	Individual protein	Muscarinic acetylcholine receptor M2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1788	Individual protein	Alpha-1a adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT303	Individual protein	Vasopressin V1a receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT291	Individual protein	Serotonin 2b (5-HT2b) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT249	Individual protein	Glucocorticoid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT299	Individual protein	Androgen Receptor	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT251	Individual protein	Histamine H1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT223	Individual protein	Alpha-2b adrenergic receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT232	Individual protein	Cannabinoid CB1 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1410	Individual protein	GABA receptor alpha-1 subunit	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT290	Individual protein	Serotonin 2a (5-HT2a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT145	Individual protein	Mu opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT292	Individual protein	Serotonin 2c (5-HT2c) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT262	Individual protein	Muscarinic acetylcholine receptor M1	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT271	Individual protein	Delta opioid receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT239	Individual protein	Cholecystokinin A receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT247	Individual protein	Endothelin receptor ET-A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT244	Individual protein	Dopamine D3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT228	Individual protein	Norepinephrine transporter	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3781	Protein family	Interleukin-8 receptors, CXCR1/CXCR2	Homo sapiens	Inhibition	=	34.0	%	PMID[15974585]
NPT3781	Protein family	Interleukin-8 receptors, CXCR1/CXCR2	Homo sapiens	IC50	=	100.0	nM	PMID[15974585]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	2511.9	nM	PubChem BioAssay data set
NPT796	Individual protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	84921.4	nM	PubChem BioAssay data set
NPT58	Individual protein	Bloom syndrome protein	Homo sapiens	Potency	=	2.8	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	7943.3	nM	PubChem BioAssay data set
NPT713	Individual protein	Bile salt export pump	Homo sapiens	AC50	=	188000.9	nM	PMID[37468498]
NPT5301	Individual protein	Motilin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT987	Individual protein	Histamine H3 receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT1476	Protein family	Cyclooxygenase	Homo sapiens	Selectivity	=	117.5	n.a.	PMID[15013005]
NPT54	Individual protein	Nonstructural protein 1	Influenza A virus	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	946.6	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.369	%	DOI[10.6019/CHEMBL4495564]
NPT98	Individual protein	HERG	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	1.48	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	22.87	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT99	Individual protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT542	Individual protein	Progesterone receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT4358	Individual protein	Type-1 angiotensin II receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29430	Single protein	Neuronal acetylcholine receptor protein alpha-4 subunit	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT794	Individual protein	Endonuclease 4	Escherichia coli K-12	Potency	=	251.2	nM	PubChem BioAssay data set
NPT23191	Single protein	Acid-sensing ion channel 2	Rattus norvegicus	Imax	=	55.0	%	PMID[28949138]
NPT23190	Single protein	Acid-sensing ion channel 1	Rattus norvegicus	Imax	=	95.0	%	PMID[28949138]
NPT23190	Single protein	Acid-sensing ion channel 1	Rattus norvegicus	IC50	=	346736.85	nM	PMID[28949138]
NPT28814	Single protein	Ghrelin receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT5975	Individual protein	Cyclooxygenase-1	Rattus norvegicus	AC50	>	30000.0	nM	PMID[37468498]
NPT92	Individual protein	Serotonin 1a (5-HT1a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT29454	Single protein	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	Homo sapiens	Inhibition	=	0.2986	%	PMID[38318365]
NPT5104	Individual protein	Phosphodiesterase 3A	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT3782	Protein family	Prostaglandin G/H synthase (cyclooxygenase)	Mus musculus	Inhibition	>	99.0	%	PMID[15974585]
NPT5	Individual protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	0.7	nM	PubChem BioAssay data set
NPT62	Individual protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	1901.2	nM	PubChem BioAssay data set
NPT694	Individual protein	UDP-glucuronosyltransferase 1-3	Homo sapiens	Activity	=	83.0	pm/min/mg	PMID[10836148]
NPT49	Individual protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	0.4	nM	PubChem BioAssay data set
NPT23188	Single protein	Amiloride-sensitive cation channel 3	Rattus norvegicus	IC50	=	309029.54	nM	PMID[28949138]
NPT23188	Single protein	Amiloride-sensitive cation channel 3	Rattus norvegicus	Imax	=	85.0	%	PMID[28949138]
NPT30151	Single protein	Melanocortin receptor 3	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT543	Individual protein	Pregnane X receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT425	Individual protein	Serotonin 3a (5-HT3a) receptor	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell line	HT-29	Homo sapiens	IC50	>	1000000.0	nM	PMID[17110105]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	795000.0	nM	PMID[17110105]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition index	=	0.505	n.a.	DOI[10.1101/2020.04.03.023846]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	7.67	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.05761	n.a.	DOI[10.1101/2020.04.21.054387]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.04	%	DOI[10.6019/CHEMBL4495565]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	14581.0	nM	PubChem BioAssay data set
NPT29392	Protein complex	Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2	Homo sapiens	AC50	>	30000.0	nM	PMID[37468498]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2984.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	21313.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.1	n.a.	PMID[20804197]
NPT2	Others	Unspecified	n.a.	Potency	=	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Ki	=	44.4	nM	PMID[21802289]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	3662.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	68.7	%	PMID[21602044]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	53.0	%	DOI[10.1007/s00044-011-9726-x]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	7.08	mg.kg-1	PMID[15013005]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	55.64	%	PMID[17481895]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	23.9	%	PMID[20804197]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	30.3	%	PMID[20804197]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	29.5	%	PMID[21602044]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	41.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	37700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	411.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	62.83	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	151.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	711.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	123.5	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	5.5	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1826.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	112.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	7.03	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	148.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	5.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	68500.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	1.52	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.98	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6960000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	44.65	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	136200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	9830.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	76.48	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	19.57	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	304700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	64.22	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.13	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	18.6	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1217170.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	42.17	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	419.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	66.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	166.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.17	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	663.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	148.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	5.8	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1968.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	118.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.47	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	148.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	5.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	67700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	1.35	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.43	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	44.35	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	139800.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	9450.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	80.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	20.1	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	315200.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.72	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.37	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	14.05	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1298000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	40.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	35700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	328.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	61.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	133.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	710.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	116.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	6.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1703.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	116.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.3	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	150.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	3.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	63300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	1.63	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.33	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	7190000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	45.6	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	143700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	11000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	73.1	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	19.97	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	314700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.43	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.23	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	22.3	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1212330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	34.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	35000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	320.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	59.67	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	156.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	703.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	96.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	5.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1863.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	120.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.2	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	149.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	3.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	62700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	1.23	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.3	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6820000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	42.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	133700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	76.73	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	19.6	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	316700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.83	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.2	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	18.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1398330.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	27.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	30700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	187.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	62.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	130.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	102.67	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	643.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	131.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	6.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1633.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	130.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.87	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	54300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	2.57	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	6560000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	40.9	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	127700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	9600.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	49.2	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	19.4	pg	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	311300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.27	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	3.93	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	43.17	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1527000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	14.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	25300.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	212.33	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	38.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	96.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	105.33	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	693.3	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	73.0	U.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	4.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1650.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	97.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.77	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.0	mEq.L-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	44700.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	1.1	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.83	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	4370000.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	27.87	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	85000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	20230.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	58.13	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	305000.0	ug.mL-1	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.67	fL	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	4.8	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	33.37	%	DOI[10.6019/CHEMBL3885881]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1672670.0	cells.uL-1	DOI[10.6019/CHEMBL3885881]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Mus musculus	Brain	Drug uptake	=	43.06	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	126.87	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	339.85	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	720.99	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	1131.67	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	999.25	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	1344.34	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	41.47	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	122.64	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	250.88	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	612.98	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	597.82	ng/g	PMID[21602044]
Mus musculus	Brain	Drug uptake	=	1256.97	ng/g	PMID[21602044]

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC70940 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	26470
0.1-0.2	22033
0.2-0.3	1286
0.3-0.4	63
0.4-0.5	2
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC274455
1.0	High Similarity	NPC86670
0.5806	Remote Similarity	NPC322387

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC70940 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	3308
0.1-0.2	5234
0.2-0.3	554
0.3-0.4	43
0.4-0.5	4
0.5-0.6	2
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD1089	Phase 4
1.0	High Similarity	NPD1090	Phase 4
0.6585	Remote Similarity	NPD1086	Approved
0.641	Remote Similarity	NPD1693	Phase 4
0.6061	Remote Similarity	NPD1087	Approved
0.5938	Remote Similarity	NPD1088	Approved
0.5882	Remote Similarity	NPD800	Phase 4

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data