NPASS Compound

Structure

CID255550 OpenBabel06191716062D 22 22 0 0 0 0 0 0 0 0999 V2000 9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 3 0 0 0 18 21 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	305.2
Volume:	335.513
LogP:	3.211
LogD:	3.525
LogS:	-3.689
# Rotatable Bonds:	10
TPSA:	58.56
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	1
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.539
Synthetic Accessibility Score:	2.19
Fsp3:	0.5
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.569
MDCK Permeability:	2.770595165202394e-05
Pgp-inhibitor:	0.002
Pgp-substrate:	0.006
Human Intestinal Absorption (HIA):	0.021
20% Bioavailability (F20%):	0.886
30% Bioavailability (F30%):	0.919

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.075
Plasma Protein Binding (PPB):	98.9223861694336%
Volume Distribution (VD):	0.324
Pgp-substrate:	1.5337800979614258%

ADMET: Metabolism

CYP1A2-inhibitor:	0.707
CYP1A2-substrate:	0.847
CYP2C19-inhibitor:	0.861
CYP2C19-substrate:	0.805
CYP2C9-inhibitor:	0.71
CYP2C9-substrate:	0.942
CYP2D6-inhibitor:	0.837
CYP2D6-substrate:	0.882
CYP3A4-inhibitor:	0.899
CYP3A4-substrate:	0.242

ADMET: Excretion

Clearance (CL):	6.629
Half-life (T1/2):	0.904

ADMET: Toxicity

hERG Blockers:	0.047
Human Hepatotoxicity (H-HT):	0.383
Drug-inuced Liver Injury (DILI):	0.052
AMES Toxicity:	0.021
Rat Oral Acute Toxicity:	0.051
Maximum Recommended Daily Dose:	0.063
Skin Sensitization:	0.644
Carcinogencity:	0.03
Eye Corrosion:	0.004
Eye Irritation:	0.057
Respiratory Toxicity:	0.035

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC255550

Natural Product ID:	NPC255550
*Common Name:**	Capsaicin
IUPAC Name:	(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide
Synonyms:	Capsaicin; Qutenza; Zacin; Zostrix; Zostrix HP
Standard InCHIKey:	YKPUWZUDDOIDPM-SOFGYWHQSA-N
Standard InCHI:	InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
SMILES:	CC(C)/C=C/CCCCC(=NCc1ccc(c(c1)OC)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL294199
PubChem CID:	1548943
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0002448] Benzenoids [CHEMONTID:0000134] Phenols [CHEMONTID:0000190] Methoxyphenols

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1246/bcsj.30.618]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12932131]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20460582]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24813739]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[25172746]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27466882]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8910532]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23628.1	Imperata cylindrica var. major	Varieties	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23628.1	Imperata cylindrica var. major	Varieties	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24552	Capsicum frutescens	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO16501	Capsicum annuum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29314	Mangifera indica	Species	Anacardiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8874	Glehnia littoralis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19468	Madia sativa	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1320	Thalictrum ichangense	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2028	Campsis grandiflora	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18790	Streptomyces roseofulvus	Species	Streptomycetaceae	Bacteria	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	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO16501	NPC255550	Other (raw)	Fruit	900	10	1790	mg/100g	Database [DUKE]
NPO16501	NPC255550	Raw	Fruit	400	400	400	mg/100g	Database [DUKE]
NPO16501	NPC255550	Raw	Resin, Exudate, Sap	63400	63400	63400	mg/100g	Database [DUKE]
NPO16501	NPC255550	Raw	Tissue Culture	0.059	0.059	0.059	mg/100g	Database [DUKE]

☑ 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
EC50	32
ED50	7
IC50	27
Ki	14
LD50	3
MIC	2
Others	197
Potency	76

Activity Type	# Activity
Cell Line	13
CELL-LINE	1
Individual Protein	114
LIPID	3
Organism	179
Others	37
PHENOTYPE	1
Protein Family	6
Protein-Protein Interaction	3
SINGLE PROTEIN	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT5472	Individual Protein	Tyrosyl-tRNA synthetase	Homo sapiens	Ki	=	42000.0	nM	PMID[467846]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Ki	=	2000.0	nM	PMID[467847]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1800.0	nM	PMID[467850]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	EC50	=	44.8	nM	PMID[467850]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1700.0	nM	PMID[467850]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Response	=	65.4	%	PMID[467852]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	19.95	nM	PMID[467852]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Ki	=	2000.0	nM	PMID[467853]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Hill coefficient	=	2.0	n.a.	PMID[467853]
NPT3118	Cell Line	Cell line	Homo sapiens	ED50	=	3.0	ug	PMID[467854]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	40.0	nM	PMID[467855]
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	3800.0	nM	PMID[467856]
NPT4064	Individual Protein	Hormone-sensitive lipase	Rattus norvegicus	Inhibition	=	33.0	%	PMID[467857]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1808.0	nM	PMID[467858]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	EC50	=	44.8	nM	PMID[467858]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	20.0	nM	PMID[467859]
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[467859]
NPT1287	Individual Protein	Cannabinoid CB2 receptor	Homo sapiens	Ki	>	10000.0	nM	PMID[467859]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	40.0	nM	PMID[467861]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	2.512	nM	PMID[467863]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Emax	=	97.0	%	PMID[467863]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Activity	=	0.01	uM	PMID[467864]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Ki	=	6.0	nM	PMID[467865]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	IC50	=	19.0	nM	PMID[467865]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	35481.3	nM	PMID[467867]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PMID[467867]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[467868]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PMID[467868]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	89125.1	nM	PMID[467868]
NPT583	Individual Protein	Inositol monophosphatase 1	Rattus norvegicus	Potency	=	2818.4	nM	PMID[467868]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	31622.8	nM	PMID[467868]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	31622.8	nM	PMID[467867]
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	79432.8	nM	PMID[467867]
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	3981.1	nM	PMID[467867]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PMID[467869]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	39810.7	nM	PMID[467867]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	2511.9	nM	PMID[467867]
NPT61	Individual Protein	Beta-glucocerebrosidase	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[467868]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	756.9	nM	PMID[467874]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[467876]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[467867]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	100000.0	nM	PMID[467874]
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	1551.0	nM	PMID[467878]
NPT208	Individual Protein	Cytochrome P450 1A2	Homo sapiens	IC50	=	3000.0	nM	PMID[467878]
NPT1534	Individual Protein	Transient receptor potential cation channel subfamily A member 1	Rattus norvegicus	Efficacy	=	100.0	%	PMID[467880]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	3.9	nM	PMID[467880]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Efficacy	=	78.6	%	PMID[467880]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Potency	n.a.	6.5	nM	PMID[467874]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Potency	n.a.	32.1	nM	PMID[467874]
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency	n.a.	9074.3	nM	PMID[467877]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Potency	n.a.	91.2	nM	PMID[467881]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	30637.9	nM	PMID[467882]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	42163.2	nM	PMID[467867]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[467874]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency	n.a.	33491.5	nM	PMID[467867]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-6.53	%	PMID[467883]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	11.4	%	PMID[467884]
NPT4515	Individual Protein	NADH-ubiquinone oxidoreductase chain 1	Bos taurus	IC50	=	52480.75	nM	PMID[467886]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	8912.5	nM	PMID[467887]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29855.4	nM	PMID[467888]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[467889]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29855.4	nM	PMID[467890]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[467887]
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	>	100000.0	nM	PMID[467891]
NPT1885	Individual Protein	Transient receptor potential cation channel subfamily M member 8	Mus musculus	IC50	=	28000.0	nM	PMID[467891]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	10870.7	nM	PMID[467882]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[467867]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Efficacy	=	78.6	%	PMID[467895]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	IC50	=	8.0	nM	PMID[467895]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[467895]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Activity	=	-497.0	pA/pF	PMID[467896]
NPT2592	Individual Protein	Voltage-gated potassium channel subunit Kv1.1	Homo sapiens	IC50	=	29000.0	nM	PMID[467899]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Ki	=	1140.0	nM	PMID[467901]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Ki	=	2530.0	nM	PMID[467901]
NPT2794	Individual Protein	Quinolone resistance protein norA	Staphylococcus aureus	FC	=	2.0	n.a.	PMID[467903]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Ratio	=	1.885	n.a.	PMID[467904]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	49410.0	nM	PMID[467904]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50000.0	nM	PMID[467904]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	49970.0	nM	PMID[467904]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	870.0	nM	PMID[467906]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	FC	=	1.13	n.a.	PMID[467906]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	FC	=	2.81	n.a.	PMID[467906]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Ratio	=	6.09	n.a.	PMID[467906]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	870.96	nM	PMID[467906]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	1000.0	nM	PMID[467907]
NPT2297	Cell Line	ASPC1	Homo sapiens	Inhibition	=	73.0	%	PMID[467910]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	EC50	=	2320.0	nM	PMID[467911]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Ki	=	1070.0	nM	PMID[467912]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	25.9	nM	PMID[467912]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	Ki	=	1810.0	nM	PMID[467912]
NPT468	Individual Protein	Vanilloid receptor	Rattus norvegicus	EC50	=	44.8	nM	PMID[467912]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	>	100000.0	nM	PMID[467913]
NPT169	Cell Line	B16-F10	Mus musculus	IC50	>	100000.0	nM	PMID[467913]
NPT1383	Cell Line	A2058	Homo sapiens	IC50	>	100000.0	nM	PMID[467913]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	7.2	nM	PMID[467913]
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	56000.0	nM	PMID[467915]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	EC50	=	14020.0	nM	PMID[467916]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	Efficacy	=	79.0	%	PMID[467923]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	5.3	nM	PMID[467923]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	IC50	=	8.0	nM	PMID[467923]
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	>	200000.0	nM	PMID[467924]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Activity	=	11.0	%	PMID[467924]
NPT439	Individual Protein	Butyrylcholinesterase	Homo sapiens	Inhibition	=	20.0	%	PMID[467924]
NPT232	Individual Protein	Cannabinoid CB1 receptor	Homo sapiens	Ki	>	5600.0	nM	PMID[467925]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	30200.0	nM	PMID[467925]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	120000.0	nM	PMID[467925]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	281.3	mm3	PMID[467925]
NPT472	Individual Protein	Vanilloid receptor	Homo sapiens	EC50	=	44.8	nM	PMID[467927]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	6001.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	33469.3	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	47276.7	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	15074.3	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	6740	nM	PubChem BioAssay data set
NPT939	Protein Family	Vanilloid receptor	Rattus norvegicus	EC50	=	300.0	nM	PMID[467841]
NPT939	Protein Family	Vanilloid receptor	Rattus norvegicus	EC50	=	300.0	nM	PMID[467842]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	260.0	nM	PMID[467842]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	15.0	umol.kg-1	PMID[467842]
NPT939	Protein Family	Vanilloid receptor	Rattus norvegicus	EC50	=	30.0	nM	PMID[467843]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BP	=	-49.5	mmHg	PMID[467844]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	DOSE	=	0.001	mg.kg-1	PMID[467844]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	300.0	nM	PMID[467845]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	260.0	nM	PMID[467845]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	15.0	umol.kg-1	PMID[467845]
NPT939	Protein Family	Vanilloid receptor	Rattus norvegicus	EC50	=	300.0	nM	PMID[467847]
NPT939	Protein Family	Vanilloid receptor	Rattus norvegicus	EC50	=	300.0	nM	PMID[467848]
NPT938	Organism	Cavia porcellus	Cavia porcellus	EC50	=	260.0	nM	PMID[467848]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	15.0	umol.kg-1	PMID[467848]
NPT939	Protein Family	Vanilloid receptor	Rattus norvegicus	EC50	=	300.0	nM	PMID[467849]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	10.3	umol.kg-1	PMID[467849]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	962.0	umol.kg-1	PMID[467849]
NPT32	Organism	Mus musculus	Mus musculus	ED50	=	5.72	umol.kg-1	PMID[467849]
NPT938	Organism	Cavia porcellus	Cavia porcellus	Dose	=	0.018	uM kg-1	PMID[467849]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EC50	=	300.0	nM	PMID[467851]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	0.099	mg/ml	PMID[467860]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	39810.7	nM	PMID[467866]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	22387.2	nM	PMID[467868]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[467869]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	1995.3	nM	PMID[467866]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	15848.9	nM	PMID[467868]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	28183.8	nM	PMID[467867]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	22387.2	nM	PMID[467870]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	31622.8	nM	PMID[467867]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	158489.3	nM	PMID[467866]
NPT2	Others	Unspecified		Potency	=	12589.3	nM	PMID[467867]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[467867]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	19011.5	nM	PMID[467877]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[467874]
NPT99	Individual Protein	Peroxisome proliferator-activated receptor gamma	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[467876]
NPT20596	PHENOTYPE	Hepatotoxicity	n.a.	DILI positive/negative	=	0.0	n.a.	PMID[467879]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	6.29	%	PMID[467883]
NPT5473	Organism	Diaprepes abbreviatus	Diaprepes abbreviatus	Activity	=	1.02	cm2	PMID[467885]
NPT5474	Organism	Schistocerca americana	Schistocerca americana	Activity	=	1.08	cm2	PMID[467885]
NPT2	Others	Unspecified		IC50	=	16982.44	nM	PMID[467886]
NPT2	Others	Unspecified		IC50	=	134896.29	nM	PMID[467886]
NPT2	Others	Unspecified		Inhibition	=	20.0	%	PMID[467886]
NPT610	Others	Molecular identity unknown		Potency	n.a.	39810.7	nM	PMID[467876]
NPT610	Others	Molecular identity unknown		Potency	n.a.	25118.9	nM	PMID[467867]
NPT2	Others	Unspecified		Potency	n.a.	25118.9	nM	PMID[467887]
NPT2	Others	Unspecified		Potency	n.a.	39810.7	nM	PMID[467887]
NPT2	Others	Unspecified		Potency	n.a.	35481.3	nM	PMID[467887]
NPT2	Others	Unspecified		Potency	n.a.	1412.5	nM	PMID[467889]
NPT2709	Organism	Bacillus subtilis subsp. subtilis str. 168	Bacillus subtilis subsp. subtilis str. 168	MIC	=	63000.0	nM	PMID[467893]
NPT77	Individual Protein	Transthyretin	Homo sapiens	Inhibition	<	20.0	%	PMID[467894]
NPT2	Others	Unspecified		Potency	n.a.	44668.4	nM	PMID[467887]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	40.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	42700.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	433.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	75.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	150.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25330000.0	nM	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	104.67	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	570.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	554.67	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	1.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1776.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	121.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	124.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.02	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.37	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.3	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	59000.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	15.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASO	=	0.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	231.67	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12823.67	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	176.33	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	735.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BASOLE	=	0.0	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5550000.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.43	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	129700.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13970.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.0	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.37	pg	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	376300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.03	fL	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	5.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.0	/100WBC	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1334000.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	50.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	41000.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	314.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	93.67	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	183.3	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	24330000.0	nM	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	107.67	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	680.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	629.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.1	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1530.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	471.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	126.3	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.84	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	145.1	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	62000.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	17.3	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	118.67	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	14371.67	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	374.33	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1135.33	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.67	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5310000.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.03	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	125300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	16000.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	89.67	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.6	pg	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	379300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	62.17	fL	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	2.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	7.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1256670.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	44.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	43300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	316.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	71.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	173.3	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	27670000.0	nM	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	103.5	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	756.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	217.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CREAT	=	2.2	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1416.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	119.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.5	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	116.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	5.75	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	147.2	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	2.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	61300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	11.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	0.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	7477.33	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	60.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	496.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	0.0	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5280000.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	33.53	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	127000.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	8030.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	92.67	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	24.13	pg	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	379000.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	63.63	fL	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	1.0	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	6.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBCNUC	=	0.33	/100WBC	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1342330.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALT	=	52.67	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALB	=	40700.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ALP	=	391.0	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AST	=	83.67	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BUN	=	180.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CO2	=	25670000.0	nM	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHLORIDE	=	105.33	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CHOL	=	620.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CK	=	166.33	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	GLUC	=	1770.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LDH	=	115.67	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LIPASE	=	8.67	U.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PHOS	=	131.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	POTASSIUM	=	6.01	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	SODIUM	=	146.17	mEq.L-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	BILI	=	1.7	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PROT	=	60300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	URATE	=	18.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOS	=	117.33	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYM	=	12147.67	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONO	=	58.67	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTSG	=	1243.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	EOSLE	=	1.0	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	RBC	=	5710000.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HCT	=	34.97	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	HGB	=	133300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	WBC	=	13570.0	cells.uL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LYMLE	=	88.67	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCH	=	23.4	pg	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCHC	=	381300.0	ug.mL-1	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MCV	=	61.27	fL	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	MONOLE	=	0.33	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	NEUTLE	=	10.0	%	PMID[467897]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	PLAT	=	1274000.0	cells.uL-1	PMID[467897]
NPT713	Individual Protein	Bile salt export pump	Homo sapiens	IC50	<	10000.0	nM	PMID[467900]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	LD50	=	161.2	mg.kg-1	PMID[467904]
NPT21750	LIPID	Lipid bilayer	n.a.	Activity	=	18.0	uM	PMID[467905]
NPT27	Others	Unspecified		Stability	=	100.0	%	PMID[467907]
NPT27	Others	Unspecified		Stability	=	96.0	%	PMID[467907]
NPT27	Others	Unspecified		Stability	=	99.3	%	PMID[467907]
NPT27	Others	Unspecified		Stability	=	99.0	%	PMID[467907]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.12	%	PMID[467908]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Hit score	=	0.1538	n.a.	PMID[467909]
NPT27	Others	Unspecified		LD50	=	7.5	mg.kg-1	PMID[467912]
NPT27	Others	Unspecified		LD50	=	118.8	mg.kg-1	PMID[467912]
NPT24765	CELL-LINE	SK-MEL-25	Homo sapiens	IC50	>	100000.0	nM	PMID[467913]
NPT2	Others	Unspecified		IC50	>	100000.0	nM	PMID[467913]
NPT2	Others	Unspecified		EC50	=	16370.0	nM	PMID[467916]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	26.63	%	PMID[467917]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.12	%	PMID[467918]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[467920]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[467920]
NPT21750	LIPID	Lipid bilayer	n.a.	deltaG	=	-0.5	kcal/mol	PMID[467921]
NPT21750	LIPID	Lipid bilayer	n.a.	deltaG	=	-0.6	kcal/mol	PMID[467921]
NPT35	Others	n.a.		IC50	=	50300.0	nM	PMID[467924]
NPT27	Others	Unspecified		permeability	=	10.3	10^-6 cm/s	PMID[467924]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	50.0	ug.mL-1	PMID[467926]
NPT2	Others	Unspecified		Potency	n.a.	33491.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	47276.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	60011.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21293	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	29849.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	16774.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15074.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	23710.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	18821.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	53045.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	3346.9	nM	PubChem BioAssay data set

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC255550 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	192
0.1-0.2	1869
0.2-0.3	10225
0.3-0.4	7911
0.4-0.5	7092
0.5-0.6	10543
0.6-0.7	3884
0.7-0.8	878
0.8-0.85	71
0.85-0.9	20
0.9-0.95	4
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC308885
0.9762	High Similarity	NPC218530
0.976	High Similarity	NPC130595
0.976	High Similarity	NPC93882
0.9683	High Similarity	NPC285078
0.9683	High Similarity	NPC6854
0.9683	High Similarity	NPC313737
0.9286	High Similarity	NPC153990
0.907	High Similarity	NPC114102
0.9062	High Similarity	NPC155838
0.9	High Similarity	NPC214869
0.8992	High Similarity	NPC52029
0.8992	High Similarity	NPC35961
0.8992	High Similarity	NPC195749
0.8837	High Similarity	NPC186898
0.8837	High Similarity	NPC251571
0.876	High Similarity	NPC301713
0.8651	High Similarity	NPC53596
0.8651	High Similarity	NPC289330
0.8651	High Similarity	NPC17388
0.8651	High Similarity	NPC160120
0.8651	High Similarity	NPC471308
0.8601	High Similarity	NPC275027
0.8529	High Similarity	NPC204848
0.8529	High Similarity	NPC312770
0.8529	High Similarity	NPC41473
0.8529	High Similarity	NPC14600
0.8529	High Similarity	NPC160607
0.8527	High Similarity	NPC13020
0.8527	High Similarity	NPC140359
0.8473	Intermediate Similarity	NPC251466
0.8467	Intermediate Similarity	NPC299583
0.8467	Intermediate Similarity	NPC296898
0.845	Intermediate Similarity	NPC471315
0.845	Intermediate Similarity	NPC471314
0.8409	Intermediate Similarity	NPC191302
0.8397	Intermediate Similarity	NPC246133
0.8397	Intermediate Similarity	NPC170583
0.8397	Intermediate Similarity	NPC71105
0.8397	Intermediate Similarity	NPC152186
0.8397	Intermediate Similarity	NPC182147
0.8397	Intermediate Similarity	NPC207541
0.8333	Intermediate Similarity	NPC156944
0.8321	Intermediate Similarity	NPC131204
0.8321	Intermediate Similarity	NPC301050
0.8321	Intermediate Similarity	NPC300955
0.832	Intermediate Similarity	NPC142599
0.8286	Intermediate Similarity	NPC100478
0.8286	Intermediate Similarity	NPC222039
0.8276	Intermediate Similarity	NPC52475
0.8271	Intermediate Similarity	NPC291449
0.8271	Intermediate Similarity	NPC41331
0.8271	Intermediate Similarity	NPC157740
0.8271	Intermediate Similarity	NPC172403
0.8271	Intermediate Similarity	NPC99798
0.8239	Intermediate Similarity	NPC5462
0.8219	Intermediate Similarity	NPC18614
0.8211	Intermediate Similarity	NPC246358
0.8211	Intermediate Similarity	NPC7097
0.8211	Intermediate Similarity	NPC233731
0.8211	Intermediate Similarity	NPC36108
0.8209	Intermediate Similarity	NPC246974
0.8209	Intermediate Similarity	NPC147247
0.8148	Intermediate Similarity	NPC470706
0.814	Intermediate Similarity	NPC268572
0.8125	Intermediate Similarity	NPC321505
0.8125	Intermediate Similarity	NPC283468
0.8125	Intermediate Similarity	NPC115144
0.8125	Intermediate Similarity	NPC277857
0.8125	Intermediate Similarity	NPC179825
0.8125	Intermediate Similarity	NPC191376
0.8088	Intermediate Similarity	NPC329595
0.8088	Intermediate Similarity	NPC326599
0.808	Intermediate Similarity	NPC156840
0.808	Intermediate Similarity	NPC8547
0.808	Intermediate Similarity	NPC166837
0.808	Intermediate Similarity	NPC78918
0.808	Intermediate Similarity	NPC173746
0.808	Intermediate Similarity	NPC257124
0.808	Intermediate Similarity	NPC139617
0.8074	Intermediate Similarity	NPC469977
0.8069	Intermediate Similarity	NPC147390
0.8069	Intermediate Similarity	NPC246587
0.8069	Intermediate Similarity	NPC428
0.8069	Intermediate Similarity	NPC135538
0.8069	Intermediate Similarity	NPC476571
0.8069	Intermediate Similarity	NPC24233
0.8067	Intermediate Similarity	NPC329837
0.8062	Intermediate Similarity	NPC122009
0.8014	Intermediate Similarity	NPC103379
0.8014	Intermediate Similarity	NPC477565
0.8014	Intermediate Similarity	NPC477838
0.8014	Intermediate Similarity	NPC477837
0.8	Intermediate Similarity	NPC310338
0.8	Intermediate Similarity	NPC43275
0.8	Intermediate Similarity	NPC281298
0.7986	Intermediate Similarity	NPC185838
0.7984	Intermediate Similarity	NPC164386
0.7984	Intermediate Similarity	NPC120075
0.7945	Intermediate Similarity	NPC470935
0.7945	Intermediate Similarity	NPC153644
0.7945	Intermediate Similarity	NPC471032
0.7943	Intermediate Similarity	NPC231572
0.7939	Intermediate Similarity	NPC165133
0.7939	Intermediate Similarity	NPC242885
0.7939	Intermediate Similarity	NPC232316
0.7939	Intermediate Similarity	NPC227217
0.7939	Intermediate Similarity	NPC117780
0.7939	Intermediate Similarity	NPC56214
0.7939	Intermediate Similarity	NPC95614
0.7923	Intermediate Similarity	NPC470626
0.7917	Intermediate Similarity	NPC294249
0.7914	Intermediate Similarity	NPC473463
0.7905	Intermediate Similarity	NPC277669
0.7905	Intermediate Similarity	NPC127402
0.7905	Intermediate Similarity	NPC76213
0.7895	Intermediate Similarity	NPC298486
0.7883	Intermediate Similarity	NPC160193
0.7879	Intermediate Similarity	NPC183262
0.7879	Intermediate Similarity	NPC83279
0.7877	Intermediate Similarity	NPC476151
0.7872	Intermediate Similarity	NPC254610
0.7872	Intermediate Similarity	NPC193528
0.7863	Intermediate Similarity	NPC311595
0.7863	Intermediate Similarity	NPC24474
0.7852	Intermediate Similarity	NPC133011
0.7852	Intermediate Similarity	NPC82285
0.7846	Intermediate Similarity	NPC293619
0.7838	Intermediate Similarity	NPC220858
0.7838	Intermediate Similarity	NPC97221
0.7838	Intermediate Similarity	NPC151895
0.7838	Intermediate Similarity	NPC192768
0.7838	Intermediate Similarity	NPC88249
0.7823	Intermediate Similarity	NPC231705
0.7821	Intermediate Similarity	NPC66573
0.782	Intermediate Similarity	NPC38996
0.782	Intermediate Similarity	NPC160380
0.7803	Intermediate Similarity	NPC263835
0.78	Intermediate Similarity	NPC477564
0.78	Intermediate Similarity	NPC2295
0.7795	Intermediate Similarity	NPC195873
0.7786	Intermediate Similarity	NPC284855
0.7786	Intermediate Similarity	NPC282477
0.777	Intermediate Similarity	NPC207824
0.777	Intermediate Similarity	NPC60538
0.7769	Intermediate Similarity	NPC221049
0.7761	Intermediate Similarity	NPC85488
0.776	Intermediate Similarity	NPC227894
0.7748	Intermediate Similarity	NPC295691
0.7748	Intermediate Similarity	NPC2413
0.7748	Intermediate Similarity	NPC127674
0.7748	Intermediate Similarity	NPC189266
0.7748	Intermediate Similarity	NPC184026
0.7748	Intermediate Similarity	NPC5238
0.7748	Intermediate Similarity	NPC204828
0.7748	Intermediate Similarity	NPC193949
0.7748	Intermediate Similarity	NPC249797
0.7748	Intermediate Similarity	NPC278799
0.7748	Intermediate Similarity	NPC39701
0.7748	Intermediate Similarity	NPC110416
0.7748	Intermediate Similarity	NPC107602
0.7748	Intermediate Similarity	NPC207757
0.7748	Intermediate Similarity	NPC276588
0.7748	Intermediate Similarity	NPC54379
0.7748	Intermediate Similarity	NPC172765
0.7748	Intermediate Similarity	NPC469817
0.7744	Intermediate Similarity	NPC269843
0.7744	Intermediate Similarity	NPC60962
0.7744	Intermediate Similarity	NPC158949
0.7744	Intermediate Similarity	NPC14007
0.7744	Intermediate Similarity	NPC224814
0.7744	Intermediate Similarity	NPC207613
0.7744	Intermediate Similarity	NPC189844
0.7744	Intermediate Similarity	NPC109083
0.7734	Intermediate Similarity	NPC165646
0.7717	Intermediate Similarity	NPC137685
0.7717	Intermediate Similarity	NPC474149
0.771	Intermediate Similarity	NPC259638
0.771	Intermediate Similarity	NPC86947
0.771	Intermediate Similarity	NPC39793
0.7708	Intermediate Similarity	NPC275150
0.7704	Intermediate Similarity	NPC280704
0.7704	Intermediate Similarity	NPC317769
0.7704	Intermediate Similarity	NPC31344
0.7698	Intermediate Similarity	NPC476570
0.7697	Intermediate Similarity	NPC147091
0.7692	Intermediate Similarity	NPC303370
0.7687	Intermediate Similarity	NPC324571
0.7687	Intermediate Similarity	NPC343720
0.7687	Intermediate Similarity	NPC54872
0.7687	Intermediate Similarity	NPC211992
0.7687	Intermediate Similarity	NPC476343
0.7687	Intermediate Similarity	NPC70752
0.7687	Intermediate Similarity	NPC262156
0.7687	Intermediate Similarity	NPC473853
0.7687	Intermediate Similarity	NPC312675
0.7687	Intermediate Similarity	NPC184651
0.7687	Intermediate Similarity	NPC201777
0.7687	Intermediate Similarity	NPC113865
0.7687	Intermediate Similarity	NPC470212

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC255550 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	148
0.1-0.2	730
0.2-0.3	1171
0.3-0.4	2139
0.4-0.5	2596
0.5-0.6	1609
0.6-0.7	629
0.7-0.8	121
0.8-0.85	3
0.85-0.9	1
0.9-0.95	0
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3145	Approved
1.0	High Similarity	NPD3144	Approved
0.976	High Similarity	NPD2674	Phase 3
0.8613	High Similarity	NPD7153	Discontinued
0.8467	Intermediate Similarity	NPD2161	Phase 2
0.8125	Intermediate Similarity	NPD4123	Phase 3
0.8099	Intermediate Similarity	NPD6331	Phase 2
0.808	Intermediate Similarity	NPD228	Approved
0.803	Intermediate Similarity	NPD2337	Clinical (unspecified phase)
0.797	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.7852	Intermediate Similarity	NPD4675	Approved
0.7852	Intermediate Similarity	NPD4678	Approved
0.7785	Intermediate Similarity	NPD824	Approved
0.7755	Intermediate Similarity	NPD4739	Approved
0.7704	Intermediate Similarity	NPD1669	Approved
0.7703	Intermediate Similarity	NPD7526	Approved
0.7703	Intermediate Similarity	NPD52	Approved
0.7703	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7681	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7655	Intermediate Similarity	NPD3060	Approved
0.7647	Intermediate Similarity	NPD2922	Phase 1
0.7639	Intermediate Similarity	NPD3656	Approved
0.7603	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7597	Intermediate Similarity	NPD9377	Approved
0.7597	Intermediate Similarity	NPD9379	Approved
0.7586	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7574	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7571	Intermediate Similarity	NPD5718	Phase 2
0.7564	Intermediate Similarity	NPD7201	Clinical (unspecified phase)
0.7537	Intermediate Similarity	NPD2667	Approved
0.7537	Intermediate Similarity	NPD2668	Approved
0.7532	Intermediate Similarity	NPD4083	Discontinued
0.7518	Intermediate Similarity	NPD839	Approved
0.7518	Intermediate Similarity	NPD840	Approved
0.7517	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7517	Intermediate Similarity	NPD1375	Discontinued
0.75	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD2157	Approved
0.7482	Intermediate Similarity	NPD1712	Approved
0.7468	Intermediate Similarity	NPD5772	Approved
0.7468	Intermediate Similarity	NPD5773	Approved
0.7467	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7465	Intermediate Similarity	NPD1558	Phase 1
0.745	Intermediate Similarity	NPD4357	Discontinued
0.7436	Intermediate Similarity	NPD7833	Phase 2
0.7436	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD4055	Discovery
0.7436	Intermediate Similarity	NPD5604	Discontinued
0.7436	Intermediate Similarity	NPD7831	Phase 2
0.7432	Intermediate Similarity	NPD5241	Discontinued
0.7431	Intermediate Similarity	NPD6895	Approved
0.7431	Intermediate Similarity	NPD6896	Approved
0.7417	Intermediate Similarity	NPD2122	Discontinued
0.7415	Intermediate Similarity	NPD4162	Approved
0.7415	Intermediate Similarity	NPD5177	Phase 3
0.7405	Intermediate Similarity	NPD5283	Phase 1
0.7394	Intermediate Similarity	NPD7477	Discontinued
0.7372	Intermediate Similarity	NPD2230	Approved
0.7372	Intermediate Similarity	NPD2232	Approved
0.7372	Intermediate Similarity	NPD2233	Approved
0.7361	Intermediate Similarity	NPD2653	Approved
0.7338	Intermediate Similarity	NPD3055	Approved
0.7338	Intermediate Similarity	NPD3053	Approved
0.7338	Intermediate Similarity	NPD4772	Phase 2
0.7338	Intermediate Similarity	NPD4773	Phase 2
0.7333	Intermediate Similarity	NPD1357	Approved
0.7328	Intermediate Similarity	NPD821	Approved
0.7325	Intermediate Similarity	NPD7975	Clinical (unspecified phase)
0.7324	Intermediate Similarity	NPD5109	Approved
0.7324	Intermediate Similarity	NPD5111	Phase 2
0.7324	Intermediate Similarity	NPD5110	Phase 2
0.732	Intermediate Similarity	NPD4005	Discontinued
0.7315	Intermediate Similarity	NPD2219	Phase 1
0.7308	Intermediate Similarity	NPD2560	Approved
0.7308	Intermediate Similarity	NPD2563	Approved
0.7285	Intermediate Similarity	NPD4584	Approved
0.7279	Intermediate Similarity	NPD9384	Approved
0.7279	Intermediate Similarity	NPD9381	Approved
0.7273	Intermediate Similarity	NPD554	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7267	Intermediate Similarity	NPD2898	Approved
0.7266	Intermediate Similarity	NPD5311	Approved
0.7266	Intermediate Similarity	NPD5310	Approved
0.726	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.726	Intermediate Similarity	NPD3693	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD3027	Phase 3
0.7254	Intermediate Similarity	NPD1024	Discontinued
0.725	Intermediate Similarity	NPD4606	Clinical (unspecified phase)
0.725	Intermediate Similarity	NPD4010	Discontinued
0.7244	Intermediate Similarity	NPD6818	Clinical (unspecified phase)
0.7244	Intermediate Similarity	NPD2977	Approved
0.7244	Intermediate Similarity	NPD2978	Approved
0.723	Intermediate Similarity	NPD1044	Clinical (unspecified phase)
0.7222	Intermediate Similarity	NPD5602	Clinical (unspecified phase)
0.7208	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD9622	Approved
0.719	Intermediate Similarity	NPD6031	Approved
0.719	Intermediate Similarity	NPD3640	Phase 3
0.719	Intermediate Similarity	NPD6030	Approved
0.719	Intermediate Similarity	NPD3641	Approved
0.719	Intermediate Similarity	NPD3639	Approved
0.7181	Intermediate Similarity	NPD2460	Phase 3
0.7181	Intermediate Similarity	NPD4236	Phase 3
0.7181	Intermediate Similarity	NPD4237	Approved
0.7181	Intermediate Similarity	NPD2458	Approved
0.7181	Intermediate Similarity	NPD2459	Approved
0.7179	Intermediate Similarity	NPD5720	Discontinued
0.7171	Intermediate Similarity	NPD1771	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD1424	Approved
0.7163	Intermediate Similarity	NPD9620	Approved
0.7163	Intermediate Similarity	NPD9619	Approved
0.7163	Intermediate Similarity	NPD9621	Approved
0.7163	Intermediate Similarity	NPD6584	Phase 3
0.7154	Intermediate Similarity	NPD9296	Approved
0.7143	Intermediate Similarity	NPD3686	Approved
0.7143	Intermediate Similarity	NPD3687	Approved
0.7143	Intermediate Similarity	NPD4108	Discontinued
0.7143	Intermediate Similarity	NPD9634	Clinical (unspecified phase)
0.7124	Intermediate Similarity	NPD4186	Clinical (unspecified phase)
0.7123	Intermediate Similarity	NPD2492	Phase 1
0.7122	Intermediate Similarity	NPD2235	Phase 2
0.7122	Intermediate Similarity	NPD2231	Phase 2
0.7115	Intermediate Similarity	NPD5090	Approved
0.7115	Intermediate Similarity	NPD5089	Approved
0.7114	Intermediate Similarity	NPD3655	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD2040	Clinical (unspecified phase)
0.7113	Intermediate Similarity	NPD9494	Approved
0.7103	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD2238	Phase 2
0.7103	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7103	Intermediate Similarity	NPD3620	Phase 2
0.7099	Intermediate Similarity	NPD3022	Approved
0.7099	Intermediate Similarity	NPD3021	Approved
0.7097	Intermediate Similarity	NPD4017	Approved
0.7095	Intermediate Similarity	NPD3156	Discontinued
0.7086	Intermediate Similarity	NPD3692	Discontinued
0.7086	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD302	Approved
0.7083	Intermediate Similarity	NPD597	Approved
0.7083	Intermediate Similarity	NPD601	Approved
0.7083	Intermediate Similarity	NPD2028	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD598	Approved
0.7081	Intermediate Similarity	NPD2821	Approved
0.7075	Intermediate Similarity	NPD6111	Discontinued
0.7071	Intermediate Similarity	NPD3685	Discontinued
0.7071	Intermediate Similarity	NPD1420	Approved
0.7071	Intermediate Similarity	NPD1421	Approved
0.7071	Intermediate Similarity	NPD4129	Approved
0.707	Intermediate Similarity	NPD7945	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD7132	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD596	Approved
0.7063	Intermediate Similarity	NPD600	Approved
0.7059	Intermediate Similarity	NPD5536	Phase 2
0.7055	Intermediate Similarity	NPD27	Approved
0.7055	Intermediate Similarity	NPD2489	Approved
0.7051	Intermediate Similarity	NPD5617	Suspended
0.7047	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7045	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7039	Intermediate Similarity	NPD7124	Phase 2
0.7037	Intermediate Similarity	NPD6071	Discontinued
0.7034	Intermediate Similarity	NPD1132	Approved
0.7034	Intermediate Similarity	NPD1423	Approved
0.7034	Intermediate Similarity	NPD1130	Approved
0.7034	Intermediate Similarity	NPD1136	Approved
0.7032	Intermediate Similarity	NPD2883	Discontinued
0.7032	Intermediate Similarity	NPD5267	Discontinued
0.7025	Intermediate Similarity	NPD5563	Clinical (unspecified phase)
0.7023	Intermediate Similarity	NPD2684	Approved
0.7018	Intermediate Similarity	NPD6377	Clinical (unspecified phase)
0.7015	Intermediate Similarity	NPD2234	Approved
0.7015	Intermediate Similarity	NPD2228	Approved
0.7015	Intermediate Similarity	NPD2229	Approved
0.7007	Intermediate Similarity	NPD1772	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD1444	Approved
0.7	Intermediate Similarity	NPD1445	Approved
0.6987	Remote Similarity	NPD3111	Phase 1
0.6986	Remote Similarity	NPD3059	Approved
0.6986	Remote Similarity	NPD3062	Approved
0.6986	Remote Similarity	NPD3061	Approved
0.698	Remote Similarity	NPD1632	Clinical (unspecified phase)
0.6974	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6972	Remote Similarity	NPD3568	Approved
0.6972	Remote Similarity	NPD3567	Approved
0.6966	Remote Similarity	NPD1039	Discontinued
0.6962	Remote Similarity	NPD7298	Approved
0.6957	Remote Similarity	NPD2594	Approved
0.6957	Remote Similarity	NPD2595	Approved
0.6954	Remote Similarity	NPD44	Approved
0.6954	Remote Similarity	NPD6364	Approved
0.6951	Remote Similarity	NPD677	Clinical (unspecified phase)
0.695	Remote Similarity	NPD6583	Phase 3
0.695	Remote Similarity	NPD6582	Phase 2
0.6943	Remote Similarity	NPD3296	Phase 1
0.6943	Remote Similarity	NPD6502	Phase 2
0.6929	Remote Similarity	NPD776	Approved
0.6928	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6923	Remote Similarity	NPD950	Clinical (unspecified phase)
0.6918	Remote Similarity	NPD259	Phase 1
0.6913	Remote Similarity	NPD6380	Phase 1

Bioactivity similarity: Similar Natural Products in NPASS

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