NPASS Compound

Structure

Physi-Chem Properties

Molecular Weight:	222.07
Volume:	238.816
LogP:	3.844
LogD:	3.105
LogS:	-4.864
# Rotatable Bonds:	1
TPSA:	30.21
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	3
# Heavy Atoms:	2

MedChem Properties

QED Drug-Likeness Score:	0.631
Synthetic Accessibility Score:	1.647
Fsp3:	0.0
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.667
MDCK Permeability:	1.5159588656388223e-05
Pgp-inhibitor:	0.979
Pgp-substrate:	0.151
Human Intestinal Absorption (HIA):	0.005
20% Bioavailability (F20%):	0.988
30% Bioavailability (F30%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.062
Plasma Protein Binding (PPB):	96.89771270751953%
Volume Distribution (VD):	0.834
Pgp-substrate:	2.9557509422302246%

ADMET: Metabolism

CYP1A2-inhibitor:	0.988
CYP1A2-substrate:	0.529
CYP2C19-inhibitor:	0.813
CYP2C19-substrate:	0.088
CYP2C9-inhibitor:	0.545
CYP2C9-substrate:	0.859
CYP2D6-inhibitor:	0.055
CYP2D6-substrate:	0.757
CYP3A4-inhibitor:	0.043
CYP3A4-substrate:	0.205

ADMET: Excretion

Clearance (CL):	3.135
Half-life (T1/2):	0.185

ADMET: Toxicity

hERG Blockers:	0.142
Human Hepatotoxicity (H-HT):	0.072
Drug-inuced Liver Injury (DILI):	0.934
AMES Toxicity:	0.807
Rat Oral Acute Toxicity:	0.439
Maximum Recommended Daily Dose:	0.063
Skin Sensitization:	0.322
Carcinogencity:	0.781
Eye Corrosion:	0.014
Eye Irritation:	0.971
Respiratory Toxicity:	0.39

Download Data

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

Natural Product: NPC32298

Natural Product ID:	NPC32298
*Common Name:**	Flavone
IUPAC Name:	2-phenylchromen-4-one
Synonyms:	NSC-19028
Standard InCHIKey:	VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
SMILES:	O=c1cc(oc2c1cccc2)c1ccccc1
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL275638
PubChem CID:	10680
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001615] Flavones

*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
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	seed	n.a.	DOI[10.1016/0031-9422(96)00258-0]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	fruit	n.a.	DOI[10.1016/S1383-5769(99)00023-9]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10086989]
NPO22583	Daedaleopsis confragosa	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11014261]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1512598]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[15165151]
NPO15520	Dracocephalum kotschyi	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15949825]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17711348]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	fruit	Indonesia	n.a.	PMID[17896817]
NPO15146	Myrica nana	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18723353]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	Vietnam	n.a.	PMID[19026551]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19919067]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19948405]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	seeds	n.a.	n.a.	PMID[20050684]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	The fungus is isolated from the leaves of L. rhodostegia, collected in June 2007 at Nanning, Guangxi Province, China	2007-JUN	PMID[20550196]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[22506620]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	n.a.	fruit	n.a.	PMID[23132311]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	seed	n.a.	PMID[23672042]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24328302]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24471493]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25620156]
NPO15520	Dracocephalum kotschyi	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26522747]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	Flowers	n.a.	n.a.	PMID[28116906]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6481366]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[7561896]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	inflorescence	n.a.	PMID[8158164]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8158164]
NPO211	Aplysina cauliformis	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	PMID[8350091]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	Fruits	n.a.		Database[FooDB]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21813	Primula pulverulenta	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31462	Folium aconiti	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14548	Ilex rotunda	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1084	Hemerocallis minor	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15520	Dracocephalum kotschyi	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3381	Swertia hickinii	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24045	Lespedeza homoloba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24284	Hypoestes serpens	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27662	Pericarpium citri reticulatae viride	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12089	Trifolium alexandrinum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27414	Folium aconiti szechenyiani	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2013	Herba desmodii styracifolii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO14548	Ilex rotunda	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1084	Hemerocallis minor	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24045	Lespedeza homoloba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15520	Dracocephalum kotschyi	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20484	Radix tetrastigmatis hemsleyani	Species	Lymnaeidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3381	Swertia hickinii	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21813	Primula pulverulenta	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22303	Rhizoma paridis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30745	Chrysanthemum morifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Title]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14548	Ilex rotunda	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO24329	Primula farinosa	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO211	Aplysina cauliformis	Species	Aplysinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24045	Lespedeza homoloba	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11432	Centrolobium tomentosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7952	Commelina communis	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15146	Myrica nana	Species	Myricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10818	Carpobrotus edulis	Species	Aizoaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1084	Hemerocallis minor	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12717	Parmelia metastrigosa	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14749	Lippia carviodora	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23957	Helleborus caucasicus	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9203	Cephalonomia gallicola	Species	Bethylidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14548	Ilex rotunda	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20617	Tilletia laevis	Species	Tilletiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11637	Psilostrophe cooperi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17647	Schkuhria multiflora	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26718	Chelidonura fulvipunctata	Species	Aglajidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27617	Phoenix dactylifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11084	Asplenium normale	Species	Aspleniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5303	Castanea crenata	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24284	Hypoestes serpens	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14150	Solanum jamaicense	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14528	Pneumatospora obcoronata	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO22583	Daedaleopsis confragosa	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15520	Dracocephalum kotschyi	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24216	Lolium perenne	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14845	Ceratophyllum submersum	Species	Ceratophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12944	Sideritis tragoriganum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23916	Anthocleista grandiflora	Species	Gentianaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14948	Brucea javanica	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1641	Amycolatopsis azurea	Species	Pseudonocardiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO16234	Orgyia australis postica	Species	Lymantriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3164	Yponomeuta malinellus	Species	Yponomeutidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12089	Trifolium alexandrinum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15440	Chamaemelum nobile	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21813	Primula pulverulenta	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3292	Desmodium styracifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24173	Plutella xylostella	Species	Plutellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11873	Oecophylla smaragdina	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18557	Epicoccum nigrum	Species	Didymellaceae	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	NP ID	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
AC50	3
EC50	2
ED50	4
GI50	2
IC50	43
Kd	2
Ki	21
MIC	28
Others	126
Potency	114

Activity Type	# Activity
Cell Line	20
Individual Protein	104
LIPID	4
NON-MOLECULAR	16
Organism	63
Others	118
Protein Complex	6
Protein Family	3
SINGLE PROTEIN	3
Tissue	8

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2552	Individual Protein	Calcium-activated potassium channel subunit alpha-1	Homo sapiens	Control	=	102.7	%	PMID[543315]
NPT466	Cell Line	U-937	Homo sapiens	Cytotoxicity	<	10.0	%	PMID[543316]
NPT2553	Individual Protein	Aminopeptidase N	Homo sapiens	Inhibition	=	5.0	%	PMID[543316]
NPT581	Individual Protein	Cyclooxygenase-2	Mus musculus	Inhibition	=	92.2	%	PMID[543320]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	500.0	nM	PMID[543320]
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	pKi(uM)	=	-0.52	n.a.	PMID[543322]
NPT1316	Individual Protein	Adenosine A2a receptor	Rattus norvegicus	pKi(uM)	=	-0.54	n.a.	PMID[543322]
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	pKi(uM)	=	-1.23	n.a.	PMID[543322]
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	3280.0	nM	PMID[543323]
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	Ki	=	16900.0	nM	PMID[543323]
NPT1315	Individual Protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	3280.0	nM	PMID[543324]
NPT1316	Individual Protein	Adenosine A2a receptor	Rattus norvegicus	Ki	=	3450.0	nM	PMID[543324]
NPT218	Individual Protein	Adenosine A3 receptor	Homo sapiens	Ki	=	16900.0	nM	PMID[543324]
NPT2556	Individual Protein	DNA-dependent protein kinase	Homo sapiens	IC50	>	10000.0	nM	PMID[543330]
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	77624.71	nM	PMID[543331]
NPT384	Cell Line	TK-10	Homo sapiens	Activity	=	87.0	%	PMID[543333]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	57.0	%	PMID[543333]
NPT139	Cell Line	HT-29	Homo sapiens	Activity	=	90.0	%	PMID[543333]
NPT1310	Individual Protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	15.4	%	PMID[543335]
NPT285	Individual Protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	=	50.0	ug.mL-1	PMID[543336]
NPT759	Cell Line	H9	Homo sapiens	IC50	=	68000.0	nM	PMID[543341]
NPT1587	Individual Protein	Estradiol 17-beta-dehydrogenase 1	Homo sapiens	Activity	=	94.0	%	PMID[543344]
NPT1588	Individual Protein	Estradiol 17-beta-dehydrogenase 2	Homo sapiens	Activity	=	63.9	%	PMID[543344]
NPT2558	Individual Protein	Dihydroorotate dehydrogenase	Plasmodium falciparum	IC50	>	10000.0	nM	PMID[543345]
NPT2559	Individual Protein	Dihydroorotate dehydrogenase	Saccharomyces cerevisiae S288c	IC50	>	10000.0	nM	PMID[543345]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	5900.0	nM	PMID[543348]
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	EC150	=	26.1	uM	PMID[543348]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC150	=	26.1	uM	PMID[543348]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ratio IC50	=	6.5	n.a.	PMID[543348]
NPT261	Individual Protein	Monoamine oxidase A	Homo sapiens	Inhibition	=	40.0	%	PMID[543349]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	8.0	nM	PMID[543350]
NPT1137	Individual Protein	11-beta-hydroxysteroid dehydrogenase 1	Homo sapiens	Inhibition	=	16.0	%	PMID[543351]
NPT537	Individual Protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	3162.3	nM	PMID[543354]
NPT538	Individual Protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	5623.4	nM	PMID[543354]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	8912.5	nM	PMID[543355]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	5.0	nM	PMID[543355]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	12589.3	nM	PMID[543355]
NPT2561	Individual Protein	Triosephosphate isomerase, glycosomal	Trypanosoma cruzi	Inhibition	=	83.0	%	PMID[543356]
NPT2561	Individual Protein	Triosephosphate isomerase, glycosomal	Trypanosoma cruzi	Inhibition	=	52.0	%	PMID[543356]
NPT1621	Individual Protein	Calmodulin	Homo sapiens	IC50	=	102280.0	nM	PMID[543357]
NPT1621	Individual Protein	Calmodulin	Homo sapiens	Ratio IC50	=	0.34	n.a.	PMID[543357]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	17000.0	nM	PMID[543359]
NPT1422	Individual Protein	ATP-binding cassette sub-family G member 2	Homo sapiens	IC50	=	26000.0	nM	PMID[543359]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20587.8	nM	PMID[543354]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	14575.0	nM	PMID[543354]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-5.2	%	PMID[543360]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-6.8	%	PMID[543360]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-2.6	%	PMID[543360]
NPT520	Cell Line	3T3-L1	Mus musculus	Activity	=	-10.9	%	PMID[543360]
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[543355]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency	n.a.	1258.9	nM	PMID[543365]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	3981.1	nM	PMID[543354]
NPT46	Individual Protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[543365]
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	3548.1	nM	PMID[543355]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[543354]
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	21331.3	nM	PMID[543354]
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[543355]
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[543365]
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[543355]
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	20923.5	nM	PMID[543368]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	8710.0	nM	PMID[543370]
NPT233	Individual Protein	Carbonic anhydrase II	Homo sapiens	Ki	=	8800.0	nM	PMID[543370]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	103.2	nM	PMID[543354]
NPT155	Individual Protein	Aryl hydrocarbon receptor	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[543355]
NPT155	Individual Protein	Aryl hydrocarbon receptor	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[543365]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	4609.0	nM	PMID[543355]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	5448.3	nM	PMID[543365]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	730.8	nM	PMID[543354]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[543354]
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency	n.a.	50118.7	nM	PMID[543355]
NPT158	Individual Protein	Nuclear receptor subfamily 1 group I member 2	Rattus norvegicus	Potency	n.a.	15848.9	nM	PMID[543365]
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency	n.a.	74978.0	nM	PMID[543355]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	31622.8	nM	PMID[543354]
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency	n.a.	1496.0	nM	PMID[543355]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[543368]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI	<	50.0	%	PMID[543375]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	=	69300.0	nM	PMID[543375]
NPT65	Cell Line	HepG2	Homo sapiens	GI50	=	50600.0	nM	PMID[543375]
NPT2562	Individual Protein	Poly [ADP-ribose] polymerase-1	Homo sapiens	IC50	=	1380.38	nM	PMID[543376]
NPT2562	Individual Protein	Poly [ADP-ribose] polymerase-1	Homo sapiens	IC50	=	1400.0	nM	PMID[543376]
NPT2563	Individual Protein	Tankyrase-2	Homo sapiens	IC50	=	147.91	nM	PMID[543376]
NPT2563	Individual Protein	Tankyrase-2	Homo sapiens	IC50	=	140.0	nM	PMID[543376]
NPT588	Individual Protein	Tankyrase-1	Homo sapiens	IC50	=	323.59	nM	PMID[543376]
NPT588	Individual Protein	Tankyrase-1	Homo sapiens	IC50	=	320.0	nM	PMID[543376]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[543354]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	43277.1	nM	PMID[543377]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	68589.6	nM	PMID[543377]
NPT588	Individual Protein	Tankyrase-1	Homo sapiens	IC50	=	323.59	nM	PMID[543379]
NPT588	Individual Protein	Tankyrase-1	Homo sapiens	IC50	=	330.0	nM	PMID[543379]
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	Inhibition	<	50.0	%	PMID[543380]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	10000.0	nM	PMID[543381]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	21689.9	nM	PMID[543365]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	18833.6	nM	PMID[543355]
NPT65	Cell Line	HepG2	Homo sapiens	Activity	=	-7.6	%	PMID[543382]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	50.3	%	PMID[543382]
NPT111	Cell Line	K562	Homo sapiens	Activity	=	56.8	%	PMID[543382]
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	IC50	=	8000.0	nM	PMID[543385]
NPT1443	Individual Protein	Pyruvate dehydrogenase kinase isoform 1	Homo sapiens	Inhibition	=	-1.93	%	PMID[543387]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	95.39	%	PMID[543388]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	16.33	%	PMID[543388]
NPT1604	Individual Protein	Cytochrome P450 1B1	Homo sapiens	IC50	=	600.0	nM	PMID[543389]
NPT1588	Individual Protein	Estradiol 17-beta-dehydrogenase 2	Homo sapiens	Activity	=	63.9	%	PMID[543390]
NPT1592	Individual Protein	Dipeptidyl peptidase IV	Homo sapiens	IC50	=	170.0	nM	PMID[543391]
NPT492	Cell Line	Caco-2	Homo sapiens	IC50	=	21010.0	nM	PMID[543392]
NPT2266	Individual Protein	Fructose-1,6-bisphosphatase	Homo sapiens	Inhibition	<	20.0	%	PMID[543395]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	27549.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	10896.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	34.2	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	2169	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	1712.4	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency	n.a.	9770	nM	PubChem BioAssay data set
NPT162	Individual Protein	Heat shock protein beta-1	Homo sapiens	Potency	n.a.	61283	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency	n.a.	1937.7	nM	PubChem BioAssay data set
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency	n.a.	3.4	nM	PubChem BioAssay data set
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Km	=	50300.0	nM	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Vmax	=	1338.0	pM min-1 mg-1	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Km	=	114900.0	nM	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Vmax	=	1368.0	pM min-1 mg-1	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Km	=	135900.0	nM	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Vmax	=	1329.0	pM min-1 mg-1	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Km	=	22300.0	nM	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Vmax	=	153.0	pM min-1 mg-1	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Km	=	35800.0	nM	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Vmax	=	149.0	pM min-1 mg-1	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Km	=	62600.0	nM	PMID[543317]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Vmax	=	120.0	pM min-1 mg-1	PMID[543317]
NPT2	Others	Unspecified		Ki	=	190.0	nM	PMID[543317]
NPT2	Others	Unspecified		Ki	=	33.0	nM	PMID[543317]
NPT2	Others	Unspecified		Alpha Ki	=	0.00000057	M	PMID[543317]
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	Ki	=	1000.0	nM	PMID[543318]
NPT996	Protein Complex	GABA-A receptor; anion channel	Homo sapiens	Ki	=	1000.0	nM	PMID[543319]
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	Ki	=	4200.0	nM	PMID[543321]
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	GABA ratio	=	1.05	n.a.	PMID[543321]
NPT2554	Protein Family	Adenosine A2 receptor	Rattus norvegicus	Ki	=	3450.0	nM	PMID[543323]
NPT2555	Others	Adenosine receptors; A1 & A3	Rattus norvegicus	Ratio	=	0.19	n.a.	PMID[543323]
NPT996	Protein Complex	GABA-A receptor; anion channel	Homo sapiens	Ki	=	17.0	nM	PMID[543325]
NPT805	Protein Complex	GABA-A receptor; anion channel	Rattus norvegicus	Ki	=	4200.0	nM	PMID[543327]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Protection	=	93.0	%	PMID[543328]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.9	mg.kg-1	PMID[543328]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Protection	=	88.0	%	PMID[543329]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	ED50	=	6.9	mg.kg-1	PMID[543329]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	60800.0	nM	PMID[543332]
NPT2	Others	Unspecified		Activity	=	14.5	%	PMID[543334]
NPT2	Others	Unspecified		Activity	=	82.0	%	PMID[543334]
NPT2	Others	Unspecified		Activity	=	67.4	%	PMID[543334]
NPT2	Others	Unspecified		IC50	=	240.0	nM	PMID[543334]
NPT2	Others	Unspecified		logKi	=	0.0	n.a.	PMID[543337]
NPT2	Others	Unspecified		Activity	=	6.8	n.a.	PMID[543339]
NPT2557	Organism	Dermatophagoides pteronyssinus	Dermatophagoides pteronyssinus	EC50	=	0.5	g/m2	PMID[543340]
NPT27	Others	Unspecified		TI	=	1.0	n.a.	PMID[543341]
NPT24	Organism	Human immunodeficiency virus 1	Human immunodeficiency virus 1	EC50	=	50000.0	nM	PMID[543341]
NPT35	Others	n.a.		LogD	=	3.49	n.a.	PMID[543343]
NPT35	Others	n.a.		LogD	=	1.99	n.a.	PMID[543343]
NPT2	Others	Unspecified		IC50	>	10000.0	nM	PMID[543345]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	2.0	nM	PMID[543345]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	>	10000.0	nM	PMID[543345]
NPT2	Others	Unspecified		IC50	=	166000.0	nM	PMID[543346]
NPT2560	Protein Family	Phosphodiesterase 4	Homo sapiens	Inhibition	=	50.0	%	PMID[543346]
NPT2560	Protein Family	Phosphodiesterase 4	Homo sapiens	Activity	=	3.6	pmol	PMID[543346]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	287100.0	nM	PMID[543347]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	10.8	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	10.6	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	19.5	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	32.76	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	0.05	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-39.69	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-21.41	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-10.02	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	13.53	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-11.65	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-24.7	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-21.56	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	-16.16	%	PMID[543351]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	30.0	%	PMID[543352]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	14125.4	nM	PMID[543355]
NPT2	Others	Unspecified		CC50	=	34210.0	nM	PMID[543354]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	GI	=	19.1	%	PMID[543356]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	ID50	>	25.0	uM	PMID[543356]
NPT2	Others	Unspecified		Ratio	>	4.0	n.a.	PMID[543356]
NPT177	Tissue	Aorta	Rattus norvegicus	IC50	=	46000.0	nM	PMID[543357]
NPT177	Tissue	Aorta	Rattus norvegicus	IC50	=	203000.0	nM	PMID[543357]
NPT177	Tissue	Aorta	Rattus norvegicus	Emax	=	98.64	%	PMID[543357]
NPT177	Tissue	Aorta	Rattus norvegicus	Emax	=	80.97	%	PMID[543357]
NPT2	Others	Unspecified		Kd	=	1000000.0	nM	PMID[543358]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	200000.0	nM	PMID[543361]
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	100000.0	nM	PMID[543361]
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	=	800000.0	nM	PMID[543361]
NPT610	Others	Molecular identity unknown		MIC	=	100000.0	nM	PMID[543361]
NPT668	Individual Protein	P-glycoprotein 1	Homo sapiens	Kd	=	33884.42	nM	PMID[543363]
NPT2	Others	Unspecified		Inhibition	=	113.49	%	PMID[543364]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	9285.0	nM	PMID[543354]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	13115.4	nM	PMID[543354]
NPT35	Others	n.a.		Ratio	=	1.51	n.a.	PMID[543366]
NPT35	Others	n.a.		Ratio	=	2.4	n.a.	PMID[543366]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	0.2	n.a.	PMID[543366]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	3.73	n.a.	PMID[543366]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Ratio	=	2.72	n.a.	PMID[543366]
NPT632	Tissue	Brain	Rattus norvegicus	Activity	=	0.78	nmol	PMID[543366]
NPT632	Tissue	Brain	Rattus norvegicus	Activity	=	0.87	nmol	PMID[543366]
NPT632	Tissue	Brain	Rattus norvegicus	Activity	=	0.83	nmol	PMID[543366]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	1890.0	nM	PMID[543370]
NPT947	Individual Protein	Carbonic anhydrase I	Homo sapiens	Ki	=	1880.0	nM	PMID[543370]
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	4130.0	nM	PMID[543370]
NPT948	Individual Protein	Carbonic anhydrase IX	Homo sapiens	Ki	=	4220.0	nM	PMID[543370]
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	7220.0	nM	PMID[543370]
NPT949	Individual Protein	Carbonic anhydrase XII	Homo sapiens	Ki	=	7330.0	nM	PMID[543370]
NPT2	Others	Unspecified		Potency	n.a.	31622.8	nM	PMID[543354]
NPT2	Others	Unspecified		Potency	n.a.	33491.5	nM	PMID[543355]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	log10LT50	=	1.709	n.a.	PMID[543371]
NPT1192	Organism	Spodoptera frugiperda	Spodoptera frugiperda	LT50	=	51.19	hr	PMID[543371]
NPT1	Others	Radical scavenging activity		Inhibition	=	1.5	%	PMID[543372]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	ED50	=	0.11	umol/cm2	PMID[543373]
NPT1175	Organism	Spodoptera litura	Spodoptera litura	ED50	=	24.6	ug	PMID[543374]
NPT587	Tissue	Liver microsome	Rattus norvegicus	IC50	=	100.0	ug.mL-1	PMID[543375]
NPT2	Others	Unspecified		Inhibition	<	40.0	%	PMID[543378]
NPT2	Others	Unspecified		IC50	=	64900.0	nM	PMID[543378]
NPT2	Others	Unspecified		IC50	=	57000.0	nM	PMID[543378]
NPT27	Others	Unspecified		Activity	>	98.0	%	PMID[543378]
NPT610	Others	Molecular identity unknown		Potency	n.a.	44668.4	nM	PMID[543365]
NPT610	Others	Molecular identity unknown		Potency	n.a.	22387.2	nM	PMID[543355]
NPT610	Others	Molecular identity unknown		Potency	n.a.	42163.2	nM	PMID[543355]
NPT2	Others	Unspecified		Activity	=	80.0	%	PMID[543382]
NPT2	Others	Unspecified		Kapp	=	19569.0	/M	PMID[543382]
NPT2	Others	Unspecified		Kapp	=	1817.0	/M	PMID[543382]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	37.2	degrees C	PMID[543382]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	36.7	degrees C	PMID[543382]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	36.4	degrees C	PMID[543382]
NPT21750	LIPID	Lipid bilayer	n.a.	Tm	=	36.3	degrees C	PMID[543382]
NPT1	Others	Radical scavenging activity		IC50	>	100.0	ug.mL-1	PMID[543382]
NPT35	Others	n.a.		IC50	=	9590000000.0	nM	PMID[543383]
NPT2	Others	Unspecified		Inhibition	<	40.0	%	PMID[543384]
NPT27	Others	Unspecified		Activity	=	98.0	%	PMID[543384]
NPT2	Others	Unspecified		AC50	n.a.	44668.4	nM	PMID[543377]
NPT2	Others	Unspecified		Ac50	n.a.	7.943	uM	PMID[543377]
NPT2	Others	Unspecified		Potency	n.a.	8912.5	nM	PMID[543354]
NPT2	Others	Unspecified		Ac50	n.a.	31.62	uM	PMID[543377]
NPT2	Others	Unspecified		AC50	n.a.	35481.3	nM	PMID[543377]
NPT2	Others	Unspecified		AC50	n.a.	31622.8	nM	PMID[543377]
NPT27	Others	Unspecified		Activity	=	102.0	%	PMID[543386]
NPT27	Others	Unspecified		Activity	=	103.0	%	PMID[543386]
NPT27	Others	Unspecified		Activity	=	106.0	%	PMID[543386]
NPT27	Others	Unspecified		Activity	=	93.0	%	PMID[543386]
NPT27	Others	Unspecified		Activity	=	92.0	%	PMID[543386]
NPT27	Others	Unspecified		Activity	=	100.0	%	PMID[543386]
NPT27	Others	Unspecified		Activity	=	98.0	%	PMID[543386]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC50	=	13.0	ug.mL-1	PMID[543393]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC50	=	13.0	ug.mL-1	PMID[543393]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	1.9	ug.mL-1	PMID[543393]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	>	83.0	ug.mL-1	PMID[543393]
NPT186	Organism	Candida tropicalis	Candida tropicalis	MIC	>	83.0	ug.mL-1	PMID[543393]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	>	83.0	ug.mL-1	PMID[543393]
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	83.0	ug.mL-1	PMID[543393]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	62.5	ug.mL-1	PMID[543393]
NPT554	Organism	Candida glabrata	Candida glabrata	MIC	=	52.7	ug.mL-1	PMID[543393]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	MIC	=	2.7	ug.mL-1	PMID[543393]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	MIC	=	5.4	ug.mL-1	PMID[543393]
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	30000.0	nM	PMID[543393]
NPT329	Organism	Trichophyton rubrum	Trichophyton rubrum	MIC	=	120000.0	nM	PMID[543393]
NPT330	Organism	Trichophyton mentagrophytes	Trichophyton mentagrophytes	MIC	=	60000.0	nM	PMID[543393]
NPT87	Organism	Aspergillus fumigatus	Aspergillus fumigatus	MIC	=	230000.0	nM	PMID[543393]
NPT471	Organism	Trypanosoma brucei brucei	Trypanosoma brucei brucei	IC50	<	30000.0	nM	PMID[543394]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	20000.0	nM	PMID[543396]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	19952.62	nM	PMID[543396]
NPT22917	SINGLE PROTEIN	Cytochrome c	Homo sapiens	Inhibition	=	87.0	%	PMID[543397]
NPT22917	SINGLE PROTEIN	Cytochrome c	Homo sapiens	Inhibition	=	50.0	%	PMID[543397]
NPT22917	SINGLE PROTEIN	Cytochrome c	Homo sapiens	Inhibition	=	0.0	%	PMID[543397]
NPT27	Others	Unspecified		log Pe	=	-4.15	n.a.	PMID[543397]
NPT35	Others	n.a.		LogD	=	3.65	n.a.	PMID[543397]
NPT2	Others	Unspecified		Potency	n.a.	60757.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2433.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6859	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	30910.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	43651.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	17373.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48678.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	54482.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48990.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	5415	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	12299.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48557.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15355.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	54618.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	24336.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	3833.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1933.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1722.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	54967.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	153916.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	19331.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6113.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	193.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	27549.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	15484.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21741.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	19379.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	30710.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	61644.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	17228.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	21689.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	68171.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	76958.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1087.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	858.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2174.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	3437.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	49	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	48672.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	4366.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	6875.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2169	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	1712.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	n.a.	2730.6	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 NPC32298 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	721
0.1-0.2	2665
0.2-0.3	6682
0.3-0.4	11553
0.4-0.5	4305
0.5-0.6	7158
0.6-0.7	6389
0.7-0.8	3032
0.8-0.85	141
0.85-0.9	37
0.9-0.95	11
0.95-1	3

Similarity Score	Similarity Level	Natural Product ID
0.991	High Similarity	NPC54243
0.9732	High Similarity	NPC35744
0.9483	High Similarity	NPC93730
0.9478	High Similarity	NPC314329
0.9402	High Similarity	NPC193805
0.9386	High Similarity	NPC201284
0.9322	High Similarity	NPC2771
0.9196	High Similarity	NPC279916
0.9167	High Similarity	NPC22783
0.9167	High Similarity	NPC298884
0.9091	High Similarity	NPC125887
0.9091	High Similarity	NPC196034
0.9008	High Similarity	NPC41721
0.8992	High Similarity	NPC472888
0.8943	High Similarity	NPC7569
0.8871	High Similarity	NPC301717
0.8862	High Similarity	NPC197425
0.8814	High Similarity	NPC246214
0.8814	High Similarity	NPC470092
0.88	High Similarity	NPC284424
0.879	High Similarity	NPC115998
0.879	High Similarity	NPC278787
0.879	High Similarity	NPC39753
0.877	High Similarity	NPC474264
0.872	High Similarity	NPC137264
0.872	High Similarity	NPC141549
0.8696	High Similarity	NPC53953
0.8689	High Similarity	NPC224657
0.8661	High Similarity	NPC57601
0.8661	High Similarity	NPC292998
0.8655	High Similarity	NPC230951
0.8651	High Similarity	NPC113006
0.8651	High Similarity	NPC278556
0.8644	High Similarity	NPC171023
0.864	High Similarity	NPC228184
0.8618	High Similarity	NPC237868
0.8607	High Similarity	NPC107846
0.8607	High Similarity	NPC56332
0.8594	High Similarity	NPC172262
0.8583	High Similarity	NPC473655
0.8583	High Similarity	NPC287533
0.8583	High Similarity	NPC101294
0.8583	High Similarity	NPC128216
0.8571	High Similarity	NPC11173
0.8559	High Similarity	NPC217423
0.8559	High Similarity	NPC45104
0.8547	High Similarity	NPC188907
0.8527	High Similarity	NPC77955
0.8516	High Similarity	NPC50898
0.8516	High Similarity	NPC213216
0.8516	High Similarity	NPC274121
0.8516	High Similarity	NPC78540
0.8487	Intermediate Similarity	NPC206007
0.8475	Intermediate Similarity	NPC316062
0.8462	Intermediate Similarity	NPC254741
0.845	Intermediate Similarity	NPC248872
0.845	Intermediate Similarity	NPC66705
0.845	Intermediate Similarity	NPC125269
0.8443	Intermediate Similarity	NPC311219
0.8413	Intermediate Similarity	NPC187907
0.8413	Intermediate Similarity	NPC473019
0.8403	Intermediate Similarity	NPC469954
0.84	Intermediate Similarity	NPC49852
0.84	Intermediate Similarity	NPC475496
0.8397	Intermediate Similarity	NPC228661
0.8397	Intermediate Similarity	NPC266597
0.8397	Intermediate Similarity	NPC157855
0.8397	Intermediate Similarity	NPC299379
0.8397	Intermediate Similarity	NPC250266
0.8397	Intermediate Similarity	NPC103001
0.8387	Intermediate Similarity	NPC4164
0.8385	Intermediate Similarity	NPC239495
0.8385	Intermediate Similarity	NPC9985
0.8374	Intermediate Similarity	NPC182646
0.8362	Intermediate Similarity	NPC23332
0.8359	Intermediate Similarity	NPC472882
0.8359	Intermediate Similarity	NPC474340
0.8347	Intermediate Similarity	NPC168050
0.8333	Intermediate Similarity	NPC152159
0.8333	Intermediate Similarity	NPC473907
0.8321	Intermediate Similarity	NPC61546
0.8321	Intermediate Similarity	NPC29353
0.8321	Intermediate Similarity	NPC124784
0.8321	Intermediate Similarity	NPC47815
0.8321	Intermediate Similarity	NPC473887
0.8321	Intermediate Similarity	NPC256042
0.8321	Intermediate Similarity	NPC216361
0.8321	Intermediate Similarity	NPC161196
0.8321	Intermediate Similarity	NPC72452
0.8321	Intermediate Similarity	NPC194281
0.8321	Intermediate Similarity	NPC231772
0.8321	Intermediate Similarity	NPC116775
0.8321	Intermediate Similarity	NPC281917
0.8321	Intermediate Similarity	NPC13408
0.8321	Intermediate Similarity	NPC234133
0.8321	Intermediate Similarity	NPC187432
0.8321	Intermediate Similarity	NPC127447
0.8319	Intermediate Similarity	NPC470860
0.8295	Intermediate Similarity	NPC182428
0.8295	Intermediate Similarity	NPC229646
0.8276	Intermediate Similarity	NPC183648
0.8271	Intermediate Similarity	NPC136095
0.8268	Intermediate Similarity	NPC211120
0.8268	Intermediate Similarity	NPC473894
0.8268	Intermediate Similarity	NPC57552
0.8268	Intermediate Similarity	NPC238309
0.8264	Intermediate Similarity	NPC43435
0.8258	Intermediate Similarity	NPC476480
0.8258	Intermediate Similarity	NPC275055
0.8258	Intermediate Similarity	NPC84585
0.8258	Intermediate Similarity	NPC290291
0.8244	Intermediate Similarity	NPC99854
0.8231	Intermediate Similarity	NPC223354
0.8226	Intermediate Similarity	NPC11799
0.8226	Intermediate Similarity	NPC141252
0.8209	Intermediate Similarity	NPC475680
0.8209	Intermediate Similarity	NPC270883
0.8209	Intermediate Similarity	NPC172986
0.8209	Intermediate Similarity	NPC472409
0.8209	Intermediate Similarity	NPC281207
0.8209	Intermediate Similarity	NPC269652
0.8209	Intermediate Similarity	NPC235239
0.8209	Intermediate Similarity	NPC261227
0.8209	Intermediate Similarity	NPC305355
0.8205	Intermediate Similarity	NPC233238
0.8197	Intermediate Similarity	NPC233282
0.8195	Intermediate Similarity	NPC188947
0.8195	Intermediate Similarity	NPC329225
0.8195	Intermediate Similarity	NPC18457
0.8195	Intermediate Similarity	NPC99333
0.8195	Intermediate Similarity	NPC17848
0.8195	Intermediate Similarity	NPC276905
0.8195	Intermediate Similarity	NPC147686
0.8195	Intermediate Similarity	NPC201395
0.8195	Intermediate Similarity	NPC472460
0.8195	Intermediate Similarity	NPC280284
0.8189	Intermediate Similarity	NPC475017
0.8182	Intermediate Similarity	NPC240593
0.8174	Intermediate Similarity	NPC141523
0.8168	Intermediate Similarity	NPC298900
0.8158	Intermediate Similarity	NPC139891
0.8151	Intermediate Similarity	NPC252004
0.8148	Intermediate Similarity	NPC136840
0.8148	Intermediate Similarity	NPC147688
0.8148	Intermediate Similarity	NPC64908
0.8148	Intermediate Similarity	NPC156590
0.8148	Intermediate Similarity	NPC118840
0.8148	Intermediate Similarity	NPC24075
0.8148	Intermediate Similarity	NPC103362
0.8148	Intermediate Similarity	NPC205006
0.8148	Intermediate Similarity	NPC110969
0.814	Intermediate Similarity	NPC270369
0.814	Intermediate Similarity	NPC324488
0.814	Intermediate Similarity	NPC5515
0.8134	Intermediate Similarity	NPC220062
0.8134	Intermediate Similarity	NPC216978
0.8134	Intermediate Similarity	NPC152042
0.8134	Intermediate Similarity	NPC18260
0.8134	Intermediate Similarity	NPC301217
0.8134	Intermediate Similarity	NPC261234
0.8134	Intermediate Similarity	NPC241838
0.8134	Intermediate Similarity	NPC143799
0.8134	Intermediate Similarity	NPC78913
0.8134	Intermediate Similarity	NPC55018
0.8134	Intermediate Similarity	NPC11566
0.8134	Intermediate Similarity	NPC96565
0.8134	Intermediate Similarity	NPC303633
0.812	Intermediate Similarity	NPC160972
0.812	Intermediate Similarity	NPC295261
0.812	Intermediate Similarity	NPC13768
0.812	Intermediate Similarity	NPC107586
0.812	Intermediate Similarity	NPC79943
0.812	Intermediate Similarity	NPC296490
0.812	Intermediate Similarity	NPC188879
0.812	Intermediate Similarity	NPC287246
0.812	Intermediate Similarity	NPC259685
0.812	Intermediate Similarity	NPC32441
0.812	Intermediate Similarity	NPC12296
0.812	Intermediate Similarity	NPC243083
0.812	Intermediate Similarity	NPC254841
0.8115	Intermediate Similarity	NPC264976
0.811	Intermediate Similarity	NPC470841
0.811	Intermediate Similarity	NPC264428
0.811	Intermediate Similarity	NPC45537
0.811	Intermediate Similarity	NPC161322
0.8106	Intermediate Similarity	NPC46869
0.8106	Intermediate Similarity	NPC234560
0.8106	Intermediate Similarity	NPC39426
0.8106	Intermediate Similarity	NPC151113
0.8106	Intermediate Similarity	NPC472881
0.8106	Intermediate Similarity	NPC324929
0.8103	Intermediate Similarity	NPC224584
0.8095	Intermediate Similarity	NPC165556
0.8095	Intermediate Similarity	NPC470858
0.8095	Intermediate Similarity	NPC65041
0.8092	Intermediate Similarity	NPC1249
0.8088	Intermediate Similarity	NPC226636
0.8088	Intermediate Similarity	NPC1534
0.8088	Intermediate Similarity	NPC11561
0.8077	Intermediate Similarity	NPC475589

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 NPC32298 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	591
0.1-0.2	959
0.2-0.3	1343
0.3-0.4	2751
0.4-0.5	1976
0.5-0.6	1101
0.6-0.7	310
0.7-0.8	102
0.8-0.85	13
0.85-0.9	3
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9478	High Similarity	NPD1547	Clinical (unspecified phase)
0.879	High Similarity	NPD2313	Discontinued
0.877	High Similarity	NPD2798	Approved
0.8689	High Similarity	NPD1203	Approved
0.8629	High Similarity	NPD6832	Phase 2
0.8534	High Similarity	NPD1241	Discontinued
0.8462	Intermediate Similarity	NPD2796	Approved
0.8443	Intermediate Similarity	NPD9717	Approved
0.8295	Intermediate Similarity	NPD1933	Approved
0.8244	Intermediate Similarity	NPD2799	Discontinued
0.824	Intermediate Similarity	NPD3267	Approved
0.824	Intermediate Similarity	NPD3266	Approved
0.8217	Intermediate Similarity	NPD4307	Phase 2
0.8195	Intermediate Similarity	NPD1549	Phase 2
0.8175	Intermediate Similarity	NPD1019	Discontinued
0.8158	Intermediate Similarity	NPD9697	Approved
0.8154	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD1552	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD2344	Approved
0.812	Intermediate Similarity	NPD1550	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD2346	Discontinued
0.8106	Intermediate Similarity	NPD1510	Phase 2
0.8106	Intermediate Similarity	NPD3748	Approved
0.8095	Intermediate Similarity	NPD2797	Approved
0.8077	Intermediate Similarity	NPD1240	Approved
0.8	Intermediate Similarity	NPD3972	Approved
0.7971	Intermediate Similarity	NPD5401	Approved
0.797	Intermediate Similarity	NPD4308	Phase 3
0.7955	Intermediate Similarity	NPD1607	Approved
0.7923	Intermediate Similarity	NPD3268	Approved
0.791	Intermediate Similarity	NPD1551	Phase 2
0.7899	Intermediate Similarity	NPD1511	Approved
0.7883	Intermediate Similarity	NPD2309	Approved
0.7874	Intermediate Similarity	NPD1876	Approved
0.7869	Intermediate Similarity	NPD9493	Approved
0.7868	Intermediate Similarity	NPD1243	Approved
0.7857	Intermediate Similarity	NPD5403	Approved
0.7852	Intermediate Similarity	NPD1471	Phase 3
0.7842	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7842	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7826	Intermediate Similarity	NPD9261	Approved
0.781	Intermediate Similarity	NPD3750	Approved
0.7786	Intermediate Similarity	NPD411	Approved
0.7786	Intermediate Similarity	NPD1512	Approved
0.777	Intermediate Similarity	NPD6799	Approved
0.776	Intermediate Similarity	NPD17	Approved
0.7754	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7744	Intermediate Similarity	NPD447	Suspended
0.7737	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7734	Intermediate Similarity	NPD3225	Approved
0.7714	Intermediate Similarity	NPD4662	Approved
0.7714	Intermediate Similarity	NPD4661	Approved
0.7698	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD2935	Discontinued
0.7638	Intermediate Similarity	NPD1201	Approved
0.7622	Intermediate Similarity	NPD3226	Approved
0.7603	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.76	Intermediate Similarity	NPD1894	Discontinued
0.7591	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.7589	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7586	Intermediate Similarity	NPD6844	Discontinued
0.7581	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD1481	Phase 2
0.7578	Intermediate Similarity	NPD1608	Approved
0.7569	Intermediate Similarity	NPD6585	Discontinued
0.7565	Intermediate Similarity	NPD1238	Approved
0.7563	Intermediate Similarity	NPD9264	Approved
0.7563	Intermediate Similarity	NPD9267	Approved
0.7563	Intermediate Similarity	NPD9263	Approved
0.7541	Intermediate Similarity	NPD5535	Approved
0.7538	Intermediate Similarity	NPD1470	Approved
0.7537	Intermediate Similarity	NPD3140	Approved
0.7537	Intermediate Similarity	NPD3142	Approved
0.7517	Intermediate Similarity	NPD5890	Approved
0.7517	Intermediate Similarity	NPD7411	Suspended
0.7517	Intermediate Similarity	NPD5889	Approved
0.75	Intermediate Similarity	NPD74	Approved
0.75	Intermediate Similarity	NPD9266	Approved
0.75	Intermediate Similarity	NPD1535	Discovery
0.7483	Intermediate Similarity	NPD5402	Approved
0.7483	Intermediate Similarity	NPD920	Approved
0.7466	Intermediate Similarity	NPD6801	Discontinued
0.7464	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD2353	Approved
0.7448	Intermediate Similarity	NPD6599	Discontinued
0.7448	Intermediate Similarity	NPD4380	Phase 2
0.7429	Intermediate Similarity	NPD1878	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7415	Intermediate Similarity	NPD7819	Suspended
0.7415	Intermediate Similarity	NPD2801	Approved
0.7402	Intermediate Similarity	NPD1651	Approved
0.7388	Intermediate Similarity	NPD6798	Discontinued
0.7388	Intermediate Similarity	NPD1296	Phase 2
0.7383	Intermediate Similarity	NPD4381	Clinical (unspecified phase)
0.7365	Intermediate Similarity	NPD3817	Phase 2
0.7353	Intermediate Similarity	NPD4622	Approved
0.7353	Intermediate Similarity	NPD4618	Approved
0.7347	Intermediate Similarity	NPD6280	Approved
0.7347	Intermediate Similarity	NPD6279	Approved
0.7347	Intermediate Similarity	NPD1934	Approved
0.7333	Intermediate Similarity	NPD968	Approved
0.7323	Intermediate Similarity	NPD1548	Phase 1
0.7319	Intermediate Similarity	NPD7033	Discontinued
0.7297	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7286	Intermediate Similarity	NPD970	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD1164	Approved
0.7267	Intermediate Similarity	NPD3749	Approved
0.7267	Intermediate Similarity	NPD7075	Discontinued
0.7266	Intermediate Similarity	NPD5585	Approved
0.7259	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7254	Intermediate Similarity	NPD2354	Approved
0.7254	Intermediate Similarity	NPD3887	Approved
0.7248	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD2296	Approved
0.7246	Intermediate Similarity	NPD5688	Approved
0.7246	Intermediate Similarity	NPD5689	Approved
0.7244	Intermediate Similarity	NPD5536	Phase 2
0.7231	Intermediate Similarity	NPD1281	Approved
0.7231	Intermediate Similarity	NPD422	Phase 1
0.7226	Intermediate Similarity	NPD1184	Approved
0.7203	Intermediate Similarity	NPD7440	Discontinued
0.72	Intermediate Similarity	NPD3882	Suspended
0.72	Intermediate Similarity	NPD7768	Phase 2
0.719	Intermediate Similarity	NPD3134	Approved
0.7188	Intermediate Similarity	NPD9545	Approved
0.7183	Intermediate Similarity	NPD7003	Approved
0.7183	Intermediate Similarity	NPD4628	Phase 3
0.7172	Intermediate Similarity	NPD5049	Phase 3
0.7171	Intermediate Similarity	NPD5494	Approved
0.7162	Intermediate Similarity	NPD2366	Approved
0.7143	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD9281	Approved
0.7132	Intermediate Similarity	NPD3764	Approved
0.7131	Intermediate Similarity	NPD1358	Approved
0.7131	Intermediate Similarity	NPD290	Approved
0.713	Intermediate Similarity	NPD1202	Approved
0.7105	Intermediate Similarity	NPD919	Approved
0.7101	Intermediate Similarity	NPD6355	Discontinued
0.7099	Intermediate Similarity	NPD1611	Approved
0.7097	Intermediate Similarity	NPD7784	Clinical (unspecified phase)
0.7087	Intermediate Similarity	NPD2557	Approved
0.708	Intermediate Similarity	NPD6233	Phase 2
0.708	Intermediate Similarity	NPD8032	Phase 2
0.7077	Intermediate Similarity	NPD1778	Approved
0.7068	Intermediate Similarity	NPD1283	Approved
0.7055	Intermediate Similarity	NPD6273	Approved
0.7042	Intermediate Similarity	NPD2897	Discontinued
0.7029	Intermediate Similarity	NPD943	Approved
0.7027	Intermediate Similarity	NPD2651	Approved
0.7027	Intermediate Similarity	NPD2649	Approved
0.7025	Intermediate Similarity	NPD1237	Approved
0.7023	Intermediate Similarity	NPD3496	Discontinued
0.7021	Intermediate Similarity	NPD4476	Approved
0.7021	Intermediate Similarity	NPD4477	Approved
0.702	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD4288	Approved
0.7016	Intermediate Similarity	NPD5451	Approved
0.7013	Intermediate Similarity	NPD1247	Approved
0.7007	Intermediate Similarity	NPD3869	Phase 3
0.7007	Intermediate Similarity	NPD3873	Phase 3
0.7007	Intermediate Similarity	NPD5586	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD3818	Discontinued
0.7	Intermediate Similarity	NPD7317	Phase 3
0.6993	Remote Similarity	NPD2654	Approved
0.6993	Remote Similarity	NPD2800	Approved
0.6993	Remote Similarity	NPD3252	Approved
0.6992	Remote Similarity	NPD4359	Approved
0.6987	Remote Similarity	NPD7852	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD1008	Clinical (unspecified phase)
0.6985	Remote Similarity	NPD2614	Approved
0.697	Remote Similarity	NPD1610	Phase 2
0.6968	Remote Similarity	NPD6808	Phase 2
0.6966	Remote Similarity	NPD160	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD4062	Phase 3
0.6953	Remote Similarity	NPD6671	Approved
0.6935	Remote Similarity	NPD2684	Approved
0.6928	Remote Similarity	NPD955	Approved
0.6923	Remote Similarity	NPD2486	Discontinued
0.6923	Remote Similarity	NPD3926	Phase 2
0.6913	Remote Similarity	NPD7458	Discontinued
0.6912	Remote Similarity	NPD9494	Approved
0.6912	Remote Similarity	NPD454	Approved
0.6908	Remote Similarity	NPD7318	Phase 3
0.6901	Remote Similarity	NPD6099	Approved
0.6901	Remote Similarity	NPD6100	Approved
0.6894	Remote Similarity	NPD3847	Discontinued
0.6887	Remote Similarity	NPD7577	Discontinued
0.6885	Remote Similarity	NPD5909	Discontinued
0.6885	Remote Similarity	NPD164	Approved
0.6879	Remote Similarity	NPD6166	Phase 2
0.6879	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.687	Remote Similarity	NPD5691	Approved
0.687	Remote Similarity	NPD3049	Approved
0.687	Remote Similarity	NPD3445	Approved
0.687	Remote Similarity	NPD3443	Approved
0.687	Remote Similarity	NPD3444	Approved
0.6866	Remote Similarity	NPD4379	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD7804	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD9265	Clinical (unspecified phase)

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