NPASS Compound

Structure

CID214036 OpenBabel06191716002D 23 24 0 0 0 0 0 0 0 0999 V2000 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 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 1.7321 -0.0000 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 -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 -4.3301 0.5000 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 0.8660 0.5000 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 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 5 9 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	317.13
Volume:	321.968
LogP:	2.14
LogD:	1.916
LogS:	-3.512
# Rotatable Bonds:	6
TPSA:	65.07
# H-Bond Aceptor:	6
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	6

MedChem Properties

QED Drug-Likeness Score:	0.614
Synthetic Accessibility Score:	2.654
Fsp3:	0.294
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
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:	-4.6
MDCK Permeability:	1.4420897969102953e-05
Pgp-inhibitor:	0.515
Pgp-substrate:	0.225
Human Intestinal Absorption (HIA):	0.051
20% Bioavailability (F20%):	0.003
30% Bioavailability (F30%):	0.897

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.985
Plasma Protein Binding (PPB):	51.09991455078125%
Volume Distribution (VD):	0.421
Pgp-substrate:	21.4555606842041%

ADMET: Metabolism

CYP1A2-inhibitor:	0.82
CYP1A2-substrate:	0.964
CYP2C19-inhibitor:	0.185
CYP2C19-substrate:	0.46
CYP2C9-inhibitor:	0.103
CYP2C9-substrate:	0.889
CYP2D6-inhibitor:	0.3
CYP2D6-substrate:	0.337
CYP3A4-inhibitor:	0.116
CYP3A4-substrate:	0.431

ADMET: Excretion

Clearance (CL):	9.343
Half-life (T1/2):	0.816

ADMET: Toxicity

hERG Blockers:	0.049
Human Hepatotoxicity (H-HT):	0.152
Drug-inuced Liver Injury (DILI):	0.126
AMES Toxicity:	0.04
Rat Oral Acute Toxicity:	0.01
Maximum Recommended Daily Dose:	0.046
Skin Sensitization:	0.93
Carcinogencity:	0.687
Eye Corrosion:	0.014
Eye Irritation:	0.181
Respiratory Toxicity:	0.026

Download Data

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

Natural Product: NPC214036

Natural Product ID:	NPC214036
*Common Name:**	Piplartine
IUPAC Name:	1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
Synonyms:	Piplartine
Standard InCHIKey:	VABYUUZNAVQNPG-BQYQJAHWSA-N
Standard InCHI:	InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
SMILES:	COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(c1OC)OC
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL465843
PubChem CID:	637858
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000476] Cinnamic acids and derivatives

*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
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	fruit	n.a.	DOI[10.1016/S0040-4039(01)00209-X]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10575373]
NPO10274	Pothomorphe peltata	n.a.	n.a.	n.a.	n.a.	Dominican Republic	n.a.	PMID[11430019]
NPO3634	Robinia pseudoacacia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11551759]
NPO6544	Carpesium longifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14695795]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15467205]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[16808005]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16872768]
NPO12933	Gymnadenia conopsea	Species	Orchidaceae	Eukaryota	tubers	n.a.	n.a.	PMID[18348533]
NPO3968	Dracontium loretense	Species	Araceae	Eukaryota	corms	Iquitos, Peru	2005-MAY	PMID[19341262]
NPO3968	Dracontium loretense	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19341262]
NPO10666	Verbesina virginica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19485332]
NPO10742	Galium verum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20209910]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	fruits	n.a.	n.a.	PMID[20839888]
NPO16665	Tephrosia semiglabra	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	PMID[2089123]
NPO33320	piper aborescens	Species	Piperaceae	Eukaryota	leaves	n.a.	n.a.	PMID[2089124]
NPO3634	Robinia pseudoacacia	Species	Fabaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[21214467]
NPO12933	Gymnadenia conopsea	Species	Orchidaceae	Eukaryota	n.a.	tuber	n.a.	PMID[21322946]
NPO4251	Photorhabdus luminescens	Species	Morganellaceae	Bacteria	n.a.	n.a.	n.a.	PMID[22909174]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23102654]
NPO12125	Pseudomonas stutzeri	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	PMID[23149469]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23434420]
NPO6648	Piper retrofractum	Species	Piperaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[23506561]
NPO6648	Piper retrofractum	Species	Piperaceae	Eukaryota	leaves	n.a.	n.a.	PMID[25127165]
NPO4251	Photorhabdus luminescens	Species	Morganellaceae	Bacteria	n.a.	n.a.	n.a.	PMID[25988621]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31103896]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7933	Piper sulvaticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10742	Galium verum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3634	Robinia pseudoacacia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22661	Pinus aristata	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6544	Carpesium longifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12933	Gymnadenia conopsea	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7158	Schefflera venulosa	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO350	Piper cenocladum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12933	Gymnadenia conopsea	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3634	Robinia pseudoacacia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO350	Piper cenocladum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7933	Piper sulvaticum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12383	Frullania brasiliensis	Species	Frullaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22661	Pinus aristata	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6648	Piper retrofractum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10742	Galium verum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6544	Carpesium longifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27487	Silene banksia	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7158	Schefflera venulosa	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3634	Robinia pseudoacacia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10742	Galium verum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO964	Homalium laurifolium	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11024	Bellardia viscosa	Species	Orobanchaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9166	Monascus rubropunctatus	Species	Fellodistomidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13059	Abies webbiana	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9950	Coelogyne nitida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10666	Verbesina virginica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12933	Gymnadenia conopsea	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27487	Silene banksia	Species	Caryophyllaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO230	Palisota barteri	Species	Commelinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13234	Gyalolechia fulgida	Species	Teloschistaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO876	Didymosphaeria enalia	Species	Didymosphaeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28928	Piper nigrum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11511	Cochlearia officinalis	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO350	Piper cenocladum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7158	Schefflera venulosa	Species	Araliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18852	Plenckia populnea	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO43	Leifsonia aquatica	Species	Microbacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO17547	Dryopteris arguta	Species	Dryopteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12488	Bupleurum rigidum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22661	Pinus aristata	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3634	Robinia pseudoacacia	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23642	Penicillium tardum	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11137	Dichotomanthes tristaniicarpa	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6544	Carpesium longifolium	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17401	Kopsia lapidilecta	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7536	Mycoplasma mycoides	Species	Mycoplasmataceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO6880	Crocus corsicus	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10742	Galium verum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2393	Matsumurella chinensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26237	Piper longum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4251	Photorhabdus luminescens	Species	Morganellaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO16665	Tephrosia semiglabra	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12125	Pseudomonas stutzeri	Species	Pseudomonadaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO10459	Brickellia longifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12383	Frullania brasiliensis	Species	Frullaniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3968	Dracontium loretense	Species	Araceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6428	Euphorbia wangii	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8639	Agaricus xanthodermus	Species	Agaricaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6648	Piper retrofractum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2840	Podocarpus minor	Species	Podocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO984	Hippocrepis emerus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10274	Pothomorphe peltata	n.a.	n.a.	n.a.	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	6
EC50	9
ED50	4
GI50	5
IC50	99
Others	96
Potency	50

Activity Type	# Activity
Cell Line	129
CELL-LINE	12
Individual Protein	47
NON-MOLECULAR	10
Organism	30
Others	41

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT81	Cell Line	A549	Homo sapiens	ED50	=	0.6	ug ml-1	PMID[564146]
NPT139	Cell Line	HT-29	Homo sapiens	ED50	=	0.45	ug ml-1	PMID[564146]
NPT91	Cell Line	KB	Homo sapiens	ED50	=	1.8	ug ml-1	PMID[564146]
NPT168	Cell Line	P388	Mus musculus	ED50	=	0.9	ug ml-1	PMID[564146]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	19952.6	nM	PMID[564147]
NPT537	Individual Protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	6309.6	nM	PMID[564148]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	8912.5	nM	PMID[564147]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	7943.3	nM	PMID[564147]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	10000.0	nM	PMID[564147]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	25118.9	nM	PMID[564147]
NPT538	Individual Protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	6309.6	nM	PMID[564148]
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	3981.1	nM	PMID[564148]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	25118.9	nM	PMID[564147]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	3162.3	nM	PMID[564147]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	3548.1	nM	PMID[564147]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	50.1	nM	PMID[564147]
NPT1282	Individual Protein	Microphthalmia-associated transcription factor	Homo sapiens	AC50	=	7403.0	nM	PMID[564148]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[564148]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	2310.0	nM	PMID[564148]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[564148]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[564147]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	354.8	nM	PMID[564148]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[564148]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	8199.5	nM	PMID[564148]
NPT477	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3G	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[564148]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	2238.7	nM	PMID[564148]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[564148]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[564148]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	2511.9	nM	PMID[564148]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	1835.6	nM	PMID[564148]
NPT1283	Individual Protein	Paired box protein Pax-8	Homo sapiens	AC50	=	60530.0	nM	PMID[564148]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2592.9	nM	PMID[564147]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	4109.5	nM	PMID[564147]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2059.6	nM	PMID[564148]
NPT1283	Individual Protein	Paired box protein Pax-8	Homo sapiens	AC50	=	2690.0	nM	PMID[564148]
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[564148]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	25118.9	nM	PMID[564148]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	6040.0	nM	PMID[564152]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	8460.0	nM	PMID[564152]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	22850.0	nM	PMID[564152]
NPT1374	Cell Line	WI-38	Homo sapiens	IC50	=	26780.0	nM	PMID[564152]
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	35040.0	nM	PMID[564152]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	91.0	%	PMID[564153]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	11.0	%	PMID[564153]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	115.0	%	PMID[564153]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	77.0	%	PMID[564153]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	3000.0	nM	PMID[564153]
NPT941	Cell Line	HaCaT	Homo sapiens	IC50	=	16000.0	nM	PMID[564155]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	EC50	=	4390.0	nM	PMID[564156]
NPT81	Cell Line	A549	Homo sapiens	EC50	=	12200.0	nM	PMID[564156]
NPT1083	Cell Line	A-375	Homo sapiens	EC50	=	6170.0	nM	PMID[564156]
NPT941	Cell Line	HaCaT	Homo sapiens	EC50	=	4460.0	nM	PMID[564156]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	6140.0	nM	PMID[564159]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	6540.0	nM	PMID[564159]
NPT1125	Cell Line	T98G	Homo sapiens	IC50	=	4920.0	nM	PMID[564159]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	5490.0	nM	PMID[564159]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	10000.0	nM	PMID[564161]
NPT81	Cell Line	A549	Homo sapiens	TGI	=	41.23	%	PMID[564161]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	8900.0	nM	PMID[564161]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	9200.0	nM	PMID[564161]
NPT171	Cell Line	MRC5	Homo sapiens	IC50	=	37000.0	nM	PMID[564161]
NPT466	Cell Line	U-937	Homo sapiens	CI	<	0.9	n.a.	PMID[564162]
NPT6530	Cell Line	MOLM-13	Homo sapiens	CI	<=	1.1	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Activity	=	6.2	%	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Activity	=	62.5	%	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Activity	=	81.1	%	PMID[564162]
NPT6530	Cell Line	MOLM-13	Homo sapiens	Activity	=	8.0	%	PMID[564162]
NPT6530	Cell Line	MOLM-13	Homo sapiens	Activity	=	53.6	%	PMID[564162]
NPT6530	Cell Line	MOLM-13	Homo sapiens	Activity	=	77.5	%	PMID[564162]
NPT1951	Cell Line	CMK	Homo sapiens	IC50	=	2815.0	nM	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	2174.0	nM	PMID[564162]
NPT1649	Cell Line	MV4-11	Homo sapiens	IC50	=	1439.0	nM	PMID[564162]
NPT6530	Cell Line	MOLM-13	Homo sapiens	IC50	=	1838.0	nM	PMID[564162]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	1778.0	nM	PMID[564162]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	2250.0	nM	PMID[564162]
NPT1951	Cell Line	CMK	Homo sapiens	IC50	=	1911.0	nM	PMID[564162]
NPT1951	Cell Line	CMK	Homo sapiens	IC50	=	612.7	nM	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	767.0	nM	PMID[564162]
NPT1649	Cell Line	MV4-11	Homo sapiens	IC50	=	289.1	nM	PMID[564162]
NPT6530	Cell Line	MOLM-13	Homo sapiens	IC50	=	934.5	nM	PMID[564162]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	529.2	nM	PMID[564162]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	1128.0	nM	PMID[564162]
NPT1951	Cell Line	CMK	Homo sapiens	IC50	=	421.8	nM	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	1.0	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	4.1	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	0.9	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	0.8	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	1.8	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	0.6	n.a.	PMID[564162]
NPT466	Cell Line	U-937	Homo sapiens	Ratio	=	1.4	n.a.	PMID[564162]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	7340.0	nM	PMID[564163]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	6840.0	nM	PMID[564163]
NPT2405	Cell Line	SAOS-2	Homo sapiens	Activity	=	33.0	%	PMID[564163]
NPT2405	Cell Line	SAOS-2	Homo sapiens	Activity	=	26.0	%	PMID[564163]
NPT2405	Cell Line	SAOS-2	Homo sapiens	FC	=	2.0	n.a.	PMID[564163]
NPT1374	Cell Line	WI-38	Homo sapiens	IC50	>	100000.0	nM	PMID[564163]
NPT2405	Cell Line	SAOS-2	Homo sapiens	IC50	=	7310.0	nM	PMID[564163]
NPT1045	Cell Line	U2OS	Homo sapiens	IC50	=	9490.0	nM	PMID[564163]
NPT1086	Cell Line	SK-HEP1	Homo sapiens	IC50	=	13300.0	nM	PMID[564163]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	10600.0	nM	PMID[564163]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	5090.0	nM	PMID[564164]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	15220.0	nM	PMID[564164]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	8170.0	nM	PMID[564164]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	=	16150.0	nM	PMID[564164]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	5050.0	nM	PMID[564164]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	15280.0	nM	PMID[564164]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	8130.0	nM	PMID[564164]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	=	17340.0	nM	PMID[564164]
NPT393	Cell Line	HCT-116	Homo sapiens	TGI	=	60.6	%	PMID[564164]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	2650.0	nM	PMID[564164]
NPT323	Cell Line	SW-620	Homo sapiens	IC50	=	4620.0	nM	PMID[564164]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	4100.0	nM	PMID[564164]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	1200.0	nM	PMID[564165]
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	1400.0	nM	PMID[564165]
NPT2257	Cell Line	MCF-10A	Homo sapiens	Activity	=	90.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	16.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	19.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	15.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	21.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	5.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	10.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	20.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	6.0	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	4.3	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	4.9	%	PMID[564165]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	8000.0	nM	PMID[564165]
NPT15	Cell Line	Jurkat	Homo sapiens	IC50	=	5000.0	nM	PMID[564165]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	8130.0	nM	PMID[564167]
NPT139	Cell Line	HT-29	Homo sapiens	IC50	=	2650.0	nM	PMID[564167]
NPT180	Cell Line	HCT-8	Homo sapiens	IC50	=	4100.0	nM	PMID[564167]
NPT393	Cell Line	HCT-116	Homo sapiens	Activity	=	53.0	%	PMID[564167]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	=	7100.0	nM	PMID[564168]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	>	10000.0	nM	PMID[564168]
NPT858	Cell Line	LNCaP	Homo sapiens	GI50	=	9200.0	nM	PMID[564168]
NPT38	Individual Protein	Signal transducer and activator of transcription 3	Homo sapiens	IC50	=	7000.0	nM	PMID[564168]
NPT38	Individual Protein	Signal transducer and activator of transcription 3	Homo sapiens	Ratio	=	0.8	n.a.	PMID[564168]
NPT38	Individual Protein	Signal transducer and activator of transcription 3	Homo sapiens	Ratio	=	0.7	n.a.	PMID[564168]
NPT90	Cell Line	DU-145	Homo sapiens	Ratio	=	1.0	n.a.	PMID[564168]
NPT38	Individual Protein	Signal transducer and activator of transcription 3	Homo sapiens	Ratio	=	0.5	n.a.	PMID[564168]
NPT38	Individual Protein	Signal transducer and activator of transcription 3	Homo sapiens	Ratio	=	0.3	n.a.	PMID[564168]
NPT90	Cell Line	DU-145	Homo sapiens	Ratio	=	1.1	n.a.	PMID[564168]
NPT90	Cell Line	DU-145	Homo sapiens	Ratio	=	0.9	n.a.	PMID[564168]
NPT858	Cell Line	LNCaP	Homo sapiens	GI50	>	10000.0	nM	PMID[564168]
NPT1374	Cell Line	WI-38	Homo sapiens	EC50	=	20300.0	nM	PMID[564169]
NPT1374	Cell Line	WI-38	Homo sapiens	EC50	=	8000.0	nM	PMID[564169]
NPT2846	Cell Line	BHK-21	Cricetulus griseus	CC50	=	40140.0	nM	PMID[564170]
NPT6255	Individual Protein	Thioredoxin reductase 1	Homo sapiens	IC50	=	45880.0	nM	PMID[564171]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	IC50	=	5940.0	nM	PMID[564171]
NPT1535	Cell Line	U-87 MG	Homo sapiens	IC50	=	7180.0	nM	PMID[564171]
NPT941	Cell Line	HaCaT	Homo sapiens	IC50	=	3030.0	nM	PMID[564171]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	6800.0	nM	PMID[564174]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	5600.0	nM	PMID[564174]
NPT393	Cell Line	HCT-116	Homo sapiens	IC50	=	6900.0	nM	PMID[564174]
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	=	8100.0	nM	PMID[564174]
NPT6255	Individual Protein	Thioredoxin reductase 1	Homo sapiens	IC50	=	1800.0	nM	PMID[564174]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	3720.0	nM	PMID[564176]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	4400.0	nM	PMID[564176]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	3200.0	nM	PMID[564176]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	1670.0	nM	PMID[564176]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	44.9	%	PMID[564176]
NPT2	Others	Unspecified		Potency	=	794.3	nM	PMID[564147]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	35481.3	nM	PMID[564147]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	10000.0	nM	PMID[564147]
NPT2	Others	Unspecified		Potency	=	20596.2	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	=	22387.2	nM	PMID[564147]
NPT2	Others	Unspecified		Potency	n.a.	18356.4	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	8199.5	nM	PMID[564148]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	18526.0	nM	PMID[564148]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	1000.0	nM	PMID[564148]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	9285.0	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	11220.2	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	31622.8	nM	PMID[564148]
NPT2564	Organism	Blumeria graminis	Blumeria graminis	Activity	=	0.0	%	PMID[564149]
NPT829	Organism	Puccinia recondita	Puccinia recondita	Activity	=	0.0	%	PMID[564149]
NPT825	Organism	Phytophthora infestans	Phytophthora infestans	Activity	=	0.0	%	PMID[564149]
NPT635	Organism	Botryotinia fuckeliana	Botryotinia fuckeliana	Activity	=	0.0	%	PMID[564149]
NPT529	Organism	Rhizoctonia solani	Rhizoctonia solani	Activity	=	0.0	%	PMID[564149]
NPT1198	Organism	Magnaporthe grisea	Magnaporthe grisea	Activity	=	0.0	%	PMID[564149]
NPT1198	Organism	Magnaporthe grisea	Magnaporthe grisea	Activity	=	10.0	%	PMID[564149]
NPT580	Organism	Trypanosoma cruzi	Trypanosoma cruzi	IC50	=	21000.0	nM	PMID[564150]
NPT2	Others	Unspecified		Potency	n.a.	4109.5	nM	PMID[564148]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	5804.8	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	19952.6	nM	PMID[564147]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	AC50	=	17390.0	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[564148]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[564147]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	5860.0	nM	PMID[564152]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	69460.0	nM	PMID[564152]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	2000.0	nM	PMID[564154]
NPT27	Others	Unspecified		Ratio IC50	=	3.7	n.a.	PMID[564154]
NPT27	Others	Unspecified		Ratio IC50	=	5.0	n.a.	PMID[564155]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3200.0	nM	PMID[564155]
NPT27	Others	Unspecified		EC50	=	13100.0	nM	PMID[564156]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	11500.0	nM	PMID[564156]
NPT27	Others	Unspecified		EC50	=	18100.0	nM	PMID[564156]
NPT2	Others	Unspecified		Potency	n.a.	12589.3	nM	PMID[564148]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	4040.0	nM	PMID[564159]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3430.0	nM	PMID[564159]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3810.0	nM	PMID[564159]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	3900.0	nM	PMID[564159]
NPT35	Others	n.a.		K	=	0.46	/M/s	PMID[564160]
NPT2	Others	Unspecified		IC50	>	100000.0	nM	PMID[564160]
NPT2	Others	Unspecified		Inhibition	=	30.7	%	PMID[564160]
NPT35	Others	n.a.		permeability	=	24.56	10'-6 cm/s	PMID[564161]
NPT35	Others	n.a.		Solubility	=	0.75	ug.mL-1	PMID[564161]
NPT35	Others	n.a.		LogD	=	2.84	n.a.	PMID[564161]
NPT2	Others	Unspecified		IC50	=	3097.0	nM	PMID[564162]
NPT2	Others	Unspecified		IC50	=	1620.0	nM	PMID[564162]
NPT2	Others	Unspecified		IC50	=	1037.0	nM	PMID[564162]
NPT2	Others	Unspecified		IC50	=	442.4	nM	PMID[564162]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Cmax	=	0.5638	ug.mL-1	PMID[564164]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	T1/2	=	2.87	hr	PMID[564164]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	AUC	=	273.0	ng.hr.mL-1	PMID[564164]
NPT35	Others	n.a.		Solubility	=	0.32	ug.mL-1	PMID[564164]
NPT35	Others	n.a.		Solubility	=	1.63	ug.mL-1	PMID[564164]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Vdss	=	0.00031	L.kg-1	PMID[564164]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	CL	=	0.001233	mL.min-1.kg-1	PMID[564164]
NPT2	Others	Unspecified		IC50	=	44320.0	nM	PMID[564164]
NPT2	Others	Unspecified		IC50	=	1760.0	nM	PMID[564166]
NPT35	Others	n.a.		Solubility	=	1.63	ug.mL-1	PMID[564167]
NPT2	Others	Unspecified		IC50	=	44320.0	nM	PMID[564167]
NPT32	Organism	Mus musculus	Mus musculus	MTD	>	1.0	g/Kg	PMID[564169]
NPT27	Others	Unspecified		Ratio EC50	=	2.5	n.a.	PMID[564169]
NPT20	Organism	Candida albicans	Candida albicans	IC50	=	94600.0	nM	PMID[564170]
NPT187	Organism	Issatchenkia orientalis	Pichia kudriavzevii	IC50	=	189200.0	nM	PMID[564170]
NPT554	Organism	Candida glabrata	Candida glabrata	IC50	=	189200.0	nM	PMID[564170]
NPT188	Organism	Candida parapsilosis	Candida parapsilosis	IC50	=	94600.0	nM	PMID[564170]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	IC50	=	315330.0	nM	PMID[564170]
NPT20967	CELL-LINE	Platelet	n.a.	Inhibition	=	100.0	%	PMID[564170]
NPT20967	CELL-LINE	Platelet	n.a.	Inhibition	=	23.5	%	PMID[564170]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	0.42	n.a.	PMID[564170]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	0.21	n.a.	PMID[564170]
NPT2	Others	Unspecified		Ratio CC50/IC50	=	0.12	n.a.	PMID[564170]
NPT20967	CELL-LINE	Platelet	n.a.	Inhibition	=	76.4	%	PMID[564170]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	50100.0	nM	PMID[564173]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	IC50	>	50118.72	nM	PMID[564173]
NPT22224	CELL-LINE	Vero C1008	Chlorocebus sabaeus	CC50	n.a.	9550.0	nM	PMID[564173]
NPT22224	CELL-LINE	Vero C1008	Chlorocebus sabaeus	pCC50	n.a.	5.02	n.a.	PMID[564173]
NPT23193	CELL-LINE	Bel7402/5-FU	Homo sapiens	IC50	=	8400.0	nM	PMID[564174]
NPT2	Others	Unspecified		IC50	=	7850.0	nM	PMID[564176]
NPT2	Others	Unspecified		IC50	=	1520.0	nM	PMID[564176]
NPT28078	CELL-LINE	OCI-AML-3	Homo sapiens	IC50	=	1868.0	nM	PMID[564162]
NPT28078	CELL-LINE	OCI-AML-3	Homo sapiens	IC50	=	1109.0	nM	PMID[564162]

☑ 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 NPC214036 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	239
0.1-0.2	2085
0.2-0.3	9158
0.3-0.4	9751
0.4-0.5	4994
0.5-0.6	9737
0.6-0.7	6223
0.7-0.8	478
0.8-0.85	28
0.85-0.9	1
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC113236
0.9412	High Similarity	NPC244338
0.8897	High Similarity	NPC169742
0.8323	Intermediate Similarity	NPC473748
0.8298	Intermediate Similarity	NPC470707
0.8286	Intermediate Similarity	NPC251454
0.8286	Intermediate Similarity	NPC196609
0.8286	Intermediate Similarity	NPC277042
0.8286	Intermediate Similarity	NPC73883
0.8286	Intermediate Similarity	NPC136330
0.8286	Intermediate Similarity	NPC255817
0.8286	Intermediate Similarity	NPC230698
0.8286	Intermediate Similarity	NPC205178
0.8258	Intermediate Similarity	NPC222175
0.8239	Intermediate Similarity	NPC231572
0.8227	Intermediate Similarity	NPC99078
0.8214	Intermediate Similarity	NPC103947
0.8214	Intermediate Similarity	NPC45783
0.8214	Intermediate Similarity	NPC94280
0.8214	Intermediate Similarity	NPC328419
0.8214	Intermediate Similarity	NPC159150
0.8214	Intermediate Similarity	NPC167096
0.8214	Intermediate Similarity	NPC193673
0.8209	Intermediate Similarity	NPC288238
0.8169	Intermediate Similarity	NPC252107
0.8169	Intermediate Similarity	NPC220923
0.8156	Intermediate Similarity	NPC96406
0.8148	Intermediate Similarity	NPC108545
0.8099	Intermediate Similarity	NPC137172
0.8099	Intermediate Similarity	NPC145446
0.8092	Intermediate Similarity	NPC123948
0.8071	Intermediate Similarity	NPC217574
0.8043	Intermediate Similarity	NPC194841
0.8042	Intermediate Similarity	NPC248505
0.8042	Intermediate Similarity	NPC95366
0.8	Intermediate Similarity	NPC310373
0.8	Intermediate Similarity	NPC19242
0.7984	Intermediate Similarity	NPC203924
0.7972	Intermediate Similarity	NPC469808
0.7971	Intermediate Similarity	NPC127604
0.791	Intermediate Similarity	NPC475961
0.791	Intermediate Similarity	NPC254625
0.7899	Intermediate Similarity	NPC27352
0.7895	Intermediate Similarity	NPC471073
0.7895	Intermediate Similarity	NPC270811
0.7883	Intermediate Similarity	NPC238810
0.7863	Intermediate Similarity	NPC204120
0.7832	Intermediate Similarity	NPC241341
0.7832	Intermediate Similarity	NPC36437
0.7832	Intermediate Similarity	NPC233018
0.7829	Intermediate Similarity	NPC165386
0.7829	Intermediate Similarity	NPC218575
0.7817	Intermediate Similarity	NPC318862
0.7801	Intermediate Similarity	NPC262641
0.7794	Intermediate Similarity	NPC166759
0.7794	Intermediate Similarity	NPC472596
0.7778	Intermediate Similarity	NPC180647
0.777	Intermediate Similarity	NPC271985
0.777	Intermediate Similarity	NPC58279
0.777	Intermediate Similarity	NPC300326
0.7762	Intermediate Similarity	NPC137669
0.7762	Intermediate Similarity	NPC245120
0.7762	Intermediate Similarity	NPC5423
0.7756	Intermediate Similarity	NPC329640
0.7746	Intermediate Similarity	NPC240722
0.7746	Intermediate Similarity	NPC244799
0.7737	Intermediate Similarity	NPC477886
0.773	Intermediate Similarity	NPC109275
0.7721	Intermediate Similarity	NPC474565
0.7714	Intermediate Similarity	NPC218323
0.7698	Intermediate Similarity	NPC105513
0.7692	Intermediate Similarity	NPC118419
0.7687	Intermediate Similarity	NPC268317
0.7681	Intermediate Similarity	NPC71579
0.7681	Intermediate Similarity	NPC473411
0.7681	Intermediate Similarity	NPC261661
0.7681	Intermediate Similarity	NPC262253
0.7676	Intermediate Similarity	NPC123127
0.7676	Intermediate Similarity	NPC27239
0.7676	Intermediate Similarity	NPC48315
0.7671	Intermediate Similarity	NPC225745
0.7667	Intermediate Similarity	NPC110337
0.7664	Intermediate Similarity	NPC199023
0.766	Intermediate Similarity	NPC172403
0.7655	Intermediate Similarity	NPC145769
0.7655	Intermediate Similarity	NPC11147
0.7655	Intermediate Similarity	NPC111635
0.7647	Intermediate Similarity	NPC15805
0.7647	Intermediate Similarity	NPC308217
0.7639	Intermediate Similarity	NPC319969
0.763	Intermediate Similarity	NPC304208
0.763	Intermediate Similarity	NPC280001
0.763	Intermediate Similarity	NPC185738
0.763	Intermediate Similarity	NPC52464
0.7626	Intermediate Similarity	NPC282496
0.7626	Intermediate Similarity	NPC233526
0.7619	Intermediate Similarity	NPC296898
0.7616	Intermediate Similarity	NPC473934
0.7606	Intermediate Similarity	NPC210674
0.7606	Intermediate Similarity	NPC474623
0.7606	Intermediate Similarity	NPC474651
0.7595	Intermediate Similarity	NPC26353
0.7589	Intermediate Similarity	NPC244364
0.7586	Intermediate Similarity	NPC36490
0.7574	Intermediate Similarity	NPC63083
0.7574	Intermediate Similarity	NPC277460
0.7568	Intermediate Similarity	NPC164148
0.7568	Intermediate Similarity	NPC43500
0.7557	Intermediate Similarity	NPC82016
0.7554	Intermediate Similarity	NPC194626
0.7551	Intermediate Similarity	NPC28641
0.7551	Intermediate Similarity	NPC194359
0.7551	Intermediate Similarity	NPC286843
0.7535	Intermediate Similarity	NPC291847
0.7534	Intermediate Similarity	NPC92830
0.7534	Intermediate Similarity	NPC309953
0.7518	Intermediate Similarity	NPC208950
0.7518	Intermediate Similarity	NPC472093
0.7518	Intermediate Similarity	NPC57490
0.7518	Intermediate Similarity	NPC82483
0.7518	Intermediate Similarity	NPC298757
0.7518	Intermediate Similarity	NPC251855
0.7518	Intermediate Similarity	NPC265483
0.7518	Intermediate Similarity	NPC117214
0.7518	Intermediate Similarity	NPC193544
0.7518	Intermediate Similarity	NPC221077
0.7518	Intermediate Similarity	NPC233410
0.7518	Intermediate Similarity	NPC299584
0.7518	Intermediate Similarity	NPC475169
0.7518	Intermediate Similarity	NPC203133
0.7518	Intermediate Similarity	NPC116907
0.7518	Intermediate Similarity	NPC105925
0.7518	Intermediate Similarity	NPC17943
0.7517	Intermediate Similarity	NPC123954
0.7516	Intermediate Similarity	NPC329717
0.7516	Intermediate Similarity	NPC474858
0.7516	Intermediate Similarity	NPC190931
0.75	Intermediate Similarity	NPC179309
0.75	Intermediate Similarity	NPC307042
0.75	Intermediate Similarity	NPC476399
0.75	Intermediate Similarity	NPC79184
0.75	Intermediate Similarity	NPC33271
0.75	Intermediate Similarity	NPC259638
0.7483	Intermediate Similarity	NPC304747
0.7483	Intermediate Similarity	NPC234865
0.7482	Intermediate Similarity	NPC75713
0.7481	Intermediate Similarity	NPC245115
0.7467	Intermediate Similarity	NPC300611
0.7466	Intermediate Similarity	NPC472522
0.7465	Intermediate Similarity	NPC18924
0.7465	Intermediate Similarity	NPC44748
0.7465	Intermediate Similarity	NPC223136
0.7465	Intermediate Similarity	NPC78974
0.7465	Intermediate Similarity	NPC214406
0.7465	Intermediate Similarity	NPC50683
0.7465	Intermediate Similarity	NPC28730
0.7465	Intermediate Similarity	NPC285725
0.7465	Intermediate Similarity	NPC112571
0.7465	Intermediate Similarity	NPC103823
0.7464	Intermediate Similarity	NPC61516
0.7464	Intermediate Similarity	NPC10932
0.7464	Intermediate Similarity	NPC247364
0.7464	Intermediate Similarity	NPC229401
0.7464	Intermediate Similarity	NPC232084
0.745	Intermediate Similarity	NPC470962
0.745	Intermediate Similarity	NPC270256
0.745	Intermediate Similarity	NPC44573
0.7445	Intermediate Similarity	NPC474612
0.7432	Intermediate Similarity	NPC193528
0.7432	Intermediate Similarity	NPC167517
0.7431	Intermediate Similarity	NPC469963
0.7431	Intermediate Similarity	NPC469951
0.7431	Intermediate Similarity	NPC196026
0.7431	Intermediate Similarity	NPC200555
0.7429	Intermediate Similarity	NPC270326
0.7426	Intermediate Similarity	NPC193067
0.7415	Intermediate Similarity	NPC474600
0.7415	Intermediate Similarity	NPC138365
0.7415	Intermediate Similarity	NPC475828
0.7413	Intermediate Similarity	NPC74817
0.7413	Intermediate Similarity	NPC474119
0.7413	Intermediate Similarity	NPC159968
0.7413	Intermediate Similarity	NPC242032
0.7413	Intermediate Similarity	NPC293054
0.7413	Intermediate Similarity	NPC210355
0.7413	Intermediate Similarity	NPC82679
0.7413	Intermediate Similarity	NPC124452
0.7413	Intermediate Similarity	NPC169474
0.7413	Intermediate Similarity	NPC324112
0.7413	Intermediate Similarity	NPC282000
0.7413	Intermediate Similarity	NPC246620
0.7413	Intermediate Similarity	NPC127587
0.7413	Intermediate Similarity	NPC236791
0.741	Intermediate Similarity	NPC189844
0.741	Intermediate Similarity	NPC269843
0.741	Intermediate Similarity	NPC14007
0.741	Intermediate Similarity	NPC109083
0.741	Intermediate Similarity	NPC224814
0.741	Intermediate Similarity	NPC471877
0.741	Intermediate Similarity	NPC60962

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 NPC214036 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	164
0.1-0.2	887
0.2-0.3	1376
0.3-0.4	2574
0.4-0.5	2357
0.5-0.6	1310
0.6-0.7	433
0.7-0.8	46
0.8-0.85	2
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9	High Similarity	NPD5297	Approved
0.8286	Intermediate Similarity	NPD2492	Phase 1
0.8207	Intermediate Similarity	NPD2219	Phase 1
0.7973	Intermediate Similarity	NPD4357	Discontinued
0.7847	Intermediate Similarity	NPD6111	Discontinued
0.7785	Intermediate Similarity	NPD7124	Phase 2
0.7718	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7692	Intermediate Similarity	NPD5353	Approved
0.7681	Intermediate Similarity	NPD2981	Phase 2
0.763	Intermediate Similarity	NPD5536	Phase 2
0.7626	Intermediate Similarity	NPD2982	Phase 2
0.7626	Intermediate Similarity	NPD2983	Phase 2
0.7566	Intermediate Similarity	NPD1424	Approved
0.7566	Intermediate Similarity	NPD3146	Approved
0.7566	Intermediate Similarity	NPD3688	Clinical (unspecified phase)
0.7516	Intermediate Similarity	NPD4585	Approved
0.7484	Intermediate Similarity	NPD7261	Clinical (unspecified phase)
0.7483	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD2423	Clinical (unspecified phase)
0.7413	Intermediate Similarity	NPD3018	Phase 2
0.7403	Intermediate Similarity	NPD1351	Approved
0.7403	Intermediate Similarity	NPD1349	Approved
0.7403	Intermediate Similarity	NPD1350	Approved
0.7391	Intermediate Similarity	NPD5677	Discontinued
0.7389	Intermediate Similarity	NPD5089	Approved
0.7389	Intermediate Similarity	NPD5090	Approved
0.7389	Intermediate Similarity	NPD6386	Approved
0.7389	Intermediate Similarity	NPD6385	Approved
0.7379	Intermediate Similarity	NPD5718	Phase 2
0.7372	Intermediate Similarity	NPD824	Approved
0.7372	Intermediate Similarity	NPD1408	Clinical (unspecified phase)
0.7362	Intermediate Similarity	NPD5242	Approved
0.7355	Intermediate Similarity	NPD6662	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD4236	Phase 3
0.7351	Intermediate Similarity	NPD4237	Approved
0.7325	Intermediate Similarity	NPD4678	Approved
0.7325	Intermediate Similarity	NPD4675	Approved
0.7325	Intermediate Similarity	NPD1337	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD7533	Approved
0.7319	Intermediate Similarity	NPD7534	Approved
0.731	Intermediate Similarity	NPD3027	Phase 3
0.7308	Intermediate Similarity	NPD4210	Discontinued
0.7254	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD6896	Approved
0.7248	Intermediate Similarity	NPD6895	Approved
0.7219	Intermediate Similarity	NPD7549	Discontinued
0.7206	Intermediate Similarity	NPD5283	Phase 1
0.7205	Intermediate Similarity	NPD6788	Approved
0.7192	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.719	Intermediate Similarity	NPD5481	Discontinued
0.7179	Intermediate Similarity	NPD7314	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7109	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD7110	Phase 1
0.7152	Intermediate Similarity	NPD4005	Discontinued
0.7124	Intermediate Similarity	NPD3060	Approved
0.7124	Intermediate Similarity	NPD2654	Approved
0.7107	Intermediate Similarity	NPD6876	Approved
0.7107	Intermediate Similarity	NPD6875	Approved
0.7099	Intermediate Similarity	NPD5019	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7086	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7083	Intermediate Similarity	NPD2922	Phase 1
0.7067	Intermediate Similarity	NPD2653	Approved
0.7063	Intermediate Similarity	NPD6873	Phase 2
0.7025	Intermediate Similarity	NPD6980	Clinical (unspecified phase)
0.702	Intermediate Similarity	NPD743	Approved
0.7015	Intermediate Similarity	NPD1358	Approved
0.7007	Intermediate Similarity	NPD3537	Clinical (unspecified phase)
0.7006	Intermediate Similarity	NPD4123	Phase 3
0.7006	Intermediate Similarity	NPD3473	Clinical (unspecified phase)
0.6948	Remote Similarity	NPD1044	Clinical (unspecified phase)
0.6933	Remote Similarity	NPD5978	Approved
0.6933	Remote Similarity	NPD5977	Approved
0.6928	Remote Similarity	NPD3539	Phase 1
0.6923	Remote Similarity	NPD8252	Approved
0.6923	Remote Similarity	NPD8099	Discontinued
0.6923	Remote Similarity	NPD8251	Approved
0.6914	Remote Similarity	NPD4157	Discontinued
0.6913	Remote Similarity	NPD3144	Approved
0.6913	Remote Similarity	NPD3145	Approved
0.6903	Remote Similarity	NPD5177	Phase 3
0.6903	Remote Similarity	NPD4162	Approved
0.6901	Remote Similarity	NPD6996	Clinical (unspecified phase)
0.6899	Remote Similarity	NPD4584	Approved
0.6899	Remote Similarity	NPD3157	Approved
0.6899	Remote Similarity	NPD3158	Phase 1
0.6899	Remote Similarity	NPD7447	Phase 1
0.6897	Remote Similarity	NPD1421	Approved
0.6897	Remote Similarity	NPD1420	Approved
0.6883	Remote Similarity	NPD3540	Phase 1
0.6882	Remote Similarity	NPD8156	Discontinued
0.6875	Remote Similarity	NPD3687	Approved
0.6875	Remote Similarity	NPD3705	Approved
0.6875	Remote Similarity	NPD3686	Approved
0.6875	Remote Similarity	NPD1653	Approved
0.6871	Remote Similarity	NPD6668	Clinical (unspecified phase)
0.6867	Remote Similarity	NPD2245	Discovery
0.6867	Remote Similarity	NPD2674	Phase 3
0.6864	Remote Similarity	NPD3489	Phase 3
0.6859	Remote Similarity	NPD7466	Approved
0.6853	Remote Similarity	NPD2668	Approved
0.6853	Remote Similarity	NPD2667	Approved
0.6848	Remote Similarity	NPD4055	Discovery
0.6846	Remote Similarity	NPD3179	Approved
0.6846	Remote Similarity	NPD3180	Approved
0.6835	Remote Similarity	NPD7213	Phase 3
0.6835	Remote Similarity	NPD7837	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD7212	Phase 2
0.6832	Remote Similarity	NPD8158	Clinical (unspecified phase)
0.6829	Remote Similarity	NPD2560	Approved
0.6829	Remote Similarity	NPD2563	Approved
0.6821	Remote Similarity	NPD3140	Approved
0.6821	Remote Similarity	NPD2238	Phase 2
0.6821	Remote Similarity	NPD3142	Approved
0.6815	Remote Similarity	NPD5241	Discontinued
0.6815	Remote Similarity	NPD3134	Approved
0.6813	Remote Similarity	NPD3639	Approved
0.6813	Remote Similarity	NPD2122	Discontinued
0.6813	Remote Similarity	NPD7501	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD3640	Phase 3
0.6813	Remote Similarity	NPD3641	Approved
0.6812	Remote Similarity	NPD228	Approved
0.6809	Remote Similarity	NPD3596	Phase 2
0.6797	Remote Similarity	NPD2200	Suspended
0.6792	Remote Similarity	NPD2335	Discontinued
0.678	Remote Similarity	NPD6377	Clinical (unspecified phase)
0.6779	Remote Similarity	NPD1529	Clinical (unspecified phase)
0.6774	Remote Similarity	NPD1375	Discontinued
0.6774	Remote Similarity	NPD3656	Approved
0.6774	Remote Similarity	NPD7263	Phase 2
0.6768	Remote Similarity	NPD6818	Clinical (unspecified phase)
0.6768	Remote Similarity	NPD2801	Approved
0.6768	Remote Similarity	NPD5772	Approved
0.6768	Remote Similarity	NPD5773	Approved
0.6759	Remote Similarity	NPD422	Phase 1
0.6755	Remote Similarity	NPD554	Clinical (unspecified phase)
0.6752	Remote Similarity	NPD6658	Clinical (unspecified phase)
0.6747	Remote Similarity	NPD7975	Clinical (unspecified phase)
0.6743	Remote Similarity	NPD6618	Phase 2
0.674	Remote Similarity	NPD6621	Clinical (unspecified phase)
0.6732	Remote Similarity	NPD4579	Clinical (unspecified phase)
0.673	Remote Similarity	NPD1774	Approved
0.6727	Remote Similarity	NPD3817	Phase 2
0.6727	Remote Similarity	NPD2415	Discontinued
0.6724	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6723	Remote Similarity	NPD7291	Discontinued
0.6712	Remote Similarity	NPD2232	Approved
0.6712	Remote Similarity	NPD2230	Approved
0.6712	Remote Similarity	NPD2233	Approved
0.6711	Remote Similarity	NPD1530	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1612	Clinical (unspecified phase)
0.6711	Remote Similarity	NPD1613	Approved
0.6709	Remote Similarity	NPD2677	Approved
0.6709	Remote Similarity	NPD5084	Clinical (unspecified phase)
0.6708	Remote Similarity	NPD5976	Discontinued
0.6708	Remote Similarity	NPD6031	Approved
0.6708	Remote Similarity	NPD1670	Discontinued
0.6708	Remote Similarity	NPD6030	Approved
0.6689	Remote Similarity	NPD5110	Phase 2
0.6689	Remote Similarity	NPD5111	Phase 2
0.6689	Remote Similarity	NPD5109	Approved
0.6687	Remote Similarity	NPD3882	Suspended
0.6686	Remote Similarity	NPD4606	Clinical (unspecified phase)
0.6686	Remote Similarity	NPD4166	Phase 2
0.6667	Remote Similarity	NPD2594	Approved
0.6667	Remote Similarity	NPD2595	Approved
0.6667	Remote Similarity	NPD3281	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6783	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD5966	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD8053	Approved
0.6648	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD7090	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD8054	Approved
0.6647	Remote Similarity	NPD2388	Discontinued
0.6646	Remote Similarity	NPD2085	Suspended
0.6646	Remote Similarity	NPD2086	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD3647	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD6331	Phase 2
0.6645	Remote Similarity	NPD3530	Approved
0.6645	Remote Similarity	NPD3532	Approved
0.6645	Remote Similarity	NPD3531	Approved
0.6644	Remote Similarity	NPD7905	Discontinued
0.6644	Remote Similarity	NPD6584	Phase 3
0.6628	Remote Similarity	NPD5940	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD2822	Clinical (unspecified phase)
0.6626	Remote Similarity	NPD4017	Approved
0.6624	Remote Similarity	NPD1372	Clinical (unspecified phase)
0.6624	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD5163	Phase 2
0.6623	Remote Similarity	NPD5746	Approved
0.6622	Remote Similarity	NPD7258	Clinical (unspecified phase)
0.6609	Remote Similarity	NPD6297	Approved
0.6608	Remote Similarity	NPD2898	Approved
0.6608	Remote Similarity	NPD4481	Phase 3
0.6606	Remote Similarity	NPD7945	Clinical (unspecified phase)
0.6606	Remote Similarity	NPD1934	Approved
0.6603	Remote Similarity	NPD2796	Approved
0.6603	Remote Similarity	NPD6032	Approved
0.6603	Remote Similarity	NPD1725	Approved

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