NPASS Compound

Structure

CID263386 OpenBabel06191716062D 21 22 0 0 0 0 0 0 0 0999 V2000 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.8660 -1.5000 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 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 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 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	284.1
Volume:	299.545
LogP:	3.395
LogD:	3.553
LogS:	-3.402
# Rotatable Bonds:	6
TPSA:	66.76
# H-Bond Aceptor:	4
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	4

MedChem Properties

QED Drug-Likeness Score:	0.503
Synthetic Accessibility Score:	1.962
Fsp3:	0.118
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	1
PAINS Alert:	1

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.846
MDCK Permeability:	2.1245603420538828e-05
Pgp-inhibitor:	0.017
Pgp-substrate:	0.003
Human Intestinal Absorption (HIA):	0.027
20% Bioavailability (F20%):	0.755
30% Bioavailability (F30%):	0.965

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.176
Plasma Protein Binding (PPB):	98.0585708618164%
Volume Distribution (VD):	0.472
Pgp-substrate:	1.5687897205352783%

ADMET: Metabolism

CYP1A2-inhibitor:	0.982
CYP1A2-substrate:	0.122
CYP2C19-inhibitor:	0.952
CYP2C19-substrate:	0.069
CYP2C9-inhibitor:	0.87
CYP2C9-substrate:	0.922
CYP2D6-inhibitor:	0.943
CYP2D6-substrate:	0.85
CYP3A4-inhibitor:	0.576
CYP3A4-substrate:	0.242

ADMET: Excretion

Clearance (CL):	15.691
Half-life (T1/2):	0.924

ADMET: Toxicity

hERG Blockers:	0.104
Human Hepatotoxicity (H-HT):	0.079
Drug-inuced Liver Injury (DILI):	0.031
AMES Toxicity:	0.594
Rat Oral Acute Toxicity:	0.152
Maximum Recommended Daily Dose:	0.428
Skin Sensitization:	0.962
Carcinogencity:	0.182
Eye Corrosion:	0.01
Eye Irritation:	0.902
Respiratory Toxicity:	0.127

Download Data

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

Natural Product: NPC263386

Natural Product ID:	NPC263386
*Common Name:**	Caffeic Acid Phenethyl Ester
IUPAC Name:	2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:	Caffeic Acid Phenethyl Ester; Phenethyl 3-(3,4-Dihydroxyphenyl)Acrylate; Phenethyl Caffeate; Trans-Caffeic Acid Phenethyl Ester
Standard InCHIKey:	SWUARLUWKZWEBQ-VQHVLOKHSA-N
Standard InCHI:	InChI=1S/C17H16O4/c18-15-8-6-14(12-16(15)19)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
SMILES:	c1ccc(cc1)CCOC(=O)/C=C/c1ccc(c(c1)O)O
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL319244
PubChem CID:	5281787
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000476] Cinnamic acids and derivatives [CHEMONTID:0001391] Hydroxycinnamic acids and derivatives [CHEMONTID:0000059] Coumaric 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
NPO21072	Rhododendron dauricum	Species	Ericaceae	Eukaryota	n.a.	whole plant	n.a.	DOI[10.1007/BF02329610]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757720]
NPO32539	chinese propolis	Species	Rhytismataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12027739]
NPO33467	taiwanese propolis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[12713401]
NPO21072	Rhododendron dauricum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15270561]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1593279]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	PMID[17548953]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	China	n.a.	PMID[19278239]
NPO32948	propolis	Genus	Rhytismataceae	Eukaryota	n.a.	Ywar Taw village, Shan State of Myanmar	2006-Dec	PMID[19572611]
NPO13379	Schizanthus tricolor	Species	Solanaceae	Eukaryota	Aerial parts	n.a.	n.a.	PMID[20166702]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	exocarp	n.a.	PMID[21114277]
NPO13379	Schizanthus tricolor	Species	Solanaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[21171571]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	bark	n.a.	PMID[21875098]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	PMID[24675423]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24868863]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Bako, Ethiopia		PMID[24926420]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Enemore, Ethiopia		PMID[24926420]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Gedo, Ethiopia		PMID[24926420]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	Holleta, Ethiopia		PMID[24926420]
NPO33094	korean propolis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[24928402]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25089845]
NPO40162	Hoya kerrii	Species	Apocynaceae	Eukaryota	Stems	n.a.	n.a.	PMID[28561586]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Twigs	n.a.	n.a.	PMID[28682072]
NPO3013	Clathria basilana	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	PMID[29094598]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Twigs	n.a.	n.a.	PMID[29883114]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Bark	n.a.	n.a.	Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21072	Rhododendron dauricum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8300	Apis mellifera ligustica	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21072	Rhododendron dauricum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21072	Rhododendron dauricum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21072	Rhododendron dauricum	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11266	Garcinia cambogia	Species	Clusiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13876	Cedrela salvadorensis	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13473	Anodendron affine	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5280	Rubia tetragona	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9569	Licaria chrysophylla	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12006	Apis mellifera	Species	Apidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14369	Pocillopora eydouxi	Species	Pocilloporidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8255	Cinnamomum aromaticum	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4700	Pertusaria truncata	Species	Pertusariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13379	Schizanthus tricolor	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12521	Sphaeranthus confertifolius	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7541	Ormosia hosiei	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3013	Clathria basilana	Species	Microcionidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11842	Petasites laevigatus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14470	Polypodium decumanum	Species	Polypodiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14169	Acrocarpia paniculata	Species	Sargassaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13669	Hertia cheirifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13178	Ornithoglossum viride	Species	Colchicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21072	Rhododendron dauricum	Species	Ericaceae	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	19
ED50	1
IC50	105
Ki	3
LD50	1
MIC	2
Others	119
Potency	129

Activity Type	# Activity
Cell Line	80
CELL-LINE	6
Individual Protein	136
NON-MOLECULAR	26
Organism	29
Others	98
Protein-Protein Interaction	6
SINGLE PROTEIN	2

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7000.0	nM	PMID[537182]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	42000.0	nM	PMID[537183]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	10000.0	nM	PMID[537183]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	=	7079.46	nM	PMID[537186]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	86.89	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	71.17	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	69.14	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	146.2	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	147.15	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	160.43	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	150.18	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	122.08	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	128.4	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	120.18	%	PMID[537188]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	106.53	%	PMID[537188]
NPT113	Cell Line	RAW264.7	Mus musculus	Ratio EC50	=	23.41	n.a.	PMID[537189]
NPT113	Cell Line	RAW264.7	Mus musculus	EC50	=	4518.0	nM	PMID[537189]
NPT113	Cell Line	RAW264.7	Mus musculus	EC50	=	193.0	nM	PMID[537189]
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	58000.0	nM	PMID[537192]
NPT31	Individual Protein	Cyclooxygenase-2	Homo sapiens	IC50	=	82000.0	nM	PMID[537192]
NPT12	Individual Protein	Human immunodeficiency virus type 1 integrase	Human immunodeficiency virus 1	IC50	>	100000.0	nM	PMID[537194]
NPT181	Cell Line	Bel-7402	Homo sapiens	IC50	=	5500.0	nM	PMID[537194]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	26700.0	nM	PMID[537194]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	83600.0	nM	PMID[537194]
NPT453	Cell Line	HT-1080	Homo sapiens	EC50	=	9500.0	nM	PMID[537195]
NPT81	Cell Line	A549	Homo sapiens	EC50	=	27900.0	nM	PMID[537195]
NPT165	Cell Line	HeLa	Homo sapiens	EC50	=	2360.0	nM	PMID[537195]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	1.5	%	PMID[537197]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	70.2	%	PMID[537197]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	1.5	%	PMID[537198]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	70.2	%	PMID[537198]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	1.5	%	PMID[537199]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	70.2	%	PMID[537199]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	2.5	%	PMID[537200]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	67.2	%	PMID[537200]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	0.068	ug.mL-1	PMID[537203]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	1.5	%	PMID[537204]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	70.2	%	PMID[537204]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	1.5	%	PMID[537205]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	70.2	%	PMID[537205]
NPT116	Cell Line	HL-60	Homo sapiens	IC50	=	9800.0	nM	PMID[537206]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	8800.0	nM	PMID[537206]
NPT3887	Cell Line	CNE	Homo sapiens	IC50	=	54000.0	nM	PMID[537206]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	91000.0	nM	PMID[537206]
NPT111	Cell Line	K562	Homo sapiens	IC50	=	46000.0	nM	PMID[537206]
NPT91	Cell Line	KB	Homo sapiens	IC50	=	45200.0	nM	PMID[537206]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	26800.0	nM	PMID[537206]
NPT547	Cell Line	BGC-823	Homo sapiens	IC50	=	19300.0	nM	PMID[537206]
NPT737	Cell Line	HUVEC	Homo sapiens	EC50	=	8000.0	nM	PMID[537207]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	2818.4	nM	PMID[537210]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	19952.6	nM	PMID[537211]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	19952.6	nM	PMID[537210]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PMID[537211]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	5011.9	nM	PMID[537210]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PMID[537210]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PMID[537213]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	15848.9	nM	PMID[537211]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	6309.6	nM	PMID[537210]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	3162.3	nM	PMID[537213]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PMID[537211]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	35481.3	nM	PMID[537211]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	10000.0	nM	PMID[537214]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	79432.8	nM	PMID[537213]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	50118.7	nM	PMID[537211]
NPT53	Individual Protein	4'-phosphopantetheinyl transferase ffp	Bacillus subtilis	Potency	=	56234.1	nM	PMID[537214]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	5623.4	nM	PMID[537210]
NPT54	Individual Protein	Nonstructural protein 1	Influenza A virus	Potency	=	5011.9	nM	PMID[537210]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	31622.8	nM	PMID[537211]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	19952.6	nM	PMID[537213]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	7943.3	nM	PMID[537210]
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	28183.8	nM	PMID[537211]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PMID[537211]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	15811.4	nM	PMID[537214]
NPT58	Individual Protein	Bloom syndrome protein	Homo sapiens	Potency	=	28183.8	nM	PMID[537210]
NPT531	Individual Protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	8912.5	nM	PMID[537211]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	39810.7	nM	PMID[537211]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	14125.4	nM	PMID[537210]
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	31622.8	nM	PMID[537211]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	=	4466.8	nM	PMID[537210]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20587.8	nM	PMID[537212]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[537215]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	3981.1	nM	PMID[537213]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	3548.1	nM	PMID[537210]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	21192.3	nM	PMID[537212]
NPT62	Individual Protein	6-phospho-1-fructokinase	Trypanosoma brucei	Potency	n.a.	33807.8	nM	PMID[537212]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[537212]
NPT1139	Individual Protein	Arachidonate 15-lipoxygenase, type II	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[537211]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	18348.9	nM	PMID[537212]
NPT242	Individual Protein	Dopamine D1 receptor	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[537212]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	18356.4	nM	PMID[537210]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[537215]
NPT71	Cell Line	HEK293	Homo sapiens	Potency	n.a.	8196.1	nM	PMID[537212]
NPT519	Cell Line	SH-SY5Y	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[537212]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[537212]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[537211]
NPT228	Individual Protein	Norepinephrine transporter	Homo sapiens	IC50	=	3787.0	nM	PMID[537221]
NPT228	Individual Protein	Norepinephrine transporter	Homo sapiens	Ki	=	3756.0	nM	PMID[537221]
NPT30	Individual Protein	Cyclooxygenase-1	Homo sapiens	IC50	=	833.0	nM	PMID[537221]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	IC50	=	7912.0	nM	PMID[537221]
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Ki	=	2260.0	nM	PMID[537221]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	IC50	=	686.0	nM	PMID[537221]
NPT285	Individual Protein	Epidermal growth factor receptor erbB1	Homo sapiens	IC50	=	1005.0	nM	PMID[537221]
NPT14	Individual Protein	Tyrosine-protein kinase FYN	Homo sapiens	IC50	=	4214.0	nM	PMID[537221]
NPT286	Individual Protein	Receptor protein-tyrosine kinase erbB-2	Homo sapiens	IC50	=	1329.0	nM	PMID[537221]
NPT13	Individual Protein	Tyrosine-protein kinase LCK	Homo sapiens	IC50	=	2887.0	nM	PMID[537221]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	570.0	nM	PMID[537222]
NPT1270	Individual Protein	Aldo-keto reductase family 1 member B10	Homo sapiens	IC50	=	80.0	nM	PMID[537222]
NPT1270	Individual Protein	Aldo-keto reductase family 1 member B10	Homo sapiens	Ki	=	46.0	nM	PMID[537222]
NPT165	Cell Line	HeLa	Homo sapiens	LD50	=	56.0	uM	PMID[537222]
NPT2971	Individual Protein	DNA dC->dU-editing enzyme APOBEC-3F	Homo sapiens	Potency	n.a.	6309.6	nM	PMID[537215]
NPT3504	Individual Protein	Aldo-keto-reductase family 1 member C3	Homo sapiens	IC50	=	1700.0	nM	PMID[537224]
NPT3506	Individual Protein	Aldo-keto reductase family 1 member C4	Homo sapiens	IC50	=	2300.0	nM	PMID[537224]
NPT3505	Individual Protein	Aldo-keto reductase family 1 member C1	Homo sapiens	IC50	=	13000.0	nM	PMID[537224]
NPT3507	Individual Protein	Aldo-keto reductase family 1 member C2	Homo sapiens	IC50	=	6000.0	nM	PMID[537224]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	5.4	%	PMID[537225]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	45.7	%	PMID[537225]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	98.4	%	PMID[537225]
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	=	100.3	%	PMID[537225]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	76.4	%	PMID[537225]
NPT113	Cell Line	RAW264.7	Mus musculus	Activity	=	15.6	%	PMID[537225]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	3800.0	nM	PMID[537225]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	4610.9	nM	PMID[537215]
NPT100	Individual Protein	Glutaminase kidney isoform, mitochondrial	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[537215]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[537212]
NPT478	Individual Protein	Ataxin-2	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[537215]
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	11220.2	nM	PMID[537215]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[537215]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-8.88	%	PMID[537226]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	1032.3	nM	PMID[537215]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	3264.3	nM	PMID[537211]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2818.4	nM	PMID[537213]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2238.7	nM	PMID[537213]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	1458.1	nM	PMID[537215]
NPT160	Individual Protein	TAR DNA-binding protein 43	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[537215]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2592.9	nM	PMID[537211]
NPT34	Cell Line	BV-2	Mus musculus	IC50	=	6400.0	nM	PMID[537227]
NPT34	Cell Line	BV-2	Mus musculus	Activity	>	90.0	%	PMID[537229]
NPT34	Cell Line	BV-2	Mus musculus	IC50	=	6400.0	nM	PMID[537229]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	51400.0	nM	PMID[537230]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	6200.0	nM	PMID[537230]
NPT858	Cell Line	LNCaP	Homo sapiens	FC	=	5.0	n.a.	PMID[537230]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	33700.0	nM	PMID[537230]
NPT104	Individual Protein	Cerebroside-sulfatase	Homo sapiens	Potency	n.a.	33807.8	nM	PMID[537212]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency	n.a.	17782.8	nM	PMID[537214]
NPT2245	Cell Line	SiHa	Homo sapiens	IC50	=	66920.0	nM	PMID[537235]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	37980.0	nM	PMID[537235]
NPT2609	Cell Line	BeWo	Homo sapiens	IC50	=	2960.0	nM	PMID[537235]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	40870.0	nM	PMID[537235]
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	ED50	=	10.0	uM	PMID[537237]
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	Inhibition	=	62.0	%	PMID[537237]
NPT1305	Individual Protein	Voltage-dependent L-type calcium channel subunit alpha-1C	Cavia porcellus	IC50	=	1100.0	nM	PMID[537238]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	9720.0	nM	PMID[537239]
NPT5559	Individual Protein	Potassium channel subfamily K member 2	Homo sapiens	FC	=	6.5	n.a.	PMID[537240]
NPT4853	Individual Protein	Lymphocyte antigen 96	Homo sapiens	Inhibition	=	25.3	%	PMID[537246]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	9300.0	nM	PMID[537247]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	10000.0	nM	PMID[537249]
NPT681	Cell Line	PC-12	Rattus norvegicus	IC50	=	2000.0	nM	PMID[537253]
NPT681	Cell Line	PC-12	Rattus norvegicus	Activity	=	85.1	%	PMID[537253]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	35.0	%	PMID[537254]
NPT1216	Cell Line	FaDu	Homo sapiens	EC50	=	12100.0	nM	PMID[537254]
NPT179	Cell Line	A2780	Homo sapiens	EC50	=	3500.0	nM	PMID[537254]
NPT139	Cell Line	HT-29	Homo sapiens	EC50	>	30000.0	nM	PMID[537254]
NPT83	Cell Line	MCF7	Homo sapiens	EC50	=	12100.0	nM	PMID[537254]
NPT763	Cell Line	SW-1736	Homo sapiens	EC50	=	4700.0	nM	PMID[537254]
NPT886	Cell Line	NIH3T3	Mus musculus	EC50	=	21400.0	nM	PMID[537254]
NPT570	Individual Protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	970.0	nM	PMID[537255]
NPT401	Cell Line	786-0	Homo sapiens	IC50	=	26800.0	nM	PMID[537255]
NPT401	Cell Line	786-0	Homo sapiens	IC50	=	43800.0	nM	PMID[537255]
NPT1270	Individual Protein	Aldo-keto reductase family 1 member B10	Homo sapiens	IC50	=	390.0	nM	PMID[537261]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	3560.0	nM	PMID[537261]
NPT3506	Individual Protein	Aldo-keto reductase family 1 member C4	Homo sapiens	IC50	=	8250.0	nM	PMID[537261]
NPT3504	Individual Protein	Aldo-keto-reductase family 1 member C3	Homo sapiens	IC50	=	3710.0	nM	PMID[537261]
NPT3505	Individual Protein	Aldo-keto reductase family 1 member C1	Homo sapiens	IC50	=	29240.0	nM	PMID[537261]
NPT3507	Individual Protein	Aldo-keto reductase family 1 member C2	Homo sapiens	IC50	=	25760.0	nM	PMID[537261]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	80000.0	nM	PMID[537263]
NPT744	Cell Line	IMR-32	Homo sapiens	IC50	=	5000.0	nM	PMID[537263]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	-1.9	%	PMID[537184]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	25.5	%	PMID[537184]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	97.5	%	PMID[537184]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	104.1	%	PMID[537184]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	103.5	%	PMID[537184]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	4000.0	nM	PMID[537184]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	40000.0	nM	PMID[537185]
NPT32	Organism	Mus musculus	Mus musculus	IC50	=	15000.0	nM	PMID[537187]
NPT339	Organism	Influenza A virus H3N2	Influenza A virus H3N2	MIC	=	25.0	ug.mL-1	PMID[537190]
NPT1453	Organism	Influenza A virus (A/PR/8/34(H1N1))	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	MIC	=	50.0	ug.mL-1	PMID[537190]
NPT27	Others	Unspecified		Activity	=	50.0	ug ml-1	PMID[537190]
NPT2	Others	Unspecified		Inhibition	=	3.8	%	PMID[537191]
NPT27	Others	Unspecified		Activity	=	103.8	%	PMID[537191]
NPT2	Others	Unspecified		Inhibition	=	1.4	%	PMID[537191]
NPT27	Others	Unspecified		Activity	=	121.1	%	PMID[537191]
NPT2	Others	Unspecified		Inhibition	=	68.2	%	PMID[537191]
NPT27	Others	Unspecified		Activity	=	101.3	%	PMID[537191]
NPT2	Others	Unspecified		Inhibition	=	93.7	%	PMID[537191]
NPT27	Others	Unspecified		Activity	=	138.4	%	PMID[537191]
NPT2	Others	Unspecified		Inhibition	=	99.6	%	PMID[537191]
NPT27	Others	Unspecified		Activity	=	22.1	%	PMID[537191]
NPT2	Others	Unspecified		IC50	=	15000.0	nM	PMID[537191]
NPT1	Others	Radical scavenging activity		Activity	=	39.1	%	PMID[537193]
NPT1	Others	Radical scavenging activity		Activity	=	85.5	%	PMID[537193]
NPT1	Others	Radical scavenging activity		Activity	=	98.5	%	PMID[537193]
NPT1	Others	Radical scavenging activity		Activity	=	99.8	%	PMID[537193]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	44600.0	nM	PMID[537194]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	6790.0	nM	PMID[537195]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	=	300.0	nM	PMID[537195]
NPT20763	CELL-LINE	J774.1	Mus musculus	IC50	=	4800.0	nM	PMID[537196]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	27.5	%	PMID[537201]
NPT35	Others	n.a.		LogP	=	3.36	n.a.	PMID[537201]
NPT2	Others	Unspecified		Inhibition	=	6.0	%	PMID[537202]
NPT2	Others	Unspecified		Inhibition	=	44.0	%	PMID[537202]
NPT2	Others	Unspecified		Inhibition	=	86.0	%	PMID[537202]
NPT2	Others	Unspecified		Inhibition	=	100.0	%	PMID[537202]
NPT2	Others	Unspecified		IC50	=	11000.0	nM	PMID[537202]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	14500.0	nM	PMID[537206]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	42600.0	nM	PMID[537206]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	9900.0	nM	PMID[537206]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	25500.0	nM	PMID[537206]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	10000.0	nM	PMID[537209]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	6309.57	nM	PMID[537209]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12589.25	nM	PMID[537209]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	5011.87	nM	PMID[537209]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	7943.28	nM	PMID[537209]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	11220.2	nM	PMID[537210]
NPT2	Others	Unspecified		Potency	=	35481.3	nM	PMID[537210]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	10000.0	nM	PMID[537210]
NPT2	Others	Unspecified		Potency	=	631.0	nM	PMID[537211]
NPT2	Others	Unspecified		Potency	=	1258.9	nM	PMID[537210]
NPT312	Organism	Saccharomyces cerevisiae	Saccharomyces cerevisiae	Potency	=	2592.9	nM	PMID[537212]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	17782.8	nM	PMID[537213]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	15848.9	nM	PMID[537210]
NPT93	Individual Protein	Survival motor neuron protein	Homo sapiens	Potency	=	15848.9	nM	PMID[537211]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	656.1	nM	PMID[537212]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	5011.9	nM	PMID[537210]
NPT794	Individual Protein	Endonuclease 4	Escherichia coli K-12	Potency	=	25118.9	nM	PMID[537210]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	39810.7	nM	PMID[537213]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	25118.9	nM	PMID[537211]
NPT796	Individual Protein	Peripheral myelin protein 22	Homo sapiens	Potency	=	37933.0	nM	PMID[537210]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	Potency	=	501.2	nM	PMID[537211]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	3288.5	nM	PMID[537212]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	6309.6	nM	PMID[537210]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Potency	=	12589.3	nM	PMID[537210]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	15848.9	nM	PMID[537211]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	17782.8	nM	PMID[537210]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	25118.9	nM	PMID[537214]
NPT940	Individual Protein	Serine/threonine-protein kinase mTOR	Homo sapiens	Potency	=	9268.3	nM	PMID[537212]
NPT2	Others	Unspecified		EC50	=	890.0	nM	PMID[537215]
NPT2	Others	Unspecified		EC50	>	80000.0	nM	PMID[537215]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	37685.8	nM	PMID[537212]
NPT800	Individual Protein	M-phase phosphoprotein 8	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[537210]
NPT2	Others	Unspecified		Potency	n.a.	8199.5	nM	PMID[537212]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	18526.0	nM	PMID[537210]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	14125.4	nM	PMID[537213]
NPT27	Others	Unspecified		Activity	=	65.0	%	PMID[537216]
NPT21702	PROTEIN-PROTEIN INTERACTION	Importin subunit beta-1/Snurportin-1	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[537215]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	223.9	nM	PMID[537210]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	18492.7	nM	PMID[537212]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[537210]
NPT2	Others	Unspecified		Potency	n.a.	891.3	nM	PMID[537215]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	751.2	nM	PMID[537212]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537217]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537218]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537214]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537211]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537219]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537220]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537215]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537213]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[537210]
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	1414.0	nM	PMID[537221]
NPT2	Others	Unspecified		Ratio IC50	=	7.0	n.a.	PMID[537222]
NPT2	Others	Unspecified		AC50	>	70000.0	nM	PMID[537223]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[537215]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[537211]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[537213]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	3689.8	nM	PMID[537212]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	Potency	n.a.	10000.0	nM	PMID[537214]
NPT2	Others	Unspecified		AC50	=	877.0	nM	PMID[537223]
NPT2	Others	Unspecified		AC50	=	1110.0	nM	PMID[537223]
NPT2	Others	Unspecified		Potency	n.a.	7943.3	nM	PMID[537215]
NPT755	Individual Protein	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[537215]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	17.69	%	PMID[537226]
NPT2	Others	Unspecified		Potency	n.a.	20596.2	nM	PMID[537215]
NPT861	Individual Protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	18356.4	nM	PMID[537215]
NPT920	Individual Protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	5173.5	nM	PMID[537212]
NPT920	Individual Protein	Alpha-synuclein	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[537215]
NPT1	Others	Radical scavenging activity		IC50	=	12100.0	nM	PMID[537227]
NPT1	Others	Radical scavenging activity		Inhibition	=	6.0	%	PMID[537229]
NPT1	Others	Radical scavenging activity		Inhibition	=	15.9	%	PMID[537229]
NPT1	Others	Radical scavenging activity		Inhibition	=	39.6	%	PMID[537229]
NPT1	Others	Radical scavenging activity		Inhibition	=	55.0	%	PMID[537229]
NPT1	Others	Radical scavenging activity		Inhibition	=	66.7	%	PMID[537229]
NPT27	Others	Unspecified		permeability	=	1.8	ucm/s	PMID[537229]
NPT1	Others	Radical scavenging activity		IC50	=	12100.0	nM	PMID[537229]
NPT1	Others	Radical scavenging activity		IC50	=	16500.0	nM	PMID[537230]
NPT72	Individual Protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	143.51	%	PMID[537231]
NPT73	Individual Protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	254.02	%	PMID[537231]
NPT32	Organism	Mus musculus	Mus musculus	Inhibition	=	13.9	%	PMID[537232]
NPT2	Others	Unspecified		Potency	n.a.	17782.8	nM	PMID[537214]
NPT2	Others	Unspecified		Potency	n.a.	14125.4	nM	PMID[537213]
NPT2	Others	Unspecified		Potency	n.a.	28183.8	nM	PMID[537215]
NPT2	Others	Unspecified		Potency	n.a.	29092.9	nM	PMID[537212]
NPT2	Others	Unspecified		Potency	n.a.	14125.4	nM	PMID[537214]
NPT2	Others	Unspecified		Potency	n.a.	25118.9	nM	PMID[537213]
NPT2	Others	Unspecified		Potency	n.a.	1000.0	nM	PMID[537212]
NPT1	Others	Radical scavenging activity		IC50	=	12100.0	nM	PMID[537233]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	6400.0	nM	PMID[537233]
NPT35	Others	n.a.		permeability	=	1.8	ucm/s	PMID[537233]
NPT2	Others	Unspecified		Ratio IC50	=	0.46	n.a.	PMID[537234]
NPT2	Others	Unspecified		Ratio IC50	=	6.3	n.a.	PMID[537234]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	16650.0	nM	PMID[537235]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	14260.0	nM	PMID[537235]
NPT77	Individual Protein	Transthyretin	Homo sapiens	Inhibition	<	20.0	%	PMID[537236]
NPT77	Individual Protein	Transthyretin	Homo sapiens	EC50	=	8600.0	nM	PMID[537236]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	24.0	%	PMID[537237]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	Inhibition	=	11.0	%	PMID[537237]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	11350.0	nM	PMID[537239]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	10150.0	nM	PMID[537239]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	10680.0	nM	PMID[537239]
NPT32	Organism	Mus musculus	Mus musculus	Activity	=	10.0	%	PMID[537241]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	33000.0	nM	PMID[537242]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	47500.0	nM	PMID[537242]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	16000.0	nM	PMID[537242]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	28800.0	nM	PMID[537242]
NPT792	Individual Protein	Arachidonate 15-lipoxygenase	Homo sapiens	IC50	=	130.0	nM	PMID[537243]
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	EC50	=	8410.0	nM	PMID[537244]
NPT2	Others	Unspecified		Inhibition	<	10.0	%	PMID[537244]
NPT2	Others	Unspecified		Inhibition	=	62.0	%	PMID[537244]
NPT35	Others	n.a.		Inhibition	=	35.0	%	PMID[537244]
NPT35	Others	n.a.		Inhibition	=	51.0	%	PMID[537244]
NPT22036	CELL-LINE	HL	Homo sapiens	Activity	=	46.0	%	PMID[537245]
NPT21752	CELL-LINE	Peritoneal macrophage cells	n.a.	IC50	=	4310.0	nM	PMID[537246]
NPT2	Others	Unspecified		IC50	=	10000.0	nM	PMID[537249]
NPT2	Others	Unspecified		Ratio IC50	=	10.0	n.a.	PMID[537249]
NPT530	Organism	Caenorhabditis elegans	Caenorhabditis elegans	Activity	=	15.0	%	PMID[537249]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.48	%	PMID[537250]
NPT2	Others	Unspecified		Inhibition	=	17.0	%	PMID[537252]
NPT35	Others	n.a.		EC50	=	14600.0	nM	PMID[537253]
NPT2	Others	Unspecified		IC50	=	6000.0	nM	PMID[537253]
NPT2	Others	Unspecified		Activity	>	90.0	%	PMID[537253]
NPT2	Others	Unspecified		Activity	=	69.3	%	PMID[537253]
NPT35	Others	n.a.		Peff	=	1.91	10'-6 cm/s	PMID[537253]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	32.38	%	PMID[537254]
NPT35	Others	n.a.		IC50	=	18200.0	nM	PMID[537255]
NPT25963	CELL-LINE	RCC4	Homo sapiens	IC50	=	14000.0	nM	PMID[537255]
NPT2	Others	Unspecified		IC50	=	19800.0	nM	PMID[537255]
NPT2	Others	Unspecified		IC50	=	12600.0	nM	PMID[537255]
NPT2	Others	Unspecified		Ratio IC50	=	2.1	n.a.	PMID[537255]
NPT35	Others	n.a.		permeability	=	6.1	10'-6 cm/s	PMID[537256]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	7.06	%	PMID[537257]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.97	%	PMID[537258]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.33	%	PMID[537259]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.09	%	PMID[537260]
NPT683	Individual Protein	Aldehyde reductase	Homo sapiens	IC50	>	50000.0	nM	PMID[537261]
NPT888	Individual Protein	78 kDa glucose-regulated protein	Homo sapiens	RBA	=	98.0	%	PMID[537262]
NPT2	Others	Unspecified		GI	=	38.7	%	PMID[537263]
NPT2	Others	Unspecified		GI	=	59.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	71.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	3.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	9.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	17.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	51.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	4.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	15.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	31.0	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	26.0	%	PMID[537263]
NPT2	Others	Unspecified		IC50	=	37500.0	nM	PMID[537263]
NPT2	Others	Unspecified		IC50	=	17800.0	nM	PMID[537263]
NPT2	Others	Unspecified		Activity	=	25.8	%	PMID[537263]
NPT2	Others	Unspecified		Activity	=	41.0	%	PMID[537263]
NPT27491	CELL-LINE	RCC4/VHL	Homo sapiens	IC50	=	29100.0	nM	PMID[537255]
NPT27492	CELL-LINE	JJN-3	Homo sapiens	IC50	=	30000.0	nM	PMID[537263]

☑ 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 NPC263386 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	264
0.1-0.2	1388
0.2-0.3	4180
0.3-0.4	10567
0.4-0.5	7918
0.5-0.6	5660
0.6-0.7	9567
0.7-0.8	2802
0.8-0.85	239
0.85-0.9	77
0.9-0.95	29
0.95-1	6

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC141791
0.9823	High Similarity	NPC470848
0.9823	High Similarity	NPC470849
0.9737	High Similarity	NPC147654
0.9732	High Similarity	NPC275519
0.9558	High Similarity	NPC309434
0.9558	High Similarity	NPC203124
0.9381	High Similarity	NPC281277
0.9375	High Similarity	NPC33749
0.9375	High Similarity	NPC328593
0.9375	High Similarity	NPC261453
0.9328	High Similarity	NPC120225
0.9328	High Similarity	NPC213552
0.9298	High Similarity	NPC610
0.9298	High Similarity	NPC175799
0.9298	High Similarity	NPC200988
0.9298	High Similarity	NPC145023
0.9292	High Similarity	NPC474967
0.9292	High Similarity	NPC233669
0.9286	High Similarity	NPC95381
0.9244	High Similarity	NPC289459
0.9217	High Similarity	NPC86198
0.9204	High Similarity	NPC217472
0.9189	High Similarity	NPC183700
0.916	High Similarity	NPC288945
0.916	High Similarity	NPC246704
0.9138	High Similarity	NPC70084
0.9138	High Similarity	NPC470215
0.9138	High Similarity	NPC470214
0.9138	High Similarity	NPC109371
0.9107	High Similarity	NPC297657
0.9107	High Similarity	NPC226250
0.9098	High Similarity	NPC83062
0.9027	High Similarity	NPC131530
0.9008	High Similarity	NPC118584
0.9	High Similarity	NPC146886
0.9	High Similarity	NPC60517
0.9	High Similarity	NPC20443
0.8966	High Similarity	NPC65791
0.8966	High Similarity	NPC278652
0.8952	High Similarity	NPC198388
0.8926	High Similarity	NPC67951
0.8919	High Similarity	NPC260952
0.8917	High Similarity	NPC285345
0.8917	High Similarity	NPC212541
0.8908	High Similarity	NPC472271
0.888	High Similarity	NPC18074
0.888	High Similarity	NPC61
0.888	High Similarity	NPC25581
0.888	High Similarity	NPC5419
0.8862	High Similarity	NPC110313
0.8839	High Similarity	NPC206341
0.8829	High Similarity	NPC1075
0.8829	High Similarity	NPC1786
0.8829	High Similarity	NPC294902
0.8824	High Similarity	NPC204466
0.881	High Similarity	NPC155209
0.881	High Similarity	NPC168799
0.88	High Similarity	NPC318799
0.879	High Similarity	NPC30174
0.8783	High Similarity	NPC264558
0.877	High Similarity	NPC87113
0.877	High Similarity	NPC197832
0.876	High Similarity	NPC306100
0.875	High Similarity	NPC70752
0.874	High Similarity	NPC287597
0.874	High Similarity	NPC34293
0.874	High Similarity	NPC135127
0.874	High Similarity	NPC106406
0.874	High Similarity	NPC886
0.8739	High Similarity	NPC202474
0.872	High Similarity	NPC329344
0.872	High Similarity	NPC237506
0.872	High Similarity	NPC32626
0.872	High Similarity	NPC217052
0.8718	High Similarity	NPC61062
0.8718	High Similarity	NPC277394
0.8718	High Similarity	NPC299252
0.871	High Similarity	NPC478215
0.8696	High Similarity	NPC51698
0.8689	High Similarity	NPC85565
0.8684	High Similarity	NPC120982
0.8684	High Similarity	NPC226401
0.8684	High Similarity	NPC147634
0.8684	High Similarity	NPC174096
0.8684	High Similarity	NPC79793
0.8667	High Similarity	NPC14007
0.8667	High Similarity	NPC269843
0.8667	High Similarity	NPC60962
0.8667	High Similarity	NPC224814
0.8667	High Similarity	NPC189844
0.8667	High Similarity	NPC109083
0.8655	High Similarity	NPC241634
0.864	High Similarity	NPC241354
0.8609	High Similarity	NPC187583
0.8609	High Similarity	NPC257430
0.8609	High Similarity	NPC179002
0.8607	High Similarity	NPC224208
0.8607	High Similarity	NPC474275
0.8605	High Similarity	NPC120852
0.8605	High Similarity	NPC471664
0.8605	High Similarity	NPC471665
0.8605	High Similarity	NPC90431
0.8596	High Similarity	NPC62258
0.8596	High Similarity	NPC55617
0.8596	High Similarity	NPC79543
0.8583	High Similarity	NPC2058
0.8571	High Similarity	NPC272471
0.8571	High Similarity	NPC107588
0.8571	High Similarity	NPC277460
0.8571	High Similarity	NPC70744
0.8571	High Similarity	NPC137537
0.8571	High Similarity	NPC164706
0.8538	High Similarity	NPC126206
0.8538	High Similarity	NPC67349
0.8538	High Similarity	NPC78363
0.8538	High Similarity	NPC279676
0.8538	High Similarity	NPC260425
0.8537	High Similarity	NPC469568
0.8525	High Similarity	NPC86900
0.8496	Intermediate Similarity	NPC19149
0.8492	Intermediate Similarity	NPC477294
0.8492	Intermediate Similarity	NPC229784
0.8492	Intermediate Similarity	NPC477293
0.8492	Intermediate Similarity	NPC477300
0.8482	Intermediate Similarity	NPC471511
0.848	Intermediate Similarity	NPC123722
0.848	Intermediate Similarity	NPC123228
0.848	Intermediate Similarity	NPC476873
0.848	Intermediate Similarity	NPC151167
0.848	Intermediate Similarity	NPC5018
0.848	Intermediate Similarity	NPC276466
0.8473	Intermediate Similarity	NPC205195
0.8473	Intermediate Similarity	NPC89105
0.8473	Intermediate Similarity	NPC197316
0.8473	Intermediate Similarity	NPC472350
0.8473	Intermediate Similarity	NPC171134
0.8473	Intermediate Similarity	NPC321184
0.8473	Intermediate Similarity	NPC321638
0.8473	Intermediate Similarity	NPC284409
0.8473	Intermediate Similarity	NPC476383
0.8473	Intermediate Similarity	NPC81515
0.8473	Intermediate Similarity	NPC328273
0.8473	Intermediate Similarity	NPC64141
0.8473	Intermediate Similarity	NPC68092
0.8468	Intermediate Similarity	NPC280767
0.8462	Intermediate Similarity	NPC471872
0.8462	Intermediate Similarity	NPC154485
0.8462	Intermediate Similarity	NPC148969
0.8462	Intermediate Similarity	NPC476699
0.8455	Intermediate Similarity	NPC106659
0.8455	Intermediate Similarity	NPC18984
0.8455	Intermediate Similarity	NPC229084
0.8455	Intermediate Similarity	NPC160900
0.845	Intermediate Similarity	NPC248150
0.8435	Intermediate Similarity	NPC254833
0.8435	Intermediate Similarity	NPC228343
0.8425	Intermediate Similarity	NPC285361
0.8417	Intermediate Similarity	NPC470626
0.8413	Intermediate Similarity	NPC167463
0.8413	Intermediate Similarity	NPC46192
0.8413	Intermediate Similarity	NPC232880
0.8409	Intermediate Similarity	NPC475530
0.8409	Intermediate Similarity	NPC106055
0.8409	Intermediate Similarity	NPC288452
0.8409	Intermediate Similarity	NPC179505
0.8409	Intermediate Similarity	NPC156709
0.8409	Intermediate Similarity	NPC471875
0.8409	Intermediate Similarity	NPC473799
0.8409	Intermediate Similarity	NPC110699
0.8409	Intermediate Similarity	NPC289690
0.8403	Intermediate Similarity	NPC128249
0.84	Intermediate Similarity	NPC84076
0.84	Intermediate Similarity	NPC90128
0.84	Intermediate Similarity	NPC475695
0.84	Intermediate Similarity	NPC303680
0.84	Intermediate Similarity	NPC179777
0.8397	Intermediate Similarity	NPC471152
0.8393	Intermediate Similarity	NPC304638
0.839	Intermediate Similarity	NPC120280
0.8385	Intermediate Similarity	NPC476870
0.8378	Intermediate Similarity	NPC223393
0.8372	Intermediate Similarity	NPC475468
0.8362	Intermediate Similarity	NPC222084
0.8362	Intermediate Similarity	NPC63345
0.8361	Intermediate Similarity	NPC98305
0.8361	Intermediate Similarity	NPC207613
0.8359	Intermediate Similarity	NPC219677
0.8347	Intermediate Similarity	NPC37858
0.8346	Intermediate Similarity	NPC47471
0.8346	Intermediate Similarity	NPC64111
0.8346	Intermediate Similarity	NPC476385
0.8346	Intermediate Similarity	NPC134405
0.8346	Intermediate Similarity	NPC208536
0.8346	Intermediate Similarity	NPC476377
0.8346	Intermediate Similarity	NPC94810
0.8346	Intermediate Similarity	NPC304622
0.8346	Intermediate Similarity	NPC38473
0.8333	Intermediate Similarity	NPC293619
0.8333	Intermediate Similarity	NPC76032

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 NPC263386 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	227
0.1-0.2	880
0.2-0.3	1515
0.3-0.4	2731
0.4-0.5	1923
0.5-0.6	1144
0.6-0.7	641
0.7-0.8	85
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8473	Intermediate Similarity	NPD7266	Discontinued
0.8455	Intermediate Similarity	NPD4379	Clinical (unspecified phase)
0.8435	Intermediate Similarity	NPD3022	Approved
0.8435	Intermediate Similarity	NPD3021	Approved
0.8148	Intermediate Similarity	NPD8166	Discontinued
0.8088	Intermediate Similarity	NPD6190	Approved
0.7983	Intermediate Similarity	NPD228	Approved
0.7886	Intermediate Similarity	NPD5536	Phase 2
0.7879	Intermediate Similarity	NPD4060	Phase 1
0.782	Intermediate Similarity	NPD230	Phase 1
0.7817	Intermediate Similarity	NPD3455	Phase 2
0.7797	Intermediate Similarity	NPD1358	Approved
0.7786	Intermediate Similarity	NPD3027	Phase 3
0.7768	Intermediate Similarity	NPD2933	Approved
0.7768	Intermediate Similarity	NPD2934	Approved
0.7712	Intermediate Similarity	NPD3134	Approved
0.7705	Intermediate Similarity	NPD5283	Phase 1
0.7699	Intermediate Similarity	NPD2860	Approved
0.7699	Intermediate Similarity	NPD2859	Approved
0.7652	Intermediate Similarity	NPD3020	Approved
0.7638	Intermediate Similarity	NPD3496	Discontinued
0.7612	Intermediate Similarity	NPD826	Approved
0.7612	Intermediate Similarity	NPD825	Approved
0.7559	Intermediate Similarity	NPD4626	Approved
0.754	Intermediate Similarity	NPD9545	Approved
0.7519	Intermediate Similarity	NPD7095	Approved
0.75	Intermediate Similarity	NPD9494	Approved
0.7481	Intermediate Similarity	NPD1613	Approved
0.7481	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.748	Intermediate Similarity	NPD5691	Approved
0.748	Intermediate Similarity	NPD5535	Approved
0.7465	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7464	Intermediate Similarity	NPD2935	Discontinued
0.7463	Intermediate Similarity	NPD3764	Approved
0.7444	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD4340	Discontinued
0.7426	Intermediate Similarity	NPD555	Phase 2
0.7402	Intermediate Similarity	NPD1894	Discontinued
0.7385	Intermediate Similarity	NPD9269	Phase 2
0.7383	Intermediate Similarity	NPD4868	Clinical (unspecified phase)
0.7379	Intermediate Similarity	NPD1653	Approved
0.7376	Intermediate Similarity	NPD4628	Phase 3
0.7368	Intermediate Similarity	NPD5736	Approved
0.7368	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.7364	Intermediate Similarity	NPD3847	Discontinued
0.7353	Intermediate Similarity	NPD943	Approved
0.7339	Intermediate Similarity	NPD9377	Approved
0.7339	Intermediate Similarity	NPD9379	Approved
0.7333	Intermediate Similarity	NPD6798	Discontinued
0.7308	Intermediate Similarity	NPD1535	Discovery
0.7299	Intermediate Similarity	NPD6355	Discontinued
0.7295	Intermediate Similarity	NPD2684	Approved
0.7293	Intermediate Similarity	NPD257	Approved
0.7293	Intermediate Similarity	NPD258	Approved
0.7288	Intermediate Similarity	NPD1242	Phase 1
0.7286	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7279	Intermediate Similarity	NPD6233	Phase 2
0.7279	Intermediate Similarity	NPD4062	Phase 3
0.7279	Intermediate Similarity	NPD259	Phase 1
0.7273	Intermediate Similarity	NPD5311	Approved
0.7273	Intermediate Similarity	NPD5310	Approved
0.7273	Intermediate Similarity	NPD968	Approved
0.7254	Intermediate Similarity	NPD4110	Phase 3
0.7254	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7252	Intermediate Similarity	NPD1481	Phase 2
0.7239	Intermediate Similarity	NPD9569	Approved
0.7226	Intermediate Similarity	NPD3620	Phase 2
0.7226	Intermediate Similarity	NPD3619	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD3061	Approved
0.7226	Intermediate Similarity	NPD3062	Approved
0.7226	Intermediate Similarity	NPD3059	Approved
0.7218	Intermediate Similarity	NPD3055	Approved
0.7218	Intermediate Similarity	NPD3053	Approved
0.7209	Intermediate Similarity	NPD5585	Approved
0.7209	Intermediate Similarity	NPD1357	Approved
0.72	Intermediate Similarity	NPD7843	Approved
0.7197	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7177	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD422	Phase 1
0.7165	Intermediate Similarity	NPD4198	Discontinued
0.7165	Intermediate Similarity	NPD7157	Approved
0.7164	Intermediate Similarity	NPD6584	Phase 3
0.7155	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7154	Intermediate Similarity	NPD9384	Approved
0.7154	Intermediate Similarity	NPD9381	Approved
0.7153	Intermediate Similarity	NPD6663	Approved
0.7152	Intermediate Similarity	NPD3882	Suspended
0.7143	Intermediate Similarity	NPD1283	Approved
0.7133	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7122	Intermediate Similarity	NPD5314	Approved
0.7111	Intermediate Similarity	NPD2861	Phase 2
0.7109	Intermediate Similarity	NPD9493	Approved
0.7103	Intermediate Similarity	NPD1511	Approved
0.7101	Intermediate Similarity	NPD4140	Approved
0.7101	Intermediate Similarity	NPD1558	Phase 1
0.7094	Intermediate Similarity	NPD844	Approved
0.709	Intermediate Similarity	NPD2797	Approved
0.709	Intermediate Similarity	NPD1203	Approved
0.708	Intermediate Similarity	NPD6859	Clinical (unspecified phase)
0.7077	Intermediate Similarity	NPD9268	Approved
0.7073	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1934	Approved
0.7063	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.705	Intermediate Similarity	NPD447	Suspended
0.7049	Intermediate Similarity	NPD9697	Approved
0.7045	Intermediate Similarity	NPD3705	Approved
0.7045	Intermediate Similarity	NPD3092	Approved
0.7031	Intermediate Similarity	NPD6671	Approved
0.7029	Intermediate Similarity	NPD2674	Phase 3
0.7023	Intermediate Similarity	NPD6516	Phase 2
0.7023	Intermediate Similarity	NPD5846	Approved
0.7023	Intermediate Similarity	NPD1778	Approved
0.7021	Intermediate Similarity	NPD2799	Discontinued
0.702	Intermediate Similarity	NPD2801	Approved
0.7015	Intermediate Similarity	NPD3225	Approved
0.7008	Intermediate Similarity	NPD1241	Discontinued
0.7007	Intermediate Similarity	NPD1512	Approved
0.7007	Intermediate Similarity	NPD5163	Phase 2
0.7007	Intermediate Similarity	NPD9537	Phase 1
0.7007	Intermediate Similarity	NPD9536	Phase 1
0.7	Intermediate Similarity	NPD3091	Approved
0.7	Intermediate Similarity	NPD6653	Approved
0.7	Intermediate Similarity	NPD3028	Approved
0.7	Intermediate Similarity	NPD1548	Phase 1
0.6992	Remote Similarity	NPD2337	Clinical (unspecified phase)
0.6992	Remote Similarity	NPD1608	Approved
0.6978	Remote Similarity	NPD2979	Phase 3
0.6974	Remote Similarity	NPD3817	Phase 2
0.6972	Remote Similarity	NPD6032	Approved
0.6972	Remote Similarity	NPD9570	Approved
0.6964	Remote Similarity	NPD111	Approved
0.6963	Remote Similarity	NPD1164	Approved
0.6963	Remote Similarity	NPD3094	Phase 2
0.6957	Remote Similarity	NPD2028	Clinical (unspecified phase)
0.6957	Remote Similarity	NPD3268	Approved
0.6953	Remote Similarity	NPD2629	Approved
0.6948	Remote Similarity	NPD6234	Discontinued
0.6944	Remote Similarity	NPD3060	Approved
0.694	Remote Similarity	NPD2982	Phase 2
0.694	Remote Similarity	NPD9622	Approved
0.694	Remote Similarity	NPD4359	Approved
0.694	Remote Similarity	NPD6583	Phase 3
0.694	Remote Similarity	NPD2983	Phase 2
0.694	Remote Similarity	NPD6582	Phase 2
0.6934	Remote Similarity	NPD2614	Approved
0.6934	Remote Similarity	NPD6832	Phase 2
0.6934	Remote Similarity	NPD4908	Phase 1
0.6934	Remote Similarity	NPD5752	Clinical (unspecified phase)
0.6929	Remote Similarity	NPD275	Approved
0.6929	Remote Similarity	NPD274	Approved
0.6923	Remote Similarity	NPD5762	Approved
0.6923	Remote Similarity	NPD5763	Approved
0.6918	Remote Similarity	NPD7440	Discontinued
0.6917	Remote Similarity	NPD1281	Approved
0.6917	Remote Similarity	NPD1238	Approved
0.6917	Remote Similarity	NPD1610	Phase 2
0.6897	Remote Similarity	NPD3750	Approved
0.6894	Remote Similarity	NPD3019	Approved
0.6894	Remote Similarity	NPD2932	Approved
0.6892	Remote Similarity	NPD6273	Approved
0.6891	Remote Similarity	NPD288	Approved
0.6887	Remote Similarity	NPD6386	Approved
0.6887	Remote Similarity	NPD6385	Approved
0.6875	Remote Similarity	NPD4534	Discontinued
0.6875	Remote Similarity	NPD5958	Discontinued
0.6871	Remote Similarity	NPD6799	Approved
0.6871	Remote Similarity	NPD4357	Discontinued
0.6866	Remote Similarity	NPD2235	Phase 2
0.6866	Remote Similarity	NPD2231	Phase 2
0.6866	Remote Similarity	NPD2981	Phase 2
0.6861	Remote Similarity	NPD3018	Phase 2
0.686	Remote Similarity	NPD289	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD3818	Discontinued
0.6853	Remote Similarity	NPD5408	Approved
0.6853	Remote Similarity	NPD5405	Approved
0.6853	Remote Similarity	NPD2438	Suspended
0.6853	Remote Similarity	NPD5406	Approved
0.6853	Remote Similarity	NPD5404	Approved
0.6853	Remote Similarity	NPD1551	Phase 2
0.685	Remote Similarity	NPD969	Suspended
0.6846	Remote Similarity	NPD694	Clinical (unspecified phase)
0.6846	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD3145	Approved
0.6835	Remote Similarity	NPD4907	Clinical (unspecified phase)
0.6835	Remote Similarity	NPD2313	Discontinued
0.6835	Remote Similarity	NPD3144	Approved
0.6832	Remote Similarity	NPD7993	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD4978	Clinical (unspecified phase)
0.6831	Remote Similarity	NPD7097	Phase 1
0.6829	Remote Similarity	NPD5909	Discontinued
0.6828	Remote Similarity	NPD4162	Approved
0.6825	Remote Similarity	NPD5451	Approved
0.6824	Remote Similarity	NPD3536	Discontinued
0.6824	Remote Similarity	NPD4160	Clinical (unspecified phase)
0.6824	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6818	Remote Similarity	NPD1651	Approved
0.6809	Remote Similarity	NPD1899	Clinical (unspecified phase)
0.6809	Remote Similarity	NPD1933	Approved
0.6803	Remote Similarity	NPD940	Approved
0.6803	Remote Similarity	NPD846	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