NPASS Compound

Structure

CID281398 OpenBabel06191716092D 22 25 0 0 0 0 0 0 0 0999 V2000 0.8338 2.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0133 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8791 -2.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 0.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -1.4467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3422 -1.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5061 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0131 -1.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 2.4476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 1.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	294.13
Volume:	310.87
LogP:	5.089
LogD:	3.877
LogS:	-6.759
# Rotatable Bonds:	0
TPSA:	47.28
# H-Bond Aceptor:	3
# H-Bond Donor:	0
# Rings:	4
# Heavy Atoms:	3

MedChem Properties

QED Drug-Likeness Score:	0.682
Synthetic Accessibility Score:	2.956
Fsp3:	0.368
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected
GSK Rule:	Rejected
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	2

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-4.982
MDCK Permeability:	1.696776962489821e-05
Pgp-inhibitor:	0.978
Pgp-substrate:	0.002
Human Intestinal Absorption (HIA):	0.003
20% Bioavailability (F20%):	0.004
30% Bioavailability (F30%):	0.303

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023
Plasma Protein Binding (PPB):	99.8901138305664%
Volume Distribution (VD):	2.558
Pgp-substrate:	1.1237245798110962%

ADMET: Metabolism

CYP1A2-inhibitor:	0.892
CYP1A2-substrate:	0.753
CYP2C19-inhibitor:	0.793
CYP2C19-substrate:	0.07
CYP2C9-inhibitor:	0.515
CYP2C9-substrate:	0.763
CYP2D6-inhibitor:	0.498
CYP2D6-substrate:	0.655
CYP3A4-inhibitor:	0.61
CYP3A4-substrate:	0.161

ADMET: Excretion

Clearance (CL):	2.742
Half-life (T1/2):	0.02

ADMET: Toxicity

hERG Blockers:	0.039
Human Hepatotoxicity (H-HT):	0.333
Drug-inuced Liver Injury (DILI):	0.891
AMES Toxicity:	0.265
Rat Oral Acute Toxicity:	0.777
Maximum Recommended Daily Dose:	0.788
Skin Sensitization:	0.196
Carcinogencity:	0.755
Eye Corrosion:	0.005
Eye Irritation:	0.56
Respiratory Toxicity:	0.579

Download Data

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

Natural Product: NPC281398

Natural Product ID:	NPC281398
*Common Name:**	Tanshinone Iia
IUPAC Name:	1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms:	Tanshinone IIA
Standard InCHIKey:	HYXITZLLTYIPOF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
SMILES:	O=C1c2c3CCCC(c3ccc2c2c(C1=O)c(C)co2)(C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL187266
PubChem CID:	164676
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0002548] Tanshinones, isotanshinones, 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
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[11374966]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12880325]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1567426]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16038550]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[17217287]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17583950]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18855446]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20455578]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21775156]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22264035]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[22784551]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23286284]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24108414]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[25068578]
NPO41629	Corynebacterium glutamicum Cc5-800 [icd, gdh, odhA]	Strain	Corynebacteriaceae	Bacteria	n.a.	n.a.	n.a.	PMID[27338253]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27569393]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29185738]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30351923]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[3655791]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[9834151]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21137	Combretum indicum	Species	Combretaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11487	Senecio madagascariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO191	Amaranthus hybr	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25868	Decachaeta ovatifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25212	Ritterella rubra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4340	Peucedanum praeruptorum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23417	Rhabdia lycioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO6346	Phallusia fumigata	Species	Ascidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8225	Salvia karabachensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11003	Euphorbia sancta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28189	Metzgeria pubescens	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO11814	Asphodeline tenuior	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15394	Angelica decursiva	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14253	Bothriocline longipes	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13164	Iris hoogiana	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22016	0tholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11985	Glycyrrhiza triphylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26054	Palmaria palmata	Species	Palmariaceae	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	1
EC50	5
ED50	3
GI50	60
IC50	42
Kd	1
Ki	6
Others	49
Potency	88

Activity Type	# Activity
Cell Line	95
CELL-LINE	1
Individual Protein	122
NON-MOLECULAR	4
Organism	8
Others	9
Protein Complex	5
PROTEIN FAMILY	4
Protein-Protein Interaction	5
SINGLE PROTEIN	2
Tissue	4

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell Line	MCF7	Homo sapiens	ED50	=	0.38	ug ml-1	PMID[524266]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	ED50	=	0.7	ug ml-1	PMID[524266]
NPT113	Cell Line	RAW264.7	Mus musculus	IC50	=	18170.0	nM	PMID[524267]
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	10000.0	nM	PMID[524268]
NPT196	Cell Line	AGS	Homo sapiens	IC50	=	6800.0	nM	PMID[524268]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	79.77	%	PMID[524269]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	210.24	%	PMID[524269]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	264.51	%	PMID[524269]
NPT2891	Cell Line	H4	Homo sapiens	Activity	=	273.72	%	PMID[524269]
NPT377	Cell Line	OVCAR-3	Homo sapiens	CD50	=	9.52	uM	PMID[524270]
NPT65	Cell Line	HepG2	Homo sapiens	CD50	=	26.5	uM	PMID[524270]
NPT165	Cell Line	HeLa	Homo sapiens	CD50	=	8.5	uM	PMID[524270]
NPT483	Individual Protein	Prelamin-A/C	Homo sapiens	Potency	=	14125.4	nM	PMID[524274]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[524275]
NPT47	Individual Protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PMID[524274]
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	25118.9	nM	PMID[524274]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	19952.6	nM	PMID[524275]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	25118.9	nM	PMID[524274]
NPT48	Individual Protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	17782.8	nM	PMID[524276]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	17782.8	nM	PMID[524274]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	39810.7	nM	PMID[524277]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	22387.2	nM	PMID[524276]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5011.9	nM	PMID[524276]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	22387.2	nM	PMID[524275]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	11220.2	nM	PMID[524274]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	14125.4	nM	PMID[524276]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	4466.8	nM	PMID[524277]
NPT3	Individual Protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	10000.0	nM	PMID[524275]
NPT54	Individual Protein	Nonstructural protein 1	Influenza A virus	Potency	=	1584.9	nM	PMID[524275]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	28183.8	nM	PMID[524275]
NPT442	Individual Protein	Ferritin light chain	Equus caballus	Potency	=	8912.5	nM	PMID[524277]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	8912.5	nM	PMID[524277]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PMID[524276]
NPT51	Individual Protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	5623.4	nM	PMID[524275]
NPT1119	Individual Protein	Arachidonate 12-lipoxygenase	Homo sapiens	Potency	=	22387.2	nM	PMID[524274]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7062.7	nM	PMID[524275]
NPT55	Individual Protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	17740.7	nM	PMID[524276]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	10000.0	nM	PMID[524274]
NPT282	Individual Protein	MAP kinase ERK2	Homo sapiens	Potency	=	39810.7	nM	PMID[524275]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	15848.9	nM	PMID[524276]
NPT151	Individual Protein	15-hydroxyprostaglandin dehydrogenase [NAD+]	Homo sapiens	Potency	=	15848.9	nM	PMID[524274]
NPT539	Individual Protein	Cellular tumor antigen p53	Homo sapiens	Potency	=	12589.3	nM	PMID[524274]
NPT59	Individual Protein	DNA polymerase beta	Homo sapiens	Potency	=	22387.2	nM	PMID[524275]
NPT532	Individual Protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	44668.4	nM	PMID[524275]
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	29092.9	nM	PMID[524275]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[524275]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[524277]
NPT443	Individual Protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[524274]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	1778.3	nM	PMID[524275]
NPT5	Individual Protein	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Homo sapiens	Potency	n.a.	2238.7	nM	PMID[524277]
NPT63	Individual Protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	7943.3	nM	PMID[524275]
NPT64	Individual Protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	23099.9	nM	PMID[524275]
NPT783	Cell Line	MIA PaCa-2	Homo sapiens	IC50	=	1900.0	nM	PMID[524278]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[524275]
NPT4674	Individual Protein	Apoptotic protease-activating factor 1	Homo sapiens	IC50	>	100000.0	nM	PMID[524275]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[524274]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	5623.4	nM	PMID[524277]
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PMID[524276]
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	7079.5	nM	PMID[524275]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[524274]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[524275]
NPT199	Individual Protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[524277]
NPT65	Cell Line	HepG2	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[524275]
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	5011.9	nM	PMID[524275]
NPT484	Individual Protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	21331.3	nM	PMID[524275]
NPT189	Cell Line	Vero	Chlorocebus aethiops	CC50	n.a.	9090.0	nM	PMID[524275]
NPT4674	Individual Protein	Apoptotic protease-activating factor 1	Homo sapiens	IC50	=	4820.0	nM	PMID[524275]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	56234.1	nM	PMID[524274]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	IC50	=	8690.0	nM	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	57.7	%	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	75.2	%	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	53.7	%	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	44.8	%	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	32.6	%	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	27.0	%	PMID[524279]
NPT41	Individual Protein	Aldose reductase	Homo sapiens	Inhibition	=	17.7	%	PMID[524279]
NPT367	Cell Line	MDA-N	Homo sapiens	GI50	n.a.	1370.88	nM	PMID[524280]
NPT368	Cell Line	SN12C	Homo sapiens	GI50	n.a.	3698.28	nM	PMID[524280]
NPT370	Cell Line	NCI-H23	Homo sapiens	GI50	n.a.	1135.01	nM	PMID[524280]
NPT369	Cell Line	ACHN	Homo sapiens	GI50	n.a.	7328.25	nM	PMID[524280]
NPT371	Cell Line	UO-31	Homo sapiens	GI50	n.a.	2333.46	nM	PMID[524280]
NPT372	Cell Line	HOP-92	Homo sapiens	GI50	n.a.	70469.31	nM	PMID[524280]
NPT116	Cell Line	HL-60	Homo sapiens	GI50	n.a.	1071.52	nM	PMID[524280]
NPT374	Cell Line	SF-539	Homo sapiens	GI50	n.a.	2421.03	nM	PMID[524280]
NPT90	Cell Line	DU-145	Homo sapiens	GI50	n.a.	2523.48	nM	PMID[524280]
NPT373	Cell Line	SK-MEL-5	Homo sapiens	GI50	n.a.	213.3	nM	PMID[524280]
NPT375	Cell Line	Malme-3M	Homo sapiens	GI50	n.a.	508.16	nM	PMID[524280]
NPT376	Cell Line	A498	Homo sapiens	GI50	n.a.	7744.62	nM	PMID[524280]
NPT111	Cell Line	K562	Homo sapiens	GI50	n.a.	874.98	nM	PMID[524280]
NPT377	Cell Line	OVCAR-3	Homo sapiens	GI50	n.a.	302.69	nM	PMID[524280]
NPT112	Cell Line	MOLT-4	Homo sapiens	GI50	n.a.	3176.87	nM	PMID[524280]
NPT379	Cell Line	HOP-62	Homo sapiens	GI50	n.a.	1945.36	nM	PMID[524280]
NPT378	Cell Line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	4581.42	nM	PMID[524280]
NPT380	Cell Line	U-251	Homo sapiens	GI50	n.a.	2506.11	nM	PMID[524280]
NPT381	Cell Line	OVCAR-8	Homo sapiens	GI50	n.a.	6353.31	nM	PMID[524280]
NPT382	Cell Line	OVCAR-5	Homo sapiens	GI50	n.a.	9418.9	nM	PMID[524280]
NPT383	Cell Line	SNB-19	Homo sapiens	GI50	n.a.	2523.48	nM	PMID[524280]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	GI50	n.a.	21827.3	nM	PMID[524280]
NPT385	Cell Line	SR	Homo sapiens	GI50	n.a.	756.83	nM	PMID[524280]
NPT384	Cell Line	TK-10	Homo sapiens	GI50	n.a.	21627.19	nM	PMID[524280]
NPT323	Cell Line	SW-620	Homo sapiens	GI50	n.a.	2421.03	nM	PMID[524280]
NPT455	Cell Line	NCI-H522	Homo sapiens	GI50	n.a.	1538.15	nM	PMID[524280]
NPT386	Cell Line	KM12	Homo sapiens	GI50	n.a.	3758.37	nM	PMID[524280]
NPT387	Cell Line	M14	Homo sapiens	GI50	n.a.	1061.7	nM	PMID[524280]
NPT389	Cell Line	RPMI-8226	Homo sapiens	GI50	n.a.	1940.89	nM	PMID[524280]
NPT388	Cell Line	NCI-H322M	Homo sapiens	GI50	n.a.	3184.2	nM	PMID[524280]
NPT390	Cell Line	LOX IMVI	Homo sapiens	GI50	n.a.	341.98	nM	PMID[524280]
NPT456	Cell Line	OVCAR-4	Homo sapiens	GI50	n.a.	10568.18	nM	PMID[524280]
NPT457	Cell Line	BT-549	Homo sapiens	GI50	n.a.	2098.94	nM	PMID[524280]
NPT147	Cell Line	SK-MEL-2	Homo sapiens	GI50	n.a.	2280.34	nM	PMID[524280]
NPT81	Cell Line	A549	Homo sapiens	GI50	n.a.	1475.71	nM	PMID[524280]
NPT392	Cell Line	SNB-75	Homo sapiens	GI50	n.a.	3411.93	nM	PMID[524280]
NPT391	Cell Line	HCC 2998	Homo sapiens	GI50	n.a.	4055.09	nM	PMID[524280]
NPT393	Cell Line	HCT-116	Homo sapiens	GI50	n.a.	1545.25	nM	PMID[524280]
NPT148	Cell Line	HCT-15	Homo sapiens	GI50	n.a.	672.98	nM	PMID[524280]
NPT395	Cell Line	SF-268	Homo sapiens	GI50	n.a.	3531.83	nM	PMID[524280]
NPT394	Cell Line	EKVX	Homo sapiens	GI50	n.a.	30338.91	nM	PMID[524280]
NPT83	Cell Line	MCF7	Homo sapiens	GI50	n.a.	2177.71	nM	PMID[524280]
NPT306	Cell Line	PC-3	Homo sapiens	GI50	n.a.	2344.23	nM	PMID[524280]
NPT146	Cell Line	SK-OV-3	Homo sapiens	GI50	n.a.	21281.39	nM	PMID[524280]
NPT396	Cell Line	T47D	Homo sapiens	GI50	n.a.	2958.01	nM	PMID[524280]
NPT397	Cell Line	NCI-H460	Homo sapiens	GI50	n.a.	1169.5	nM	PMID[524280]
NPT398	Cell Line	UACC-62	Homo sapiens	GI50	n.a.	1625.55	nM	PMID[524280]
NPT308	Cell Line	CAKI-1	Homo sapiens	GI50	n.a.	1945.36	nM	PMID[524280]
NPT400	Cell Line	MDA-MB-435	Homo sapiens	GI50	n.a.	1482.52	nM	PMID[524280]
NPT458	Cell Line	IGROV-1	Homo sapiens	GI50	n.a.	2041.74	nM	PMID[524280]
NPT399	Cell Line	SF-295	Homo sapiens	GI50	n.a.	2477.42	nM	PMID[524280]
NPT402	Cell Line	Hs-578T	Homo sapiens	GI50	n.a.	3732.5	nM	PMID[524280]
NPT401	Cell Line	786-0	Homo sapiens	GI50	n.a.	1874.99	nM	PMID[524280]
NPT403	Cell Line	UACC-257	Homo sapiens	GI50	n.a.	770.9	nM	PMID[524280]
NPT404	Cell Line	CCRF-CEM	Homo sapiens	GI50	n.a.	7516.23	nM	PMID[524280]
NPT405	Cell Line	NCI-H226	Homo sapiens	GI50	n.a.	2285.6	nM	PMID[524280]
NPT139	Cell Line	HT-29	Homo sapiens	GI50	n.a.	10471.29	nM	PMID[524280]
NPT170	Cell Line	SK-MEL-28	Homo sapiens	GI50	n.a.	2147.83	nM	PMID[524280]
NPT407	Cell Line	COLO 205	Homo sapiens	GI50	n.a.	8072.35	nM	PMID[524280]
NPT406	Cell Line	RXF 393	Homo sapiens	GI50	n.a.	5116.82	nM	PMID[524280]
NPT10	Individual Protein	Geminin	Homo sapiens	Potency	n.a.	16360.1	nM	PMID[524275]
NPT11	Individual Protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	3162.3	nM	PMID[524275]
NPT2953	Individual Protein	Acyl-CoA synthase	Mycobacterium tuberculosis	AC50	n.a.	88900.0	nM	PMID[524275]
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	89100.0	nM	PMID[524282]
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	1600.0	nM	PMID[524282]
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	Ki	=	11200.0	nM	PMID[524282]
NPT201	Individual Protein	Papain	Carica papaya	IC50	=	122000.0	nM	PMID[524282]
NPT202	Individual Protein	Protease	Human immunodeficiency virus 1	IC50	=	59200.0	nM	PMID[524282]
NPT200	Individual Protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	17100.0	nM	PMID[524282]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	5000.0	nM	PMID[524283]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	IC50	=	500.0	nM	PMID[524283]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	75.0	%	PMID[524283]
NPT83	Cell Line	MCF7	Homo sapiens	EC50	=	900.0	nM	PMID[524283]
NPT306	Cell Line	PC-3	Homo sapiens	EC50	=	1200.0	nM	PMID[524283]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	50.0	%	PMID[524283]
NPT2405	Cell Line	SAOS-2	Homo sapiens	EC50	>	20000.0	nM	PMID[524283]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Imax	=	30.0	%	PMID[524283]
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Imax	>	95.0	%	PMID[524283]
NPT306	Cell Line	PC-3	Homo sapiens	IC50	=	3300.0	nM	PMID[524284]
NPT1629	Cell Line	CWR22R	Homo sapiens	IC50	=	6700.0	nM	PMID[524284]
NPT858	Cell Line	LNCaP	Homo sapiens	IC50	=	500.0	nM	PMID[524284]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	FC	=	26.0	n.a.	PMID[524284]
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	FC	=	10.0	n.a.	PMID[524284]
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	13.14	%	PMID[524285]
NPT933	Cell Line	U373 MG	Homo sapiens	FC	=	5.0	n.a.	PMID[524287]
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Inhibition	=	80.8	%	PMID[524287]
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	Ki	>	100000.0	nM	PMID[524287]
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Ki	=	69.4	nM	PMID[524287]
NPT203	Individual Protein	Carboxylesterase 2	Homo sapiens	Ki	=	2450.0	nM	PMID[524287]
NPT166	Individual Protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	=	6890.0	nM	PMID[524287]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	1299.5	nM	PMID[524276]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	4610.9	nM	PMID[524275]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	12589.3	nM	PMID[524277]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	2909.3	nM	PMID[524275]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	4109.5	nM	PMID[524274]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[524277]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	819.9	nM	PMID[524276]
NPT50	Individual Protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	n.a.	3662.6	nM	PMID[524274]
NPT205	Individual Protein	Protein-tyrosine phosphatase 1C	Homo sapiens	IC50	=	2140.0	nM	PMID[524288]
NPT206	Individual Protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	2590.0	nM	PMID[524288]
NPT204	Individual Protein	Acetylcholinesterase	Homo sapiens	IC50	>	140000.0	nM	PMID[524289]
NPT444	Individual Protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	35481.3	nM	PMID[524275]
NPT535	Individual Protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	50118.7	nM	PMID[524275]
NPT105	Individual Protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[524275]
NPT446	Individual Protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	79432.8	nM	PMID[524275]
NPT3000	Individual Protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	95.0	%	PMID[524291]
NPT3000	Individual Protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	72.0	%	PMID[524291]
NPT3000	Individual Protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	79.0	%	PMID[524291]
NPT3000	Individual Protein	Monoglyceride lipase	Homo sapiens	Inhibition	=	85.0	%	PMID[524291]
NPT3000	Individual Protein	Monoglyceride lipase	Homo sapiens	IC50	=	48000.0	nM	PMID[524291]
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Kd	=	0.88	nM	PMID[524292]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	115900.0	nM	PMID[524293]
NPT65	Cell Line	HepG2	Homo sapiens	IC50	=	65700.0	nM	PMID[524293]
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	193200.0	nM	PMID[524293]
NPT81	Cell Line	A549	Homo sapiens	IC50	=	53200.0	nM	PMID[524293]
NPT83	Cell Line	MCF7	Homo sapiens	IC50	=	7793.5	nM	PMID[524301]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	IC50	=	7695.0	nM	PMID[524301]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	2.9	%	PMID[524301]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	0.31	%	PMID[524301]
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	5.27	%	PMID[524301]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	9.23	%	PMID[524301]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	0.34	%	PMID[524301]
NPT82	Cell Line	MDA-MB-231	Homo sapiens	Activity	=	2.11	%	PMID[524301]
NPT83	Cell Line	MCF7	Homo sapiens	Ratio	=	1.46	n.a.	PMID[524301]
NPT21802	PROTEIN FAMILY	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	7530.0	nM	PMID[524268]
NPT21802	PROTEIN FAMILY	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	6180.0	nM	PMID[524268]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	>	50000.0	nM	PMID[524268]
NPT3912	Tissue	Artery	Sus scrofa	ED50	=	-7.4	ug ml-1	PMID[524271]
NPT3912	Tissue	Artery	Sus scrofa	Emax	=	92.9	%	PMID[524271]
NPT27	Others	Unspecified		EC50	=	22900.0	nM	PMID[524272]
NPT2847	Tissue	Thoracic aorta	Rattus norvegicus	Inhibition	=	2.92	%	PMID[524273]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	15848.9	nM	PMID[524275]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	2818.4	nM	PMID[524277]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	19952.6	nM	PMID[524276]
NPT94	Individual Protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	11220.2	nM	PMID[524274]
NPT2	Others	Unspecified		IC50	=	3228.0	nM	PMID[524275]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PMID[524275]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	22387.2	nM	PMID[524274]
NPT197	Protein-Protein Interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	17782.8	nM	PMID[524276]
NPT864	Individual Protein	Lethal(3)malignant brain tumor-like protein 1	Homo sapiens	Potency	=	17782.8	nM	PMID[524275]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	15848.9	nM	PMID[524277]
NPT533	Protein-Protein Interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	19952.6	nM	PMID[524276]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	1471.6	nM	PMID[524275]
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	22387.2	nM	PMID[524275]
NPT7	Individual Protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	17782.8	nM	PMID[524275]
NPT803	Individual Protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	39810.7	nM	PMID[524275]
NPT698	Individual Protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	1062.1	nM	PMID[524277]
NPT9	Individual Protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	89125.1	nM	PMID[524275]
NPT917	Individual Protein	Dengue virus type 2 NS3 protein	Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2)	IC50	>	100000.0	nM	PMID[524275]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	2332.3	nM	PMID[524275]
NPT2	Others	Unspecified		IC50	=	11200.0	nM	PMID[524275]
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	1140.0	nM	PMID[524279]
NPT2	Others	Unspecified		Ratio IC50	=	3.0	n.a.	PMID[524279]
NPT177	Tissue	Aorta	Rattus norvegicus	Inhibition	=	1.86	%	PMID[524281]
NPT2	Others	Unspecified		Potency	n.a.	11220.2	nM	PMID[524275]
NPT2	Others	Unspecified		IC50	=	68300.0	nM	PMID[524282]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	EC50	>	20000.0	nM	PMID[524283]
NPT20529	NON-MOLECULAR	NON-PROTEIN TARGET	n.a.	IC50	=	400.0	nM	PMID[524284]
NPT67	Individual Protein	Cholinesterase	Equus caballus	Inhibition	=	-0.66	%	PMID[524285]
NPT68	Individual Protein	Aldose reductase	Rattus norvegicus	IC50	=	1148.15	nM	PMID[524286]
NPT2	Others	Unspecified		Potency	n.a.	10000.0	nM	PMID[524275]
NPT2	Others	Unspecified		Potency	n.a.	15848.9	nM	PMID[524275]
NPT831	Individual Protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Potency	n.a.	26679.5	nM	PMID[524275]
NPT1123	Protein Complex	EZH2/SUZ12/EED complex	Homo sapiens	IC50	=	28100.0	nM	PMID[524290]
NPT21742	CELL-LINE	L02	Homo sapiens	IC50	=	78500.0	nM	PMID[524293]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.11	%	PMID[524294]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	77.0	%	PMID[524295]
NPT21772	PROTEIN COMPLEX	GroEL/GroES	Escherichia coli	Inhibition	=	90.0	%	PMID[524295]
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	IC50	=	2500.0	nM	PMID[524296]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	6.37	%	PMID[524297]
NPT20556	SINGLE PROTEIN	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-9.338	%	PMID[524298]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.83	%	PMID[524299]
NPT20555	ORGANISM	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	0.12	%	PMID[524300]

☑ 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 NPC281398 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	420
0.1-0.2	1705
0.2-0.3	3697
0.3-0.4	10201
0.4-0.5	9458
0.5-0.6	6193
0.6-0.7	7469
0.7-0.8	3446
0.8-0.85	81
0.85-0.9	10
0.9-0.95	9
0.95-1	8

Similarity Score	Similarity Level	Natural Product ID
0.972	High Similarity	NPC144010
0.9714	High Similarity	NPC93241
0.9714	High Similarity	NPC27798
0.9653	High Similarity	NPC145830
0.9643	High Similarity	NPC117674
0.9521	High Similarity	NPC179170
0.9392	High Similarity	NPC221992
0.9257	High Similarity	NPC88958
0.9178	High Similarity	NPC192069
0.9073	High Similarity	NPC299094
0.9073	High Similarity	NPC10051
0.8973	High Similarity	NPC233763
0.8973	High Similarity	NPC478166
0.8904	High Similarity	NPC245522
0.8904	High Similarity	NPC114513
0.8874	High Similarity	NPC23559
0.8808	High Similarity	NPC24232
0.8733	High Similarity	NPC472298
0.8681	High Similarity	NPC177262
0.8649	High Similarity	NPC290038
0.8627	High Similarity	NPC290927
0.8621	High Similarity	NPC233707
0.8621	High Similarity	NPC265181
0.8616	High Similarity	NPC473945
0.8562	High Similarity	NPC10429
0.8543	High Similarity	NPC95526
0.8511	High Similarity	NPC57552
0.85	High Similarity	NPC44602
0.8472	Intermediate Similarity	NPC324117
0.8411	Intermediate Similarity	NPC224418
0.8397	Intermediate Similarity	NPC81405
0.8387	Intermediate Similarity	NPC25351
0.8375	Intermediate Similarity	NPC472784
0.8356	Intermediate Similarity	NPC42400
0.8356	Intermediate Similarity	NPC307401
0.8345	Intermediate Similarity	NPC209858
0.8344	Intermediate Similarity	NPC140952
0.8333	Intermediate Similarity	NPC163948
0.8333	Intermediate Similarity	NPC53016
0.8323	Intermediate Similarity	NPC44606
0.8323	Intermediate Similarity	NPC282793
0.8322	Intermediate Similarity	NPC263337
0.8312	Intermediate Similarity	NPC472406
0.8311	Intermediate Similarity	NPC18904
0.8301	Intermediate Similarity	NPC474107
0.8291	Intermediate Similarity	NPC472299
0.8276	Intermediate Similarity	NPC470406
0.8269	Intermediate Similarity	NPC469966
0.8243	Intermediate Similarity	NPC202260
0.8235	Intermediate Similarity	NPC198427
0.8235	Intermediate Similarity	NPC252208
0.8228	Intermediate Similarity	NPC123153
0.8219	Intermediate Similarity	NPC1249
0.8205	Intermediate Similarity	NPC130015
0.8205	Intermediate Similarity	NPC38361
0.82	Intermediate Similarity	NPC149780
0.8194	Intermediate Similarity	NPC148423
0.8194	Intermediate Similarity	NPC135303
0.8193	Intermediate Similarity	NPC295914
0.8187	Intermediate Similarity	NPC24761
0.8182	Intermediate Similarity	NPC59502
0.8182	Intermediate Similarity	NPC50583
0.8182	Intermediate Similarity	NPC306788
0.8176	Intermediate Similarity	NPC287559
0.8163	Intermediate Similarity	NPC217914
0.8146	Intermediate Similarity	NPC69755
0.8141	Intermediate Similarity	NPC471613
0.8138	Intermediate Similarity	NPC164295
0.8137	Intermediate Similarity	NPC56358
0.8129	Intermediate Similarity	NPC226578
0.8125	Intermediate Similarity	NPC472781
0.8125	Intermediate Similarity	NPC472782
0.8117	Intermediate Similarity	NPC478018
0.8105	Intermediate Similarity	NPC62799
0.8105	Intermediate Similarity	NPC49282
0.8101	Intermediate Similarity	NPC233776
0.8092	Intermediate Similarity	NPC158871
0.8085	Intermediate Similarity	NPC178382
0.8082	Intermediate Similarity	NPC183103
0.8075	Intermediate Similarity	NPC472783
0.8075	Intermediate Similarity	NPC472780
0.8065	Intermediate Similarity	NPC280025
0.8052	Intermediate Similarity	NPC250331
0.8052	Intermediate Similarity	NPC190572
0.8052	Intermediate Similarity	NPC71821
0.805	Intermediate Similarity	NPC160015
0.805	Intermediate Similarity	NPC247677
0.8049	Intermediate Similarity	NPC472660
0.8042	Intermediate Similarity	NPC177925
0.8041	Intermediate Similarity	NPC46896
0.8038	Intermediate Similarity	NPC41719
0.8038	Intermediate Similarity	NPC42458
0.8038	Intermediate Similarity	NPC158261
0.8038	Intermediate Similarity	NPC208806
0.8037	Intermediate Similarity	NPC270312
0.8037	Intermediate Similarity	NPC41689
0.8037	Intermediate Similarity	NPC136641
0.8025	Intermediate Similarity	NPC472664
0.8025	Intermediate Similarity	NPC472407
0.8014	Intermediate Similarity	NPC279596
0.8014	Intermediate Similarity	NPC239134
0.8012	Intermediate Similarity	NPC18986
0.8	Intermediate Similarity	NPC294300
0.8	Intermediate Similarity	NPC104380
0.8	Intermediate Similarity	NPC246647
0.8	Intermediate Similarity	NPC212967
0.8	Intermediate Similarity	NPC476404
0.8	Intermediate Similarity	NPC260902
0.8	Intermediate Similarity	NPC317900
0.8	Intermediate Similarity	NPC217602
0.8	Intermediate Similarity	NPC96342
0.8	Intermediate Similarity	NPC296957
0.8	Intermediate Similarity	NPC473282
0.8	Intermediate Similarity	NPC164110
0.8	Intermediate Similarity	NPC97566
0.7987	Intermediate Similarity	NPC3898
0.7987	Intermediate Similarity	NPC41880
0.7987	Intermediate Similarity	NPC478019
0.7987	Intermediate Similarity	NPC104736
0.7987	Intermediate Similarity	NPC474261
0.7975	Intermediate Similarity	NPC40356
0.7975	Intermediate Similarity	NPC263676
0.7975	Intermediate Similarity	NPC308156
0.7975	Intermediate Similarity	NPC100849
0.7975	Intermediate Similarity	NPC154683
0.7975	Intermediate Similarity	NPC121995
0.7974	Intermediate Similarity	NPC142113
0.7974	Intermediate Similarity	NPC199044
0.7974	Intermediate Similarity	NPC167663
0.7974	Intermediate Similarity	NPC238843
0.7962	Intermediate Similarity	NPC474660
0.7961	Intermediate Similarity	NPC52412
0.7959	Intermediate Similarity	NPC293253
0.7959	Intermediate Similarity	NPC470740
0.795	Intermediate Similarity	NPC476349
0.795	Intermediate Similarity	NPC476350
0.795	Intermediate Similarity	NPC472877
0.7949	Intermediate Similarity	NPC266743
0.7947	Intermediate Similarity	NPC148374
0.7947	Intermediate Similarity	NPC1268
0.7947	Intermediate Similarity	NPC470407
0.7947	Intermediate Similarity	NPC223336
0.7937	Intermediate Similarity	NPC180924
0.7937	Intermediate Similarity	NPC304692
0.7935	Intermediate Similarity	NPC471346
0.7933	Intermediate Similarity	NPC301341
0.7933	Intermediate Similarity	NPC186647
0.7933	Intermediate Similarity	NPC476943
0.7933	Intermediate Similarity	NPC284184
0.7927	Intermediate Similarity	NPC279768
0.7925	Intermediate Similarity	NPC472786
0.7922	Intermediate Similarity	NPC189650
0.7922	Intermediate Similarity	NPC17262
0.7922	Intermediate Similarity	NPC185456
0.7919	Intermediate Similarity	NPC146872
0.7917	Intermediate Similarity	NPC184391
0.7914	Intermediate Similarity	NPC276735
0.7911	Intermediate Similarity	NPC116604
0.7911	Intermediate Similarity	NPC156244
0.7908	Intermediate Similarity	NPC103134
0.7902	Intermediate Similarity	NPC56332
0.7898	Intermediate Similarity	NPC228842
0.7898	Intermediate Similarity	NPC212257
0.7891	Intermediate Similarity	NPC477412
0.7888	Intermediate Similarity	NPC67197
0.7888	Intermediate Similarity	NPC474611
0.7885	Intermediate Similarity	NPC19747
0.7879	Intermediate Similarity	NPC255787
0.7879	Intermediate Similarity	NPC298071
0.7879	Intermediate Similarity	NPC291742
0.7875	Intermediate Similarity	NPC478161
0.7875	Intermediate Similarity	NPC148938
0.7875	Intermediate Similarity	NPC478159
0.7871	Intermediate Similarity	NPC471292
0.7871	Intermediate Similarity	NPC262198
0.787	Intermediate Similarity	NPC472661
0.7867	Intermediate Similarity	NPC232996
0.7866	Intermediate Similarity	NPC65846
0.7866	Intermediate Similarity	NPC132054
0.7862	Intermediate Similarity	NPC67654
0.7862	Intermediate Similarity	NPC428300
0.7857	Intermediate Similarity	NPC84479
0.7857	Intermediate Similarity	NPC137710
0.7857	Intermediate Similarity	NPC167340
0.7853	Intermediate Similarity	NPC269117
0.7852	Intermediate Similarity	NPC158525
0.7848	Intermediate Similarity	NPC473466
0.7848	Intermediate Similarity	NPC191104
0.7843	Intermediate Similarity	NPC473152
0.7843	Intermediate Similarity	NPC124365
0.7834	Intermediate Similarity	NPC211625
0.7832	Intermediate Similarity	NPC51079
0.7832	Intermediate Similarity	NPC182646
0.7826	Intermediate Similarity	NPC7059
0.7821	Intermediate Similarity	NPC300540
0.7815	Intermediate Similarity	NPC236532
0.7815	Intermediate Similarity	NPC471542
0.7815	Intermediate Similarity	NPC29638
0.7812	Intermediate Similarity	NPC235333
0.7812	Intermediate Similarity	NPC214632

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 NPC281398 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	389
0.1-0.2	981
0.2-0.3	1387
0.3-0.4	2744
0.4-0.5	2167
0.5-0.6	1074
0.6-0.7	331
0.7-0.8	75
0.8-0.85	1
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.8621	High Similarity	NPD1471	Phase 3
0.8121	Intermediate Similarity	NPD2343	Clinical (unspecified phase)
0.8121	Intermediate Similarity	NPD2344	Approved
0.8013	Intermediate Similarity	NPD3226	Approved
0.8	Intermediate Similarity	NPD2346	Discontinued
0.7908	Intermediate Similarity	NPD2309	Approved
0.7887	Intermediate Similarity	NPD3972	Approved
0.7875	Intermediate Similarity	NPD5616	Clinical (unspecified phase)
0.7831	Intermediate Similarity	NPD7893	Clinical (unspecified phase)
0.775	Intermediate Similarity	NPD6279	Approved
0.775	Intermediate Similarity	NPD6280	Approved
0.7692	Intermediate Similarity	NPD1547	Clinical (unspecified phase)
0.7676	Intermediate Similarity	NPD3412	Clinical (unspecified phase)
0.7658	Intermediate Similarity	NPD920	Approved
0.7643	Intermediate Similarity	NPD642	Clinical (unspecified phase)
0.7628	Intermediate Similarity	NPD643	Clinical (unspecified phase)
0.7622	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.759	Intermediate Similarity	NPD6808	Phase 2
0.7584	Intermediate Similarity	NPD2313	Discontinued
0.7582	Intermediate Similarity	NPD2796	Approved
0.7548	Intermediate Similarity	NPD7421	Clinical (unspecified phase)
0.7534	Intermediate Similarity	NPD1876	Approved
0.753	Intermediate Similarity	NPD1247	Approved
0.7516	Intermediate Similarity	NPD2799	Discontinued
0.75	Intermediate Similarity	NPD7003	Approved
0.7485	Intermediate Similarity	NPD7819	Suspended
0.7484	Intermediate Similarity	NPD6273	Approved
0.7483	Intermediate Similarity	NPD1651	Approved
0.7436	Intermediate Similarity	NPD1243	Approved
0.7432	Intermediate Similarity	NPD2798	Approved
0.7429	Intermediate Similarity	NPD8434	Phase 2
0.7378	Intermediate Similarity	NPD5761	Phase 2
0.7378	Intermediate Similarity	NPD5760	Phase 2
0.7365	Intermediate Similarity	NPD5494	Approved
0.7362	Intermediate Similarity	NPD7411	Suspended
0.7349	Intermediate Similarity	NPD3749	Approved
0.7346	Intermediate Similarity	NPD5808	Clinical (unspecified phase)
0.7337	Intermediate Similarity	NPD3926	Phase 2
0.7333	Intermediate Similarity	NPD8443	Clinical (unspecified phase)
0.7333	Intermediate Similarity	NPD6832	Phase 2
0.7333	Intermediate Similarity	NPD2296	Approved
0.7321	Intermediate Similarity	NPD6959	Discontinued
0.7305	Intermediate Similarity	NPD919	Approved
0.7303	Intermediate Similarity	NPD8032	Phase 2
0.7301	Intermediate Similarity	NPD6599	Discontinued
0.7278	Intermediate Similarity	NPD4628	Phase 3
0.7241	Intermediate Similarity	NPD6559	Discontinued
0.7239	Intermediate Similarity	NPD7458	Discontinued
0.7215	Intermediate Similarity	NPD2800	Approved
0.7211	Intermediate Similarity	NPD1281	Approved
0.7205	Intermediate Similarity	NPD2532	Approved
0.7205	Intermediate Similarity	NPD7410	Clinical (unspecified phase)
0.7205	Intermediate Similarity	NPD2533	Approved
0.7205	Intermediate Similarity	NPD2534	Approved
0.7205	Intermediate Similarity	NPD4378	Clinical (unspecified phase)
0.7193	Intermediate Similarity	NPD7852	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD6232	Discontinued
0.7171	Intermediate Similarity	NPD5952	Clinical (unspecified phase)
0.7152	Intermediate Similarity	NPD5890	Approved
0.7152	Intermediate Similarity	NPD5889	Approved
0.7151	Intermediate Similarity	NPD7473	Discontinued
0.7143	Intermediate Similarity	NPD2979	Phase 3
0.7133	Intermediate Similarity	NPD3266	Approved
0.7133	Intermediate Similarity	NPD1470	Approved
0.7133	Intermediate Similarity	NPD3267	Approved
0.7125	Intermediate Similarity	NPD3295	Clinical (unspecified phase)
0.7099	Intermediate Similarity	NPD7004	Clinical (unspecified phase)
0.7097	Intermediate Similarity	NPD1899	Clinical (unspecified phase)
0.707	Intermediate Similarity	NPD1509	Clinical (unspecified phase)
0.7067	Intermediate Similarity	NPD1283	Approved
0.7066	Intermediate Similarity	NPD7096	Clinical (unspecified phase)
0.7066	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7063	Intermediate Similarity	NPD1241	Discontinued
0.7051	Intermediate Similarity	NPD1607	Approved
0.7044	Intermediate Similarity	NPD1549	Phase 2
0.7042	Intermediate Similarity	NPD1609	Clinical (unspecified phase)
0.7032	Intermediate Similarity	NPD4307	Phase 2
0.7025	Intermediate Similarity	NPD2935	Discontinued
0.7025	Intermediate Similarity	NPD1551	Phase 2
0.7013	Intermediate Similarity	NPD3268	Approved
0.7012	Intermediate Similarity	NPD3869	Phase 3
0.7012	Intermediate Similarity	NPD3873	Phase 3
0.7011	Intermediate Similarity	NPD7177	Discontinued
0.7007	Intermediate Similarity	NPD5691	Approved
0.7	Intermediate Similarity	NPD5327	Phase 3
0.6988	Remote Similarity	NPD6585	Discontinued
0.6982	Remote Similarity	NPD3882	Suspended
0.6982	Remote Similarity	NPD7768	Phase 2
0.6981	Remote Similarity	NPD1552	Clinical (unspecified phase)
0.6981	Remote Similarity	NPD1550	Clinical (unspecified phase)
0.698	Remote Similarity	NPD1201	Approved
0.6977	Remote Similarity	NPD5668	Clinical (unspecified phase)
0.6971	Remote Similarity	NPD5844	Phase 1
0.6962	Remote Similarity	NPD3748	Approved
0.6962	Remote Similarity	NPD1510	Phase 2
0.6959	Remote Similarity	NPD17	Approved
0.6949	Remote Similarity	NPD6764	Approved
0.6949	Remote Similarity	NPD6765	Approved
0.6948	Remote Similarity	NPD7008	Discontinued
0.6941	Remote Similarity	NPD7075	Discontinued
0.6935	Remote Similarity	NPD8285	Discontinued
0.6933	Remote Similarity	NPD6799	Approved
0.6923	Remote Similarity	NPD1240	Approved
0.6918	Remote Similarity	NPD6100	Approved
0.6918	Remote Similarity	NPD2531	Phase 2
0.6918	Remote Similarity	NPD2438	Suspended
0.6918	Remote Similarity	NPD6099	Approved
0.6905	Remote Similarity	NPD6801	Discontinued
0.6892	Remote Similarity	NPD5585	Approved
0.689	Remote Similarity	NPD7422	Clinical (unspecified phase)
0.6886	Remote Similarity	NPD4380	Phase 2
0.6882	Remote Similarity	NPD4947	Clinical (unspecified phase)
0.6879	Remote Similarity	NPD1933	Approved
0.6872	Remote Similarity	NPD8313	Approved
0.6872	Remote Similarity	NPD8312	Approved
0.6867	Remote Similarity	NPD1611	Approved
0.686	Remote Similarity	NPD710	Clinical (unspecified phase)
0.6855	Remote Similarity	NPD4308	Phase 3
0.6853	Remote Similarity	NPD2181	Clinical (unspecified phase)
0.6821	Remote Similarity	NPD1608	Approved
0.6815	Remote Similarity	NPD3142	Approved
0.6815	Remote Similarity	NPD4140	Approved
0.6815	Remote Similarity	NPD3140	Approved
0.6813	Remote Similarity	NPD5408	Approved
0.6813	Remote Similarity	NPD4477	Approved
0.6813	Remote Similarity	NPD4476	Approved
0.6813	Remote Similarity	NPD5405	Approved
0.6813	Remote Similarity	NPD6040	Clinical (unspecified phase)
0.6813	Remote Similarity	NPD5404	Approved
0.6813	Remote Similarity	NPD5406	Approved
0.6805	Remote Similarity	NPD1934	Approved
0.6805	Remote Similarity	NPD6844	Discontinued
0.6797	Remote Similarity	NPD2797	Approved
0.6797	Remote Similarity	NPD1203	Approved
0.6796	Remote Similarity	NPD6785	Approved
0.6796	Remote Similarity	NPD6784	Approved
0.6795	Remote Similarity	NPD3764	Approved
0.6793	Remote Similarity	NPD7879	Clinical (unspecified phase)
0.6788	Remote Similarity	NPD4662	Approved
0.6788	Remote Similarity	NPD4661	Approved
0.6781	Remote Similarity	NPD5951	Approved
0.6776	Remote Similarity	NPD8397	Clinical (unspecified phase)
0.6765	Remote Similarity	NPD2801	Approved
0.6753	Remote Similarity	NPD1019	Discontinued
0.6748	Remote Similarity	NPD3750	Approved
0.6733	Remote Similarity	NPD4626	Approved
0.6733	Remote Similarity	NPD1778	Approved
0.6728	Remote Similarity	NPD2897	Discontinued
0.6727	Remote Similarity	NPD7390	Discontinued
0.6726	Remote Similarity	NPD2651	Approved
0.6726	Remote Similarity	NPD2649	Approved
0.6725	Remote Similarity	NPD3817	Phase 2
0.6723	Remote Similarity	NPD3818	Discontinued
0.6711	Remote Similarity	NPD9717	Approved
0.6707	Remote Similarity	NPD6980	Clinical (unspecified phase)
0.6707	Remote Similarity	NPD3887	Approved
0.6705	Remote Similarity	NPD4575	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD7457	Clinical (unspecified phase)
0.6689	Remote Similarity	NPD405	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD1699	Clinical (unspecified phase)
0.6688	Remote Similarity	NPD411	Approved
0.6686	Remote Similarity	NPD5711	Approved
0.6686	Remote Similarity	NPD5710	Approved
0.6686	Remote Similarity	NPD7229	Phase 3
0.6685	Remote Similarity	NPD3050	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD4618	Approved
0.6667	Remote Similarity	NPD3025	Approved
0.6667	Remote Similarity	NPD4359	Approved
0.6667	Remote Similarity	NPD3024	Approved
0.6667	Remote Similarity	NPD4622	Approved
0.6647	Remote Similarity	NPD4381	Clinical (unspecified phase)
0.6646	Remote Similarity	NPD7033	Discontinued
0.6646	Remote Similarity	NPD6398	Clinical (unspecified phase)
0.663	Remote Similarity	NPD4419	Clinical (unspecified phase)
0.6628	Remote Similarity	NPD5402	Approved
0.6628	Remote Similarity	NPD5978	Approved
0.6628	Remote Similarity	NPD5977	Approved
0.6627	Remote Similarity	NPD1511	Approved
0.6626	Remote Similarity	NPD970	Clinical (unspecified phase)
0.6625	Remote Similarity	NPD6651	Approved
0.6624	Remote Similarity	NPD4625	Phase 3
0.6623	Remote Similarity	NPD3019	Approved
0.6611	Remote Similarity	NPD5953	Discontinued
0.661	Remote Similarity	NPD6167	Clinical (unspecified phase)
0.661	Remote Similarity	NPD6166	Phase 2
0.661	Remote Similarity	NPD6168	Clinical (unspecified phase)
0.6608	Remote Similarity	NPD7577	Discontinued
0.6607	Remote Similarity	NPD5403	Approved
0.6603	Remote Similarity	NPD9494	Approved
0.6597	Remote Similarity	NPD2182	Approved
0.6595	Remote Similarity	NPD4287	Approved
0.6587	Remote Similarity	NPD5401	Approved
0.6584	Remote Similarity	NPD5688	Approved
0.6584	Remote Similarity	NPD5689	Approved
0.6582	Remote Similarity	NPD7294	Phase 1
0.6582	Remote Similarity	NPD6798	Discontinued
0.6582	Remote Similarity	NPD6812	Clinical (unspecified phase)
0.6579	Remote Similarity	NPD3023	Approved
0.6579	Remote Similarity	NPD3026	Approved
0.6566	Remote Similarity	NPD7236	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