NPASS Compound

Natural Product: NPC77000

Natural Product ID	NPC77000
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Cryptotanshinone
IUPAC Name	(1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
Synonyms	Cryptotanshinone
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL187460
PubChem CID	160254
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

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 42 45 0 0 0 0 0 0 0 0999 V2000 5.6521 -0.8039 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6538 0.2922 0.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5033 1.1231 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 1.7524 -0.7759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 0.7401 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -0.1396 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 -1.2696 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -2.1276 1.6442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1907 -1.4209 1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 -2.3881 1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3605 -0.4200 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 -0.5083 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -1.6547 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 -1.6300 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -0.2601 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 0.5134 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6984 -0.1209 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 1.9194 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7625 0.4839 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 1.5280 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 1.5963 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 0.6227 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 -1.8073 0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0024 -0.7989 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -0.5454 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 1.0159 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3599 0.4240 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 1.8501 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -1.6788 2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -2.6339 0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 -2.2172 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 -2.1367 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8578 -0.3754 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 0.2918 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.5920 -1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 0.7005 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 -0.8391 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6906 2.4998 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8863 1.8252 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 2.4465 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6798 2.3327 -1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 2.4103 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 6 2 1 0 22 11 1 0 22 5 1 0 19 12 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 1 3 27 1 0 3 28 1 0 13 29 1 0 13 30 1 0 14 31 1 0 14 32 1 0 15 33 1 0 15 34 1 0 17 35 1 0 17 36 1 0 17 37 1 0 18 38 1 0 18 39 1 0 18 40 1 0 20 41 1 0 21 42 1 0 M END

Standard InCHIKey	GVKKJJOMQCNPGB-JTQLQIEISA-N
Standard InCHI	InChI=1S/C19H20O3/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/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
SMILES	C[C@H]1COC2=C1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc21

Calculated Properties

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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.	n.a.	n.a.	PMID[ 17014425]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1002/bab.1236]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2010.09.006]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2015.01.015]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[11374966]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11720520]
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]
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]
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]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37570961]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37770099]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	roots	n.a.	n.a.	PMID[9834151]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO415	Deguelia hatschbachii	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25212	Ritterella rubra	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23960	Artemisia siversiana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25868	Decachaeta ovatifolia	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6346	Phallusia fumigata	Species	Ascidiidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23417	Rhabdia lycioides	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25974	Streptomyces lateritius	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11487	Senecio madagascariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12800	Glycine falcata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	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]
NPO5743	Salvia miltiorrhiza	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]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
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]
NPO5743	Salvia miltiorrhiza	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26223	Cladonia bellidiflora	Species	Cladoniaceae	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]
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]
NPO24988	Viburnum sieboldi	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28189	Metzgeria pubescens	Species	Metzgeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4009	Allochromatium minutissimum	Species	Chromatiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO14253	Bothriocline longipes	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22016	Notholaena dealbata	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26054	Palmaria palmata	Species	Palmariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24740	Uvaria klaineana	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22175	Perovskia abrotanoides	Species	Lamiaceae	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]
NPO26087	Euphorbia retusa	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11003	Euphorbia sancta	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28257	Dioscorea communis	Species	Dioscoreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25701	Amentotaxus yunnanensis	Species	Taxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12476	Delphinium cyphoplectrum	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25813	Salvia przewalskii	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6321	Agathosma thymifolia	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO191	Amaranthus hybr	Species	Amaranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10497	Hydrolithon reinboldii	Species	Corallinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12800	Glycine falcata	Species	Fabaceae	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]
NPO11814	Asphodeline tenuior	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11985	Glycyrrhiza triphylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11487	Senecio madagascariensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO27437	Camptothecium lutescens	Species	Brachytheciaceae	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]
NPO10155	Stauntonia obovatifoliola	Species	Lardizabalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26316	Pleurophycus gardneri	Species	Alariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25779	Vicia sativa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13164	Iris hoogiana	Species	Iridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22758	Picradeniopsis pringlei	Species	Asteraceae	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	Organism Name	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
Inhibition	29
Potency	62
EC50	7
IC50	43
Ki	6
Kcat/Km	1
Kcat	1
IC50 relative	3
ED50	3
CD50	3
Emax	1
GI50	60
FC	1
Ratio IC50	8
Activity	2
CC50	2

Activity Type	# Activity
Individual protein	92
Cell line	89
Protein-protein interaction	4
Organism	14
Tissue	2
Unchecked	2
Single protein	8
Protein family	2
Non-molecular	5
Others	14

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1038	Individual protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT3	Individual protein	Thioredoxin glutathione reductase	Schistosoma mansoni	Potency	=	3981.1	nM	PubChem BioAssay data set
NPT1416	Individual protein	Neuropeptide S receptor	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT1254	Individual protein	Streptokinase A	Streptococcus pyogenes serotype M1	EC50	=	3953.0	nM	PubChem BioAssay data set
NPT1254	Individual protein	Streptokinase A	Streptococcus pyogenes serotype M1	EC50	=	14816.0	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	29092.9	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT199	Individual protein	DNA polymerase kappa	Homo sapiens	Potency	n.a.	23778.1	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	4466.8	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	19952.6	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	23778.1	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	5804.8	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	15848.9	nM	PubChem BioAssay data set
NPT198	Individual protein	Vitamin D receptor	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	18356.4	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	4109.5	nM	PubChem BioAssay data set
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	226700.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	800.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	Ki	=	9000.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	87600.0	nM	PMID[22884354]
NPT201	Individual protein	Papain	Carica papaya	IC50	=	89800.0	nM	PMID[22884354]
NPT202	Individual protein	Protease	Human immunodeficiency virus 1	IC50	=	69600.0	nM	PMID[22884354]
NPT200	Individual protein	SARS coronavirus 3C-like proteinase	SARS coronavirus	IC50	=	10100.0	nM	PMID[22884354]
NPT144	Individual protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	75.0	%	PMID[22044621]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Inhibition	=	81.0	%	PMID[23286284]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Ki	>	100000.0	nM	PMID[23286284]
NPT204	Individual protein	Acetylcholinesterase	Homo sapiens	Ki	=	6410.0	nM	PMID[23286284]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Ki	=	290.0	nM	PMID[23286284]
NPT203	Individual protein	Carboxylesterase 2	Homo sapiens	Ki	=	141.0	nM	PMID[23286284]
NPT166	Individual protein	Acyl coenzyme A:cholesterol acyltransferase	Homo sapiens	Ki	=	544.0	nM	PMID[23286284]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	23900.0	nM	PMID[23957426]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	45180.0	nM	PMID[23957426]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	Kcat/Km	=	2.15	/mM/s	PMID[23957426]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	Kcat	=	0.36	/s	PMID[23957426]
NPT1210	Individual protein	T-cell protein-tyrosine phosphatase	Homo sapiens	IC50	=	55700.0	nM	PMID[23957426]
NPT1870	Individual protein	Receptor-type tyrosine-protein phosphatase F (LAR)	Homo sapiens	IC50	=	36900.0	nM	PMID[23957426]
NPT287	Individual protein	Leukocyte common antigen	Homo sapiens	IC50	=	41400.0	nM	PMID[23957426]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	IC50	=	33500.0	nM	PMID[23957426]
NPT205	Individual protein	Protein-tyrosine phosphatase 1C	Homo sapiens	IC50	=	39500.0	nM	PMID[23957426]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	22500.0	nM	PMID[23957426]
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	10000.0	nM	PMID[35358772]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	=	9800.0	nM	PMID[35358772]
NPT206	Individual protein	Protein-tyrosine phosphatase 2C	Homo sapiens	IC50	=	22500.0	nM	PMID[35157464]
NPT50	Individual protein	Tyrosyl-DNA phosphodiesterase 1	Homo sapiens	Potency	=	28183.8	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	19905.4	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7062.7	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	25118.9	nM	PubChem BioAssay data set
NPT533	Protein-protein interaction	Runt-related transcription factor 1/Core-binding factor subunit beta	Homo sapiens	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT803	Individual protein	Flap endonuclease 1	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT917	Individual protein	Dengue virus type 2 NS3 protein	Dengue virus type 2 (strain Thailand/16681/1984) (DENV-2)	IC50	n.a.	90060.0	nM	PubChem BioAssay data set
NPT3914	Individual protein	Tyrosine-protein phosphatase non-receptor type 9	Homo sapiens	IC50	=	59400.0	nM	PMID[23957426]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT7	Individual protein	Thioredoxin reductase 1, cytoplasmic	Rattus norvegicus	Potency	n.a.	28183.8	nM	PubChem BioAssay data set
NPT698	Individual protein	Regulator of G-protein signaling 4	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	21331.3	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	12.06	%	PMID[23062825]
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	=	4786.3	nM	DOI[10.1007/s00044-011-9681-6]
NPT444	Individual protein	Ubiquitin carboxyl-terminal hydrolase 1	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT446	Individual protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	100000.0	nM	PubChem BioAssay data set
NPT831	Individual protein	Serine/threonine-protein kinase PLK1	Homo sapiens	Potency	n.a.	26679.5	nM	PubChem BioAssay data set
NPT446	Individual protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	44668.4	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	45.85	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-10.15	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	25.54	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50 relative	=	14.84	uM	ECBD screening data for assay EOS300044
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50	=	4200.0	nM	PMID[33352046]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50	=	5630.0	nM	PMID[35620927]
NPT21762	Single protein	Lysine-specific histone demethylase 1	Homo sapiens	IC50	=	9020.0	nM	PMID[33581557]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50	=	1336.0	nM	PMID[35620927]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50 relative	>	20.0	uM	ECBD screening data for assay EOS300041
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-2.69	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT46	Individual protein	Thyroid hormone receptor beta-1	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	891.3	nM	PubChem BioAssay data set
NPT59	Individual protein	DNA polymerase beta	Homo sapiens	Potency	=	22387.2	nM	PubChem BioAssay data set
NPT63	Individual protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	14125.4	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT821	Individual protein	Werner syndrome ATP-dependent helicase	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	3.33	%	PMID[23062825]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Potency	n.a.	20596.2	nM	PubChem BioAssay data set
NPT668	Individual protein	P-glycoprotein 1	Homo sapiens	Inhibition	=	50.0	%	PMID[20455578]
NPT47	Individual protein	ATP-dependent DNA helicase Q1	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT442	Individual protein	Ferritin light chain	Equus caballus	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT197	Protein-protein interaction	Menin/Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	14125.4	nM	PubChem BioAssay data set
NPT864	Individual protein	Lethal(3)malignant brain tumor-like protein 1	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT532	Individual protein	Lysine-specific demethylase 4A	Homo sapiens	Potency	n.a.	31622.8	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	39810.7	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	16353.5	nM	PubChem BioAssay data set
NPT38	Individual protein	Signal transducer and activator of transcription 3	Homo sapiens	IC50	=	4600.0	nM	PMID[22650325]
NPT38	Individual protein	Signal transducer and activator of transcription 3	Homo sapiens	Inhibition	=	25.0	%	DOI[10.1039/C3MD00095H]
NPT38	Individual protein	Signal transducer and activator of transcription 3	Homo sapiens	Inhibition	=	85.0	%	DOI[10.1039/C4MD00177J]
NPT38	Individual protein	Signal transducer and activator of transcription 3	Homo sapiens	Inhibition	=	78.0	%	DOI[10.1039/C4MD00177J]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT83	Cell line	MCF7	Homo sapiens	ED50	=	0.41	ug ml-1	PMID[15509181]
NPT82	Cell line	MDA-MB-231	Homo sapiens	ED50	=	0.16	ug ml-1	PMID[15509181]
NPT196	Cell line	AGS	Homo sapiens	IC50	=	13500.0	nM	PMID[17583950]
NPT196	Cell line	AGS	Homo sapiens	IC50	=	10200.0	nM	PMID[17583950]
NPT927	Cell line	PBMC	Homo sapiens	IC50	=	37400.0	nM	PMID[11720520]
NPT377	Cell line	OVCAR-3	Homo sapiens	CD50	=	9.12	uM	PMID[16038550]
NPT65	Cell line	HepG2	Homo sapiens	CD50	=	29.7	uM	PMID[16038550]
NPT165	Cell line	HeLa	Homo sapiens	CD50	=	17.2	uM	PMID[16038550]
NPT783	Cell line	MIA PaCa-2	Homo sapiens	IC50	=	5800.0	nM	PMID[21775156]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	1610.65	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	4365.16	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	1548.82	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	3597.49	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	4698.94	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	40831.94	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	2387.81	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	1352.07	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	3349.65	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	305.49	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	381.94	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	3605.79	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	18323.14	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	325.84	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	4236.43	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	3681.29	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	1995.26	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	2786.12	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	16069.41	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	2576.32	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	11967.41	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	2517.68	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	8184.65	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	3419.79	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	1729.82	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	2009.09	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	2192.8	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	1032.76	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	1644.37	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	3311.31	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	12189.9	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	2517.68	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	2108.63	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	4246.2	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	1049.54	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	881.05	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	2483.13	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	1940.89	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	2964.83	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	1901.08	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	2218.2	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	4623.81	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	11614.49	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	4931.74	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	9462.37	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	1633.05	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	2032.36	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	1415.79	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	8222.43	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	1678.8	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	2710.19	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	2290.87	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	1954.34	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	3419.79	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	4305.27	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	3243.4	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	2182.73	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	3191.54	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	6295.06	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	1148.15	nM	PubChem BioAssay data set
NPT933	Cell line	U373 MG	Homo sapiens	FC	=	4.5	n.a.	PMID[23286284]
NPT1182	Cell line	J774.A1	Mus musculus	Inhibition	n.a.	n.a.	%	PMID[37040078]
NPT1182	Cell line	J774.A1	Mus musculus	Activity	n.a.	n.a.	n.a.	PMID[37040078]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	29200.0	nM	PMID[35504209]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	3100.0	nM	ECBD screening data for assay EOS300108
NPT189	Cell line	Vero	Chlorocebus aethiops	CC50	n.a.	33380.0	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	12500.0	nM	PMID[11720520]
NPT3912	Tissue	Artery	Sus scrofa	ED50	=	-7.2	ug ml-1	PMID[18855446]
NPT3912	Tissue	Artery	Sus scrofa	Emax	=	64.9	%	PMID[18855446]
NPT174	Organism	Streptococcus	Streptococcus	EC50	=	14089.0	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	18526.0	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	2936.2	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	6.24	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.02	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	1.43	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	EC50	>	200000.0	nM	PMID[35620927]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	6610.0	nM	PMID[35504209]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	EC50	=	700.0	nM	PMID[35620927]
NPT28438	Unchecked	Unchecked	n.a.	IC50	>	10000.0	nM	PMID[35504209]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	>	30000.0	nM	PMID[17583950]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	6900.0	nM	PMID[11720520]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	7500.0	nM	PMID[11720520]
NPT1252	Organism	Streptococcus sp. 'group A'	Streptococcus sp. 'group A'	EC50	=	5172.0	nM	PubChem BioAssay data set
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	IC50	=	17220.0	nM	PMID[23957426]
NPT22224	Cell line	Vero C1008	Chlorocebus sabaeus	CC50	>	300000.0	nM	PMID[35620927]
NPT28855	Cell line	ECa-109 cell line	Homo sapiens	IC50	=	5010.0	nM	PMID[35504209]
NPT21802	Protein family	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	1580.0	nM	PMID[17583950]
NPT21802	Protein family	Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha	Homo sapiens	IC50	=	1360.0	nM	PMID[17583950]
NPT841	Organism	Leishmania major	Leishmania major	IC50	=	18400.0	nM	PMID[11720520]
NPT2	Others	Unspecified	n.a.	Inhibition	=	43.7	%	PMID[21737268]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2818.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	=	119800.0	nM	PMID[22884354]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.01	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.89	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.48	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	2.64	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.64	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.84	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.49	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.76	n.a.	PMID[23957426]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	28183.8	nM	PubChem BioAssay data set

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

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 toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC77000 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	20255
0.1-0.2	29370
0.2-0.3	213
0.3-0.4	8
0.4-0.5	6
0.5-0.6	1
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC238861
0.7586	Intermediate Similarity	NPC602717
0.6897	Remote Similarity	NPC51079
0.6452	Remote Similarity	NPC310662
0.625	Remote Similarity	NPC212207
0.5333	Remote Similarity	NPC239185

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC77000 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4147
0.1-0.2	4971
0.2-0.3	30
0.3-0.4	0
0.4-0.5	0
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3412	Clinical (unspecified phase)
0.5333	Remote Similarity	NPD3495	Discontinued

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by 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