Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC120719

*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

☑ 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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 43277.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 63777.8 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 24329.7 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 28224.9 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 17373.9 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 4515.1 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 22629.2 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 24541.2 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 50660.5 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 22000.0 nM PMID[491525]
NPT165 Cell Line HeLa Homo sapiens IC50 = 24000.0 nM PMID[491525]
NPT783 Cell Line MIA PaCa-2 Homo sapiens IC50 = 20000.0 nM PMID[491525]
NPT323 Cell Line SW-620 Homo sapiens IC50 = 22000.0 nM PMID[491525]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 23000.0 nM PMID[491525]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 79432.8 nM PMID[491526]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 39810.7 nM PMID[491526]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 3162.3 nM PMID[491526]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 31622.8 nM PMID[491526]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 50118.7 nM PMID[491526]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 4466.8 nM PMID[491526]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 12589.3 nM PMID[491526]
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 1122.0 nM PMID[491527]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 15848.9 nM PMID[491526]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 25118.9 nM PMID[491526]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 10000.0 nM PMID[491526]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 251.2 nM PMID[491526]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 7943.3 nM PMID[491526]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 22387.2 nM PMID[491526]
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency n.a. 12589.3 nM PMID[491527]
NPT2865 Individual Protein Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Plasmodium berghei IC50 = 26000.0 nM PMID[491527]
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency n.a. 26854.5 nM PMID[491527]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency n.a. 50118.7 nM PMID[491527]
NPT1139 Individual Protein Arachidonate 15-lipoxygenase, type II Homo sapiens Potency n.a. 5011.9 nM PMID[491526]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 19952.6 nM PMID[491527]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 1995.3 nM PMID[491526]
NPT2865 Individual Protein Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Plasmodium berghei IC50 = 54800.0 nM PMID[491527]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 30131.3 nM PMID[491527]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 28183.8 nM PMID[491526]
NPT2865 Individual Protein Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Plasmodium berghei IC50 = 48600.0 nM PMID[491527]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency n.a. 23476.6 nM PMID[491528]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 25929.0 nM PMID[491527]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 37578.0 nM PMID[491526]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 48557.7 nM PMID[491529]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 35481.3 nM PMID[491527]
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency n.a. 22387.2 nM PMID[491528]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 231.1 nM PMID[491527]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 44668.4 nM PMID[491527]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 74978.0 nM PMID[491526]
NPT1853 Individual Protein Putative uncharacterized protein Trypanosoma brucei brucei (strain 927/4 GUTat10.1) Potency n.a. 28183.8 nM PMID[491527]
NPT1853 Individual Protein Putative uncharacterized protein Trypanosoma brucei brucei (strain 927/4 GUTat10.1) Potency n.a. 11220.2 nM PMID[491528]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 59557.2 nM PMID[491526]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 43277.1 nM PMID[491530]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 29092.9 nM PMID[491527]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 16360.1 nM PMID[491527]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 34376.2 nM PMID[491530]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 11220.2 nM PMID[491527]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 74978.0 nM PMID[491526]
NPT2 Others Unspecified Potency n.a. 21872.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 28488.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 25390.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 109.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 35533.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56842 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 70897.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4364.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61644.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56909.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15872 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48966.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63777.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13685.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24336.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17975 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56316.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63187.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15355.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 45151.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 3466.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 5448.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12607.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 38895.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 79548.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27306 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12299.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 40241.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 7695.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6113.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 194.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17808.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54482.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 76958.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27535.7 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 56842 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 38895.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17373.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 8707.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 34665.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 19331.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 50660.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 154.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 25155.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 31622.8 nM PMID[491526]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 891.3 nM PMID[491526]
NPT2 Others Unspecified Potency = 183.6 nM PMID[491527]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 3981.1 nM PMID[491526]
NPT2 Others Unspecified Potency = 63095.7 nM PMID[491526]
NPT2 Others Unspecified AC50 = 4471.0 nM PMID[491527]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 13115.4 nM PMID[491527]
NPT2 Others Unspecified AC50 = 13300.0 nM PMID[491527]
NPT905 Individual Protein Glucose-6-phosphate 1-dehydrogenase Homo sapiens IC50 > 80000.0 nM PMID[491527]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 22387.2 nM PMID[491527]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 50118.7 nM PMID[491526]
NPT2 Others Unspecified Potency n.a. 7943.3 nM PMID[491527]
NPT2 Others Unspecified Potency n.a. 10000.0 nM PMID[491527]
NPT2 Others Unspecified Potency n.a. 37578.0 nM PMID[491526]
NPT2 Others Unspecified Potency n.a. 29092.9 nM PMID[491527]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 8199.5 nM PMID[491527]
NPT610 Others Molecular identity unknown Potency n.a. 2818.4 nM PMID[491526]
NPT610 Others Molecular identity unknown Potency n.a. 50118.7 nM PMID[491529]
NPT2 Others Unspecified Potency n.a. 50118.7 nM PMID[491530]
NPT610 Others Molecular identity unknown Potency n.a. 66824.2 nM PMID[491526]
NPT2 Others Unspecified Potency n.a. 39810.7 nM PMID[491530]
NPT2 Others Unspecified AC50 n.a. 31622.8 nM PMID[491530]
NPT2 Others Unspecified Ac50 n.a. 19.95 uM PMID[491530]
NPT2 Others Unspecified Ac50 n.a. 3.162 uM PMID[491530]
NPT2 Others Unspecified Ac50 n.a. 17.78 uM PMID[491530]
NPT2 Others Unspecified AC50 n.a. 17782.8 nM PMID[491530]

☑ 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 NPC120719 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9796 High Similarity NPC477814
0.9479 High Similarity NPC109955
0.93 High Similarity NPC239291
0.9293 High Similarity NPC196479
0.9271 High Similarity NPC107522
0.92 High Similarity NPC471511
0.9192 High Similarity NPC110764
0.9126 High Similarity NPC254833
0.9126 High Similarity NPC228343
0.9062 High Similarity NPC55903
0.901 High Similarity NPC12278
0.899 High Similarity NPC131587
0.8969 High Similarity NPC27323
0.8969 High Similarity NPC316301
0.8958 High Similarity NPC155908
0.89 High Similarity NPC223393
0.8846 High Similarity NPC233835
0.8824 High Similarity NPC52087
0.8824 High Similarity NPC79672
0.88 High Similarity NPC92730
0.8763 High Similarity NPC304541
0.8762 High Similarity NPC62258
0.8762 High Similarity NPC55617
0.8713 High Similarity NPC211885
0.87 High Similarity NPC225464
0.8687 High Similarity NPC222146
0.8687 High Similarity NPC274678
0.8679 High Similarity NPC174096
0.8679 High Similarity NPC79793
0.8679 High Similarity NPC226401
0.8679 High Similarity NPC147634
0.8679 High Similarity NPC120982
0.8646 High Similarity NPC27974
0.8636 High Similarity NPC16030
0.8614 High Similarity NPC299762
0.8614 High Similarity NPC122005
0.8614 High Similarity NPC33675
0.8614 High Similarity NPC252821
0.8611 High Similarity NPC471485
0.8598 High Similarity NPC179002
0.8598 High Similarity NPC173746
0.8598 High Similarity NPC257430
0.8598 High Similarity NPC268032
0.8598 High Similarity NPC187583
0.8598 High Similarity NPC156840
0.8598 High Similarity NPC257124
0.8598 High Similarity NPC8547
0.8586 High Similarity NPC152415
0.8571 High Similarity NPC306074
0.8571 High Similarity NPC475245
0.8557 High Similarity NPC318325
0.8557 High Similarity NPC123273
0.8557 High Similarity NPC258219
0.8557 High Similarity NPC242240
0.8544 High Similarity NPC477801
0.8544 High Similarity NPC477802
0.8542 High Similarity NPC23167
0.8532 High Similarity NPC120280
0.8529 High Similarity NPC225506
0.8519 High Similarity NPC471179
0.8505 High Similarity NPC222084
0.8485 Intermediate Similarity NPC3358
0.8485 Intermediate Similarity NPC147284
0.8485 Intermediate Similarity NPC210497
0.8485 Intermediate Similarity NPC162314
0.8485 Intermediate Similarity NPC94139
0.8485 Intermediate Similarity NPC306884
0.8476 Intermediate Similarity NPC1075
0.8476 Intermediate Similarity NPC19149
0.8476 Intermediate Similarity NPC294902
0.8476 Intermediate Similarity NPC1786
0.8469 Intermediate Similarity NPC192
0.8455 Intermediate Similarity NPC472893
0.8454 Intermediate Similarity NPC113460
0.8454 Intermediate Similarity NPC25493
0.8447 Intermediate Similarity NPC101025
0.8447 Intermediate Similarity NPC471578
0.8447 Intermediate Similarity NPC252105
0.844 Intermediate Similarity NPC148969
0.844 Intermediate Similarity NPC264558
0.8438 Intermediate Similarity NPC197783
0.8426 Intermediate Similarity NPC297657
0.8416 Intermediate Similarity NPC259512
0.8416 Intermediate Similarity NPC202986
0.8416 Intermediate Similarity NPC312132
0.8411 Intermediate Similarity NPC7097
0.8411 Intermediate Similarity NPC246358
0.8411 Intermediate Similarity NPC36108
0.8411 Intermediate Similarity NPC233731
0.84 Intermediate Similarity NPC245187
0.8396 Intermediate Similarity NPC176527
0.8384 Intermediate Similarity NPC45040
0.8384 Intermediate Similarity NPC270547
0.8381 Intermediate Similarity NPC47284
0.8367 Intermediate Similarity NPC280347
0.8367 Intermediate Similarity NPC177420
0.8367 Intermediate Similarity NPC98772
0.8365 Intermediate Similarity NPC269212
0.8364 Intermediate Similarity NPC142599
0.8351 Intermediate Similarity NPC184169
0.835 Intermediate Similarity NPC72729
0.8349 Intermediate Similarity NPC146422
0.8333 Intermediate Similarity NPC474073
0.8333 Intermediate Similarity NPC32674
0.8333 Intermediate Similarity NPC175313
0.8333 Intermediate Similarity NPC79241
0.8333 Intermediate Similarity NPC248817
0.8333 Intermediate Similarity NPC6597
0.8333 Intermediate Similarity NPC77492
0.8333 Intermediate Similarity NPC150837
0.8319 Intermediate Similarity NPC281298
0.8319 Intermediate Similarity NPC310338
0.8319 Intermediate Similarity NPC176893
0.8318 Intermediate Similarity NPC58427
0.8318 Intermediate Similarity NPC114392
0.8318 Intermediate Similarity NPC105727
0.8318 Intermediate Similarity NPC34864
0.8317 Intermediate Similarity NPC26244
0.8317 Intermediate Similarity NPC8392
0.8317 Intermediate Similarity NPC144682
0.8304 Intermediate Similarity NPC200988
0.8304 Intermediate Similarity NPC145023
0.8304 Intermediate Similarity NPC293619
0.8304 Intermediate Similarity NPC175799
0.8304 Intermediate Similarity NPC164386
0.8304 Intermediate Similarity NPC610
0.8302 Intermediate Similarity NPC310456
0.8302 Intermediate Similarity NPC53740
0.83 Intermediate Similarity NPC138117
0.83 Intermediate Similarity NPC325292
0.8283 Intermediate Similarity NPC300017
0.8283 Intermediate Similarity NPC55561
0.8276 Intermediate Similarity NPC53567
0.8265 Intermediate Similarity NPC19680
0.8257 Intermediate Similarity NPC195873
0.8257 Intermediate Similarity NPC78918
0.8257 Intermediate Similarity NPC226250
0.8257 Intermediate Similarity NPC139617
0.8246 Intermediate Similarity NPC232316
0.8246 Intermediate Similarity NPC242885
0.8246 Intermediate Similarity NPC227217
0.8246 Intermediate Similarity NPC95614
0.8246 Intermediate Similarity NPC117780
0.8246 Intermediate Similarity NPC56214
0.8246 Intermediate Similarity NPC165133
0.8235 Intermediate Similarity NPC473388
0.8235 Intermediate Similarity NPC132271
0.8235 Intermediate Similarity NPC82664
0.8235 Intermediate Similarity NPC216520
0.8235 Intermediate Similarity NPC292730
0.823 Intermediate Similarity NPC470626
0.823 Intermediate Similarity NPC86198
0.823 Intermediate Similarity NPC144343
0.8229 Intermediate Similarity NPC265146
0.8229 Intermediate Similarity NPC124436
0.8224 Intermediate Similarity NPC320439
0.8218 Intermediate Similarity NPC128062
0.8218 Intermediate Similarity NPC76938
0.8218 Intermediate Similarity NPC289769
0.8218 Intermediate Similarity NPC151715
0.8214 Intermediate Similarity NPC221049
0.82 Intermediate Similarity NPC204210
0.82 Intermediate Similarity NPC231150
0.819 Intermediate Similarity NPC471794
0.819 Intermediate Similarity NPC321402
0.8173 Intermediate Similarity NPC48730
0.8173 Intermediate Similarity NPC248396
0.8173 Intermediate Similarity NPC129373
0.8173 Intermediate Similarity NPC174911
0.8165 Intermediate Similarity NPC13482
0.8163 Intermediate Similarity NPC407
0.8163 Intermediate Similarity NPC307235
0.8158 Intermediate Similarity NPC109371
0.8158 Intermediate Similarity NPC470215
0.8158 Intermediate Similarity NPC217174
0.8158 Intermediate Similarity NPC470214
0.8158 Intermediate Similarity NPC311595
0.8158 Intermediate Similarity NPC24474
0.8158 Intermediate Similarity NPC70084
0.8155 Intermediate Similarity NPC152097
0.8148 Intermediate Similarity NPC11554
0.8148 Intermediate Similarity NPC306295
0.8142 Intermediate Similarity NPC278652
0.8142 Intermediate Similarity NPC150919
0.8142 Intermediate Similarity NPC277588
0.8137 Intermediate Similarity NPC313650
0.8137 Intermediate Similarity NPC32714
0.8131 Intermediate Similarity NPC54765
0.8131 Intermediate Similarity NPC155072
0.8125 Intermediate Similarity NPC4665
0.8119 Intermediate Similarity NPC29373
0.8113 Intermediate Similarity NPC327811
0.8113 Intermediate Similarity NPC475580
0.8113 Intermediate Similarity NPC254965
0.8113 Intermediate Similarity NPC30506
0.8113 Intermediate Similarity NPC475225
0.8108 Intermediate Similarity NPC95381
0.8108 Intermediate Similarity NPC317869
0.8103 Intermediate Similarity NPC160380
0.8103 Intermediate Similarity NPC38996

  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 NPC120719 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.9126 High Similarity NPD3021 Approved
0.9126 High Similarity NPD3022 Approved
0.8969 High Similarity NPD1432 Clinical (unspecified phase)
0.8713 High Similarity NPD289 Clinical (unspecified phase)
0.8598 High Similarity NPD228 Approved
0.8431 Intermediate Similarity NPD3020 Approved
0.8416 Intermediate Similarity NPD288 Approved
0.8349 Intermediate Similarity NPD9379 Approved
0.8349 Intermediate Similarity NPD9377 Approved
0.8317 Intermediate Similarity NPD2859 Approved
0.8317 Intermediate Similarity NPD1809 Phase 2
0.8317 Intermediate Similarity NPD2860 Approved
0.8317 Intermediate Similarity NPD844 Approved
0.8229 Intermediate Similarity NPD111 Approved
0.8218 Intermediate Similarity NPD2934 Approved
0.8218 Intermediate Similarity NPD2933 Approved
0.8 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7941 Intermediate Similarity NPD845 Approved
0.7925 Intermediate Similarity NPD940 Approved
0.7925 Intermediate Similarity NPD846 Approved
0.783 Intermediate Similarity NPD1242 Phase 1
0.7798 Intermediate Similarity NPD1444 Approved
0.7798 Intermediate Similarity NPD1445 Approved
0.7797 Intermediate Similarity NPD3092 Approved
0.7778 Intermediate Similarity NPD9381 Approved
0.7778 Intermediate Similarity NPD9384 Approved
0.7759 Intermediate Similarity NPD3091 Approved
0.7667 Intermediate Similarity NPD9622 Approved
0.7632 Intermediate Similarity NPD5283 Phase 1
0.7627 Intermediate Similarity NPD3019 Approved
0.7627 Intermediate Similarity NPD2932 Approved
0.7627 Intermediate Similarity NPD4059 Approved
0.7623 Intermediate Similarity NPD258 Approved
0.7623 Intermediate Similarity NPD257 Approved
0.7603 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7589 Intermediate Similarity NPD1792 Phase 2
0.7589 Intermediate Similarity NPD4750 Phase 3
0.7565 Intermediate Similarity NPD1793 Approved
0.7565 Intermediate Similarity NPD1791 Approved
0.7542 Intermediate Similarity NPD1357 Approved
0.7541 Intermediate Similarity NPD3094 Phase 2
0.7541 Intermediate Similarity NPD3053 Approved
0.7541 Intermediate Similarity NPD3055 Approved
0.754 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.754 Intermediate Similarity NPD3620 Phase 2
0.75 Intermediate Similarity NPD7157 Approved
0.748 Intermediate Similarity NPD9621 Approved
0.748 Intermediate Similarity NPD9619 Approved
0.748 Intermediate Similarity NPD9620 Approved
0.7479 Intermediate Similarity NPD1751 Approved
0.7478 Intermediate Similarity NPD2228 Approved
0.7478 Intermediate Similarity NPD2234 Approved
0.7478 Intermediate Similarity NPD2229 Approved
0.7459 Intermediate Similarity NPD5311 Approved
0.7459 Intermediate Similarity NPD5310 Approved
0.7456 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD9610 Approved
0.7455 Intermediate Similarity NPD9608 Approved
0.744 Intermediate Similarity NPD3027 Phase 3
0.7411 Intermediate Similarity NPD2342 Discontinued
0.7391 Intermediate Similarity NPD7635 Approved
0.7381 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD9500 Approved
0.736 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD2684 Approved
0.7333 Intermediate Similarity NPD3095 Discontinued
0.7328 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD9094 Approved
0.728 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD9569 Approved
0.7266 Intermediate Similarity NPD825 Approved
0.7266 Intermediate Similarity NPD826 Approved
0.725 Intermediate Similarity NPD4093 Discontinued
0.7244 Intermediate Similarity NPD598 Approved
0.7244 Intermediate Similarity NPD597 Approved
0.7244 Intermediate Similarity NPD601 Approved
0.7213 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD274 Approved
0.7209 Intermediate Similarity NPD275 Approved
0.7203 Intermediate Similarity NPD6671 Approved
0.7196 Intermediate Similarity NPD9296 Approved
0.719 Intermediate Similarity NPD4589 Approved
0.719 Intermediate Similarity NPD2286 Discontinued
0.7188 Intermediate Similarity NPD259 Phase 1
0.7188 Intermediate Similarity NPD1130 Approved
0.7188 Intermediate Similarity NPD2674 Phase 3
0.7188 Intermediate Similarity NPD1136 Approved
0.7188 Intermediate Similarity NPD1132 Approved
0.7182 Intermediate Similarity NPD3028 Approved
0.7164 Intermediate Similarity NPD8166 Discontinued
0.7143 Intermediate Similarity NPD9494 Approved
0.7143 Intermediate Similarity NPD5736 Approved
0.7132 Intermediate Similarity NPD1613 Approved
0.7132 Intermediate Similarity NPD943 Approved
0.7132 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7132 Intermediate Similarity NPD1558 Phase 1
0.713 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD9614 Approved
0.7119 Intermediate Similarity NPD475 Phase 2
0.7119 Intermediate Similarity NPD9618 Approved
0.7097 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1755 Approved
0.7094 Intermediate Similarity NPD7843 Approved
0.7083 Intermediate Similarity NPD9087 Approved
0.7077 Intermediate Similarity NPD555 Phase 2
0.7063 Intermediate Similarity NPD2195 Approved
0.7063 Intermediate Similarity NPD2194 Approved
0.7059 Intermediate Similarity NPD255 Approved
0.7059 Intermediate Similarity NPD256 Approved
0.7049 Intermediate Similarity NPD4626 Approved
0.7031 Intermediate Similarity NPD7095 Approved
0.7031 Intermediate Similarity NPD9537 Phase 1
0.7031 Intermediate Similarity NPD9536 Phase 1
0.7023 Intermediate Similarity NPD823 Approved
0.7023 Intermediate Similarity NPD817 Approved
0.7016 Intermediate Similarity NPD9269 Phase 2
0.7008 Intermediate Similarity NPD3636 Approved
0.7008 Intermediate Similarity NPD3637 Approved
0.7008 Intermediate Similarity NPD3635 Approved
0.7 Intermediate Similarity NPD3062 Approved
0.7 Intermediate Similarity NPD9273 Approved
0.7 Intermediate Similarity NPD3059 Approved
0.7 Intermediate Similarity NPD3061 Approved
0.6992 Remote Similarity NPD1632 Clinical (unspecified phase)
0.6992 Remote Similarity NPD3023 Approved
0.6992 Remote Similarity NPD3026 Approved
0.6984 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6977 Remote Similarity NPD3145 Approved
0.6977 Remote Similarity NPD3144 Approved
0.697 Remote Similarity NPD9088 Approved
0.6967 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6967 Remote Similarity NPD3024 Approved
0.6967 Remote Similarity NPD4235 Clinical (unspecified phase)
0.6967 Remote Similarity NPD3025 Approved
0.6957 Remote Similarity NPD290 Approved
0.6953 Remote Similarity NPD2605 Approved
0.6953 Remote Similarity NPD2606 Approved
0.6942 Remote Similarity NPD9615 Approved
0.6942 Remote Similarity NPD9616 Approved
0.6942 Remote Similarity NPD9613 Approved
0.694 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6929 Remote Similarity NPD4624 Approved
0.6923 Remote Similarity NPD6663 Approved
0.6917 Remote Similarity NPD651 Clinical (unspecified phase)
0.6899 Remote Similarity NPD5155 Approved
0.6899 Remote Similarity NPD5156 Approved
0.6894 Remote Similarity NPD5314 Approved
0.6885 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6885 Remote Similarity NPD5304 Approved
0.6885 Remote Similarity NPD5303 Approved
0.6885 Remote Similarity NPD316 Approved
0.687 Remote Similarity NPD4060 Phase 1
0.687 Remote Similarity NPD968 Approved
0.6869 Remote Similarity NPD9294 Approved
0.686 Remote Similarity NPD405 Clinical (unspecified phase)
0.6855 Remote Similarity NPD3143 Discontinued
0.6835 Remote Similarity NPD3645 Discontinued
0.6835 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6833 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6833 Remote Similarity NPD497 Approved
0.6822 Remote Similarity NPD3595 Approved
0.6822 Remote Similarity NPD3594 Approved
0.6818 Remote Similarity NPD5735 Approved
0.6818 Remote Similarity NPD230 Phase 1
0.6815 Remote Similarity NPD7266 Discontinued
0.681 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6807 Remote Similarity NPD821 Approved
0.6803 Remote Similarity NPD317 Approved
0.6803 Remote Similarity NPD16 Approved
0.6803 Remote Similarity NPD856 Approved
0.6803 Remote Similarity NPD318 Approved
0.6803 Remote Similarity NPD5536 Phase 2
0.68 Remote Similarity NPD1201 Approved
0.68 Remote Similarity NPD1610 Phase 2
0.68 Remote Similarity NPD3705 Approved
0.6797 Remote Similarity NPD6584 Phase 3
0.6777 Remote Similarity NPD709 Approved
0.6774 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6774 Remote Similarity NPD2667 Approved
0.6774 Remote Similarity NPD2668 Approved
0.6772 Remote Similarity NPD6696 Suspended
0.6772 Remote Similarity NPD1283 Approved
0.6763 Remote Similarity NPD2420 Approved
0.6763 Remote Similarity NPD2421 Approved
0.675 Remote Similarity NPD496 Approved
0.675 Remote Similarity NPD498 Approved
0.675 Remote Similarity NPD495 Approved
0.6748 Remote Similarity NPD7330 Discontinued
0.6746 Remote Similarity NPD2233 Approved
0.6746 Remote Similarity NPD3070 Discontinued
0.6746 Remote Similarity NPD2232 Approved
0.6746 Remote Similarity NPD2230 Approved
0.6744 Remote Similarity NPD2861 Phase 2
0.6741 Remote Similarity NPD9570 Approved
0.6721 Remote Similarity NPD9568 Approved
0.672 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6719 Remote Similarity NPD987 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