| Molecular Weight: | 266.1 |
| Volume: | 241.745 |
| LogP: | -1.764 |
| LogD: | -0.781 |
| LogS: | -1.047 |
| # Rotatable Bonds: | 2 |
| TPSA: | 127.38 |
| # H-Bond Aceptor: | 8 |
| # H-Bond Donor: | 5 |
| # Rings: | 3 |
| # Heavy Atoms: | 8 |
| QED Drug-Likeness Score: | 0.45 |
| Synthetic Accessibility Score: | 4.213 |
| Fsp3: | 0.455 |
| Lipinski Rule-of-5: | Accepted |
| Pfizer Rule: | Accepted |
| GSK Rule: | Accepted |
| BMS Rule: | 0 |
| Golden Triangle Rule: | Accepted |
| Chelating Alert: | 0 |
| PAINS Alert: | 0 |
| Caco-2 Permeability: | -5.47 |
| MDCK Permeability: | 6.412450147763593e-06 |
| Pgp-inhibitor: | 0.001 |
| Pgp-substrate: | 0.658 |
| Human Intestinal Absorption (HIA): | 0.979 |
| 20% Bioavailability (F20%): | 0.975 |
| 30% Bioavailability (F30%): | 0.977 |
| Blood-Brain-Barrier Penetration (BBB): | 0.426 |
| Plasma Protein Binding (PPB): | 22.10263442993164% |
| Volume Distribution (VD): | 0.889 |
| Pgp-substrate: | 77.59634399414062% |
| CYP1A2-inhibitor: | 0.14 |
| CYP1A2-substrate: | 0.378 |
| CYP2C19-inhibitor: | 0.065 |
| CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.004 |
| CYP2C9-substrate: | 0.156 |
| CYP2D6-inhibitor: | 0.032 |
| CYP2D6-substrate: | 0.091 |
| CYP3A4-inhibitor: | 0.007 |
| CYP3A4-substrate: | 0.081 |
| Clearance (CL): | 4.881 |
| Half-life (T1/2): | 0.901 |
| hERG Blockers: | 0.032 |
| Human Hepatotoxicity (H-HT): | 0.923 |
| Drug-inuced Liver Injury (DILI): | 0.974 |
| AMES Toxicity: | 0.163 |
| Rat Oral Acute Toxicity: | 0.262 |
| Maximum Recommended Daily Dose: | 0.035 |
| Skin Sensitization: | 0.195 |
| Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.003 |
| Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.412 |
Natural Product: NPC125659| Natural Product ID: | NPC125659 |
| Common Name*: | Tubercidin |
| IUPAC Name: | (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol |
| Synonyms: | Tubercidin |
| Standard InCHIKey: | HDZZVAMISRMYHH-KCGFPETGSA-N |
| Standard InCHI: | InChI=1S/C11H14N4O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14)/t6-,7-,8-,11-/m1/s1 |
| SMILES: | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc2c1ncnc2N |
| Synthetic Gene Cluster: | n.a. |
| ChEMBL Identifier: | CHEMBL267099 |
| PubChem CID: |
6245 |
| Chemical Classification**: |
|
*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 |
|---|---|---|---|---|---|---|---|---|
| NPO40423 | Actinopolyspora erythraea YIM 90600 | Strain | Actinopolysporaceae | Bacteria | Tubers | n.a. | n.a. |
PMID[21870828] |
| NPO40785 | Aplidium pantherinum | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[8277319] |
| NPO408 | Garcinia dioica | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8887739] |
| NPO2221 | Lophozia lycopodioides | Species | Scapaniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
| NPO10847 | Randia longiflora | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
| NPO12856 | Kadsura induta | Species | Schisandraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
| NPO12969 | Phyllosticta hydrangeae | Species | Phyllostictaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
| NPO408 | Garcinia dioica | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
| NPO7585 | Narvalina domingensis | 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 | 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 |
|---|---|---|---|---|---|---|---|---|
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | = | 0.4 | ug.mL-1 | PMID[487340] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | = | 0.4 | ug.mL-1 | PMID[487340] |
| NPT137 | Cell Line | L1210 | Mus musculus | ID50 | = | 0.04 | ug ml-1 | PMID[487340] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MTC | = | 0.4 | ug ml-1 | PMID[487341] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MTC | = | 0.4 | ug ml-1 | PMID[487341] |
| NPT137 | Cell Line | L1210 | Mus musculus | MIC50 | = | 0.04 | ug.mL-1 | PMID[487341] |
| NPT137 | Cell Line | L1210 | Mus musculus | MIC50 | = | 5.4 | ug.mL-1 | PMID[487341] |
| NPT137 | Cell Line | L1210 | Mus musculus | MIC50 | = | 0.29 | ug.mL-1 | PMID[487341] |
| NPT137 | Cell Line | L1210 | Mus musculus | MIC50 | = | 0.173 | ug.mL-1 | PMID[487341] |
| NPT1171 | Cell Line | HEp-2 | Homo sapiens | IC50 | = | 2.0 | nM | PMID[487342] |
| NPT1171 | Cell Line | HEp-2 | Homo sapiens | IC50 | > | 3000.0 | nM | PMID[487342] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | > | 0.4 | ug.mL-1 | PMID[487344] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | > | 0.4 | ug.mL-1 | PMID[487344] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MIC | = | 0.07 | ug.mL-1 | PMID[487344] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MIC | = | 0.07 | ug.mL-1 | PMID[487344] |
| NPT137 | Cell Line | L1210 | Mus musculus | IC50 | = | 0.018 | ug.mL-1 | PMID[487345] |
| NPT137 | Cell Line | L1210 | Mus musculus | IC50 | = | 67.7 | nM | PMID[487345] |
| NPT859 | Cell Line | HFF | Homo sapiens | IC50 | = | 400.0 | nM | PMID[487346] |
| NPT137 | Cell Line | L1210 | Mus musculus | IC50 | = | 43.0 | nM | PMID[487346] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 100.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 92.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 16.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 10.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 11.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 80.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 9.0 | % | PMID[487347] |
| NPT4408 | Cell Line | CHO-K1-BH4 | Cricetulus griseus | Inhibition | = | 4.0 | % | PMID[487347] |
| NPT859 | Cell Line | HFF | Homo sapiens | IC50 | = | 400.0 | nM | PMID[487349] |
| NPT137 | Cell Line | L1210 | Mus musculus | IC50 | = | 43.0 | nM | PMID[487350] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | > | 0.4 | ug.mL-1 | PMID[487351] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MIC | = | 0.07 | ug.mL-1 | PMID[487351] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MIC | = | 0.4 | ug.mL-1 | PMID[487351] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | = | 0.4 | ug.mL-1 | PMID[487351] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | >= | 1.0 | ug.mL-1 | PMID[487352] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | >= | 0.4 | ug.mL-1 | PMID[487352] |
| NPT1374 | Cell Line | WI-38 | Homo sapiens | MCC | = | 0.4 | ug.mL-1 | PMID[487352] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | = | 0.07 | ug.mL-1 | PMID[487352] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | = | 0.2 | ug.mL-1 | PMID[487352] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | > | 0.1 | ug.mL-1 | PMID[487352] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | = | 0.2 | ug.mL-1 | PMID[487352] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | = | 0.1 | ug.mL-1 | PMID[487352] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | > | 0.4 | ug.mL-1 | PMID[487352] |
| NPT1374 | Cell Line | WI-38 | Homo sapiens | MCC | = | 0.01 | ug.mL-1 | PMID[487352] |
| NPT1374 | Cell Line | WI-38 | Homo sapiens | MCC | = | 0.007 | ug.mL-1 | PMID[487352] |
| NPT137 | Cell Line | L1210 | Mus musculus | IC50 | = | 40.0 | nM | PMID[487353] |
| NPT168 | Cell Line | P388 | Mus musculus | ID50 | = | 3.8 | M | PMID[487355] |
| NPT137 | Cell Line | L1210 | Mus musculus | ID50 | = | 5.4 | M | PMID[487355] |
| NPT116 | Cell Line | HL-60 | Homo sapiens | ID50 | = | 1.0 | M | PMID[487355] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MCC | > | 1.0 | ug.mL-1 | PMID[487356] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MCC | > | 0.4 | ug.mL-1 | PMID[487356] |
| NPT1374 | Cell Line | WI-38 | Homo sapiens | MCC | > | 4.0 | ug.mL-1 | PMID[487356] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MIC | = | 0.07 | ug.mL-1 | PMID[487356] |
| NPT165 | Cell Line | HeLa | Homo sapiens | MIC | = | 0.2 | ug.mL-1 | PMID[487356] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MIC | = | 0.2 | ug.mL-1 | PMID[487356] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MIC | > | 0.1 | ug.mL-1 | PMID[487356] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | MIC | > | 0.4 | ug.mL-1 | PMID[487356] |
| NPT1374 | Cell Line | WI-38 | Homo sapiens | MIC | = | 0.02 | ug.mL-1 | PMID[487356] |
| NPT1374 | Cell Line | WI-38 | Homo sapiens | MIC | > | 4.0 | ug.mL-1 | PMID[487356] |
| NPT137 | Cell Line | L1210 | Mus musculus | Control | = | 0.0 | % | PMID[487357] |
| NPT137 | Cell Line | L1210 | Mus musculus | IC50 | = | 40.0 | nM | PMID[487357] |
| NPT91 | Cell Line | KB | Homo sapiens | IC50 | = | 1000.0 | nM | PMID[487357] |
| NPT1315 | Individual Protein | Adenosine A1 receptor | Rattus norvegicus | Ki | > | 100000.0 | nM | PMID[487358] |
| NPT1316 | Individual Protein | Adenosine A2a receptor | Rattus norvegicus | Displacement | = | 48.0 | % | PMID[487358] |
| NPT1760 | Individual Protein | Adenosine A3 receptor | Rattus norvegicus | Displacement | = | 39.0 | % | PMID[487358] |
| NPT2603 | Individual Protein | Adenosine kinase | Homo sapiens | IC50 | = | 10000.0 | nM | PMID[487361] |
| NPT1160 | Cell Line | BJ | Homo sapiens | EC50 | = | 5044.0 | nM | PMID[487365] |
| NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 1122.0 | nM | PMID[487366] |
| NPT1415 | Individual Protein | Heat shock factor protein 1 | Mus musculus | EC50 | = | 3057.0 | nM | PMID[487365] |
| NPT1160 | Cell Line | BJ | Homo sapiens | EC50 | = | 2082.0 | nM | PMID[487365] |
| NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 631.0 | nM | PMID[487366] |
| NPT1160 | Cell Line | BJ | Homo sapiens | EC50 | = | 5450.0 | nM | PMID[487365] |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 3662.6 | nM | PMID[487365] |
| NPT1415 | Individual Protein | Heat shock factor protein 1 | Mus musculus | AC50 | = | 10488.0 | nM | PMID[487365] |
| NPT1415 | Individual Protein | Heat shock factor protein 1 | Mus musculus | AC50 | = | 3174.0 | nM | PMID[487365] |
| NPT81 | Cell Line | A549 | Homo sapiens | GI50 | = | 1.0 | nM | PMID[487368] |
| NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | = | 11.0 | nM | PMID[487368] |
| NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | = | 18.0 | nM | PMID[487368] |
| NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | = | 48.0 | nM | PMID[487368] |
| NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | = | 1.0 | nM | PMID[487368] |
| NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | = | 11.0 | nM | PMID[487368] |
| NPT25 | Cell Line | MT4 | Homo sapiens | GI50 | = | 21.0 | nM | PMID[487368] |
| NPT15 | Cell Line | Jurkat | Homo sapiens | IC50 | = | 7830.0 | nM | PMID[487365] |
| NPT135 | Individual Protein | Chromobox protein homolog 1 | Homo sapiens | Potency | n.a. | 11220.2 | nM | PMID[487365] |
| NPT65 | Cell Line | HepG2 | Homo sapiens | Potency | n.a. | 1000.0 | nM | PMID[487365] |
| NPT154 | Individual Protein | Mothers against decapentaplegic homolog 3 | Homo sapiens | Potency | n.a. | 446.7 | nM | PMID[487365] |
| NPT1160 | Cell Line | BJ | Homo sapiens | EC50 | < | 104.0 | nM | PMID[487365] |
| NPT71 | Cell Line | HEK293 | Homo sapiens | Activity | > | 2.5 | uM | PMID[487369] |
| NPT4409 | Individual Protein | Programmed cell death protein 4 | Homo sapiens | max activation | = | 94.2 | % | PMID[487369] |
| NPT4409 | Individual Protein | Programmed cell death protein 4 | Homo sapiens | IC50 | = | 880.0 | nM | PMID[487369] |
| NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 517.4 | nM | PMID[487365] |
| NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 651.3 | nM | PMID[487365] |
| NPT478 | Individual Protein | Ataxin-2 | Homo sapiens | Potency | n.a. | 3162.3 | nM | PMID[487365] |
| NPT101 | Individual Protein | Glucagon-like peptide 1 receptor | Homo sapiens | Potency | n.a. | 1584.9 | nM | PMID[487365] |
| NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 4.48 | % | PMID[487370] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 145.8 | nM | PMID[487365] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 20.6 | nM | PMID[487365] |
| NPT154 | Individual Protein | Mothers against decapentaplegic homolog 3 | Homo sapiens | Potency | n.a. | 819.9 | nM | PMID[487365] |
| NPT535 | Individual Protein | Parathyroid hormone receptor | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[487365] |
| NPT154 | Individual Protein | Mothers against decapentaplegic homolog 3 | Homo sapiens | Potency | n.a. | 580.5 | nM | PMID[487365] |
| NPT154 | Individual Protein | Mothers against decapentaplegic homolog 3 | Homo sapiens | Potency | n.a. | 9200.0 | nM | PMID[487365] |
| NPT11 | Individual Protein | Guanine nucleotide-binding protein G(s), subunit alpha | Homo sapiens | Potency | n.a. | 25118.9 | nM | PMID[487365] |
| NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 651.3 | nM | PMID[487365] |
| NPT2604 | Individual Protein | Heat shock cognate 71 kDa protein | Homo sapiens | Kd | = | 28183.83 | nM | PMID[487371] |
| NPT2604 | Individual Protein | Heat shock cognate 71 kDa protein | Homo sapiens | Kd | = | 28000.0 | nM | PMID[487371] |
| NPT189 | Cell Line | Vero | Chlorocebus aethiops | CC50 | > | 357000.0 | nM | PMID[487372] |
| NPT171 | Cell Line | MRC5 | Homo sapiens | EC50 | = | 2230.0 | nM | PMID[487374] |
| NPT6098 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-79 specific | Homo sapiens | Inhibition | = | 41.0 | % | PMID[487375] |
| NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 44.0 | nM | PMID[487378] |
| NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 82.0 | nM | PMID[487378] |
| NPT1083 | Cell Line | A-375 | Homo sapiens | IC50 | = | 43.0 | nM | PMID[487378] |
| NPT146 | Cell Line | SK-OV-3 | Homo sapiens | IC50 | = | 131.0 | nM | PMID[487378] |
| NPT306 | Cell Line | PC-3 | Homo sapiens | IC50 | = | 76.0 | nM | PMID[487378] |
| NPT90 | Cell Line | DU-145 | Homo sapiens | IC50 | = | 256.0 | nM | PMID[487378] |
| NPT396 | Cell Line | T47D | Homo sapiens | IC50 | = | 13.0 | nM | PMID[487378] |
| NPT859 | Cell Line | HFF | Homo sapiens | IC50 | = | 790.0 | nM | PMID[487378] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC | = | 0.007 | ug.mL-1 | PMID[487340] |
| NPT335 | Organism | Human coxsackievirus B4 | Human coxsackievirus B4 | MIC | = | 0.2 | ug.mL-1 | PMID[487340] |
| NPT1106 | Organism | Human poliovirus 1 | Human poliovirus 1 | MIC | = | 0.007 | ug.mL-1 | PMID[487340] |
| NPT3878 | Organism | Mammalian orthoreovirus 1 | Mammalian orthoreovirus 1 | MIC | = | 0.07 | ug.mL-1 | PMID[487340] |
| NPT336 | Organism | Human parainfluenza virus 3 | Human parainfluenza virus 3 | MIC | = | 0.07 | ug.mL-1 | PMID[487340] |
| NPT338 | Organism | Sindbis virus | Sindbis virus | MIC | = | 0.2 | ug.mL-1 | PMID[487340] |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MCC | = | 0.4 | ug.mL-1 | PMID[487340] |
| NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | MIC | = | 0.07 | ug.mL-1 | PMID[487340] |
| NPT1141 | Organism | Human herpesvirus 2 | Human herpesvirus 2 | MIC | = | 0.2 | ug.mL-1 | PMID[487340] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.02 | ug.mL-1 | PMID[487340] |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MTC | = | 0.4 | ug ml-1 | PMID[487341] |
| NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | MIC50 | = | 0.1 | ug.mL-1 | PMID[487341] |
| NPT1141 | Organism | Human herpesvirus 2 | Human herpesvirus 2 | MIC50 | = | 0.1 | ug.mL-1 | PMID[487341] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC50 | = | 0.007 | ug.mL-1 | PMID[487341] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC50 | = | 0.02 | ug.mL-1 | PMID[487341] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC50 | = | 0.01 | ug.mL-1 | PMID[487341] |
| NPT335 | Organism | Human coxsackievirus B4 | Human coxsackievirus B4 | MIC50 | = | 0.07 | ug.mL-1 | PMID[487341] |
| NPT1106 | Organism | Human poliovirus 1 | Human poliovirus 1 | MIC50 | = | 0.02 | ug.mL-1 | PMID[487341] |
| NPT3878 | Organism | Mammalian orthoreovirus 1 | Mammalian orthoreovirus 1 | MIC50 | = | 0.04 | ug.mL-1 | PMID[487341] |
| NPT336 | Organism | Human parainfluenza virus 3 | Human parainfluenza virus 3 | MIC50 | = | 0.07 | ug.mL-1 | PMID[487341] |
| NPT338 | Organism | Sindbis virus | Sindbis virus | MIC50 | = | 0.2 | ug.mL-1 | PMID[487341] |
| NPT1049 | Organism | Measles virus | Measles virus | MIC50 | = | 0.3 | ug.mL-1 | PMID[487341] |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MCC | = | 0.4 | ug.mL-1 | PMID[487343] |
| NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | MIC | >= | 0.4 | ug.mL-1 | PMID[487343] |
| NPT1141 | Organism | Human herpesvirus 2 | Human herpesvirus 2 | MIC | >= | 0.4 | ug.mL-1 | PMID[487343] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.07 | ug.mL-1 | PMID[487343] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC | = | 200.0 | ug.mL-1 | PMID[487343] |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MCC | > | 0.4 | ug.mL-1 | PMID[487344] |
| NPT27 | Others | Unspecified | MIC | > | 0.1 | ug.mL-1 | PMID[487344] | |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.07 | ug.mL-1 | PMID[487344] |
| NPT27 | Others | Unspecified | MIC | = | 0.2 | ug.mL-1 | PMID[487344] | |
| NPT338 | Organism | Sindbis virus | Sindbis virus | MIC | = | 0.1 | ug.mL-1 | PMID[487344] |
| NPT3878 | Organism | Mammalian orthoreovirus 1 | Mammalian orthoreovirus 1 | MIC | = | 0.07 | ug.mL-1 | PMID[487344] |
| NPT856 | Organism | Semliki forest virus | Semliki forest virus | MIC | > | 0.4 | ug.mL-1 | PMID[487344] |
| NPT1750 | Organism | Human herpesvirus 5 | Human herpesvirus 5 | IC50 | = | 500.0 | nM | PMID[487346] |
| NPT27 | Others | Unspecified | IC50 | = | 1000.0 | nM | PMID[487346] | |
| NPT605 | Organism | Homo sapiens | Homo sapiens | IC50 | = | 60.0 | nM | PMID[487346] |
| NPT32 | Organism | Mus musculus | Mus musculus | grade | = | 1.17 | n.a. | PMID[487347] |
| NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | MIC | > | 0.2 | ug.mL-1 | PMID[487348] |
| NPT1141 | Organism | Human herpesvirus 2 | Human herpesvirus 2 | MIC | = | 0.2 | ug.mL-1 | PMID[487348] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | > | 0.1 | ug.mL-1 | PMID[487348] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC | = | 0.07 | ug.mL-1 | PMID[487348] |
| NPT1106 | Organism | Human poliovirus 1 | Human poliovirus 1 | MIC | = | 0.2 | ug.mL-1 | PMID[487348] |
| NPT335 | Organism | Human coxsackievirus B4 | Human coxsackievirus B4 | MIC | = | 0.2 | ug.mL-1 | PMID[487348] |
| NPT335 | Organism | Human coxsackievirus B4 | Human coxsackievirus B4 | MIC | = | 0.07 | ug.mL-1 | PMID[487348] |
| NPT336 | Organism | Human parainfluenza virus 3 | Human parainfluenza virus 3 | MIC | = | 0.02 | ug.mL-1 | PMID[487348] |
| NPT3878 | Organism | Mammalian orthoreovirus 1 | Mammalian orthoreovirus 1 | MIC | = | 0.02 | ug.mL-1 | PMID[487348] |
| NPT338 | Organism | Sindbis virus | Sindbis virus | MIC | > | 0.1 | ug.mL-1 | PMID[487348] |
| NPT856 | Organism | Semliki forest virus | Semliki forest virus | MIC | > | 0.1 | ug.mL-1 | PMID[487348] |
| NPT1750 | Organism | Human herpesvirus 5 | Human herpesvirus 5 | IC50 | = | 500.0 | nM | PMID[487349] |
| NPT27 | Others | Unspecified | IC50 | = | 600.0 | nM | PMID[487349] | |
| NPT605 | Organism | Homo sapiens | Homo sapiens | MCC | > | 0.4 | ug.mL-1 | PMID[487351] |
| NPT27 | Others | Unspecified | MIC | = | 0.4 | ug.mL-1 | PMID[487351] | |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.1 | ug.mL-1 | PMID[487351] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC | = | 0.07 | ug.mL-1 | PMID[487351] |
| NPT336 | Organism | Human parainfluenza virus 3 | Human parainfluenza virus 3 | MIC | > | 0.1 | ug.mL-1 | PMID[487351] |
| NPT3878 | Organism | Mammalian orthoreovirus 1 | Mammalian orthoreovirus 1 | MIC | > | 0.1 | ug.mL-1 | PMID[487351] |
| NPT338 | Organism | Sindbis virus | Sindbis virus | MIC | = | 0.2 | ug.mL-1 | PMID[487351] |
| NPT335 | Organism | Human coxsackievirus B4 | Human coxsackievirus B4 | MIC | > | 0.1 | ug.mL-1 | PMID[487351] |
| NPT856 | Organism | Semliki forest virus | Semliki forest virus | MIC | > | 0.1 | ug.mL-1 | PMID[487351] |
| NPT27 | Others | Unspecified | MCC | >= | 0.4 | ug.mL-1 | PMID[487352] | |
| NPT27 | Others | Unspecified | MCC | > | 0.1 | ug.mL-1 | PMID[487352] | |
| NPT27 | Others | Unspecified | MCC | = | 0.07 | ug.mL-1 | PMID[487352] | |
| NPT1750 | Organism | Human herpesvirus 5 | Human herpesvirus 5 | IC50 | = | 500.0 | nM | PMID[487353] |
| NPT27 | Others | Unspecified | IC50 | = | 300.0 | nM | PMID[487353] | |
| NPT27 | Others | Unspecified | IC50 | = | 700.0 | nM | PMID[487353] | |
| NPT27 | Others | Unspecified | MCC | > | 1.0 | ug.mL-1 | PMID[487354] | |
| NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | MIC | > | 0.4 | ug.mL-1 | PMID[487354] |
| NPT1141 | Organism | Human herpesvirus 2 | Human herpesvirus 2 | MIC | > | 0.4 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | > | 0.1 | ug.mL-1 | PMID[487354] |
| NPT195 | Organism | Vesicular stomatitis virus | Vesicular stomatitis virus | MIC | = | 0.2 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MCC | > | 0.4 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MCC | > | 1.0 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MCC | > | 0.1 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.2 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.02 | ug.mL-1 | PMID[487354] |
| NPT334 | Organism | Vaccinia virus | Vaccinia virus | MIC | = | 0.07 | ug.mL-1 | PMID[487354] |
| NPT27 | Others | Unspecified | ID50 | = | 5.2 | M | PMID[487355] | |
| NPT27 | Others | Unspecified | MCC | = | 1.0 | ug.mL-1 | PMID[487356] | |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MIC | > | 0.4 | ug.mL-1 | PMID[487356] |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MIC | = | 0.2 | ug.mL-1 | PMID[487356] |
| NPT419 | Organism | Oryctolagus cuniculus | Oryctolagus cuniculus | MIC | = | 0.07 | ug.mL-1 | PMID[487356] |
| NPT605 | Organism | Homo sapiens | Homo sapiens | Of control | = | 0.0 | % | PMID[487357] |
| NPT605 | Organism | Homo sapiens | Homo sapiens | IC50 | = | 60.0 | nM | PMID[487357] |
| NPT1750 | Organism | Human herpesvirus 5 | Human herpesvirus 5 | IC50 | = | 500.0 | nM | PMID[487357] |
| NPT27 | Others | Unspecified | IC50 | = | 400.0 | nM | PMID[487357] | |
| NPT2 | Others | Unspecified | MPR | = | 0.071 | n.a. | PMID[487359] | |
| NPT2 | Others | Unspecified | Km | = | 9500.0 | nM | PMID[487362] | |
| NPT2 | Others | Unspecified | Vmax | = | 3.57 | microM/min | PMID[487362] | |
| NPT2 | Others | Unspecified | Ki | = | 500.0 | nM | PMID[487362] | |
| NPT2 | Others | Unspecified | Activity | = | 114.0 | n.a. | PMID[487362] | |
| NPT27 | Others | Unspecified | IC50 | = | 1440.0 | nM | PMID[487364] | |
| NPT27 | Others | Unspecified | IC50 | = | 819.0 | nM | PMID[487364] | |
| NPT27 | Others | Unspecified | IC50 | = | 400.0 | nM | PMID[487364] | |
| NPT1048 | Organism | Poliovirus | Human enterovirus C | IC50 | = | 30.0 | nM | PMID[487364] |
| NPT2 | Others | Unspecified | EC50 | = | 204.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | EC50 | < | 100.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | EC50 | = | 252.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | IC50 | = | 2438.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | EC50 | = | 4118.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | EC50 | = | 223.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 9200.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | IC50 | = | 1010.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | IC50 | > | 80000.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | IC50 | = | 7420.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | GI50 | = | 98.0 | nM | PMID[487368] | |
| NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 100000.0 | nM | PMID[487365] |
| NPT2 | Others | Unspecified | Potency | n.a. | 316.2 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 1584.9 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 35481.3 | nM | PMID[487365] | |
| NPT67 | Individual Protein | Cholinesterase | Equus caballus | Inhibition | = | -12.3 | % | PMID[487370] |
| NPT2 | Others | Unspecified | Potency | n.a. | 819.9 | nM | PMID[487365] | |
| NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Potency | n.a. | 651.3 | nM | PMID[487365] |
| NPT2 | Others | Unspecified | Potency | n.a. | 1412.5 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | AC50 | = | 2770.0 | nM | PMID[487365] | |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | AC50 | = | 91.2 | nM | PMID[487365] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | AC50 | = | 250.0 | nM | PMID[487365] |
| NPT2 | Others | Unspecified | Potency | n.a. | 920.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 2511.9 | nM | PMID[487366] | |
| NPT2 | Others | Unspecified | AC50 | = | 3980.0 | nM | PMID[487365] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 1778.3 | nM | PMID[487365] | |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | AC50 | = | 1600.0 | nM | PMID[487365] |
| NPT2 | Others | Unspecified | Potency | n.a. | 1412.5 | nM | PMID[487366] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 28183.8 | nM | PMID[487365] | |
| NPT25907 | SINGLE PROTEIN | NS5 | Zika virus | EC50 | = | 1300.0 | nM | PMID[487372] |
| NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | IC37 | = | 0.7 | uM | PMID[487373] |
| NPT471 | Organism | Trypanosoma brucei brucei | Trypanosoma brucei brucei | EC50 | = | 480.0 | nM | PMID[487374] |
| NPT2 | Others | Unspecified | Ratio EC50 | = | 4.6 | n.a. | PMID[487374] | |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | EC50 | = | 150.0 | nM | PMID[487374] |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | EC50 | = | 2610.0 | nM | PMID[487374] |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | EC50 | = | 4300.0 | nM | PMID[487374] |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | EC50 | = | 1700.0 | nM | PMID[487374] |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | Ratio EC50 | = | 17.2 | n.a. | PMID[487374] |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | Ratio EC50 | = | 28.7 | n.a. | PMID[487374] |
| NPT1018 | Organism | Trypanosoma brucei | Trypanosoma brucei | Ratio EC50 | = | 11.1 | n.a. | PMID[487374] |
| NPT580 | Organism | Trypanosoma cruzi | Trypanosoma cruzi | EC50 | = | 340.0 | nM | PMID[487374] |
| NPT2 | Others | Unspecified | Ratio EC50 | = | 6.5 | n.a. | PMID[487374] | |
| NPT2 | Others | Unspecified | Ki | = | 78000.0 | nM | PMID[487374] | |
| NPT2 | Others | Unspecified | Ki | = | 3800.0 | nM | PMID[487374] | |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | EC50 | = | 130.0 | nM | PMID[487374] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[487376] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[487376] |
| NPT2 | Others | Unspecified | Ki | = | 78000.0 | nM | PMID[487377] | |
| NPT2 | Others | Unspecified | Ki | = | 3800.0 | nM | PMID[487377] |
☑ 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 NPASSTop-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 NPC125659 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 |
|---|---|---|
| 1.0 | High Similarity | NPC168702 |
| 0.9172 | High Similarity | NPC33382 |
| 0.9119 | High Similarity | NPC222174 |
| 0.7901 | Intermediate Similarity | NPC207633 |
| 0.75 | Intermediate Similarity | NPC239737 |
| 0.7471 | Intermediate Similarity | NPC321393 |
| 0.7469 | Intermediate Similarity | NPC21448 |
| 0.7469 | Intermediate Similarity | NPC156461 |
| 0.7469 | Intermediate Similarity | NPC107374 |
| 0.7426 | Intermediate Similarity | NPC107160 |
| 0.7423 | Intermediate Similarity | NPC164665 |
| 0.7423 | Intermediate Similarity | NPC189068 |
| 0.7378 | Intermediate Similarity | NPC269827 |
| 0.7378 | Intermediate Similarity | NPC219313 |
| 0.7378 | Intermediate Similarity | NPC309832 |
| 0.7346 | Intermediate Similarity | NPC229974 |
| 0.7222 | Intermediate Similarity | NPC209525 |
| 0.7222 | Intermediate Similarity | NPC161659 |
| 0.7202 | Intermediate Similarity | NPC211025 |
| 0.7202 | Intermediate Similarity | NPC185991 |
| 0.7202 | Intermediate Similarity | NPC85689 |
| 0.716 | Intermediate Similarity | NPC472816 |
| 0.716 | Intermediate Similarity | NPC321814 |
| 0.7143 | Intermediate Similarity | NPC150853 |
| 0.7134 | Intermediate Similarity | NPC314152 |
| 0.7118 | Intermediate Similarity | NPC130586 |
| 0.7118 | Intermediate Similarity | NPC164952 |
| 0.7118 | Intermediate Similarity | NPC302778 |
| 0.7118 | Intermediate Similarity | NPC212551 |
| 0.7117 | Intermediate Similarity | NPC317821 |
| 0.711 | Intermediate Similarity | NPC138018 |
| 0.7076 | Intermediate Similarity | NPC174802 |
| 0.7055 | Intermediate Similarity | NPC129756 |
| 0.7035 | Intermediate Similarity | NPC224076 |
| 0.7024 | Intermediate Similarity | NPC121222 |
| 0.6994 | Remote Similarity | NPC316618 |
| 0.6994 | Remote Similarity | NPC226245 |
| 0.6901 | Remote Similarity | NPC161224 |
| 0.6833 | Remote Similarity | NPC319456 |
| 0.6829 | Remote Similarity | NPC250178 |
| 0.68 | Remote Similarity | NPC311197 |
| 0.68 | Remote Similarity | NPC313754 |
| 0.68 | Remote Similarity | NPC54320 |
| 0.6798 | Remote Similarity | NPC323091 |
| 0.6788 | Remote Similarity | NPC33996 |
| 0.6784 | Remote Similarity | NPC136349 |
| 0.6769 | Remote Similarity | NPC474767 |
| 0.6768 | Remote Similarity | NPC320818 |
| 0.6745 | Remote Similarity | NPC21461 |
| 0.6743 | Remote Similarity | NPC52238 |
| 0.6739 | Remote Similarity | NPC189261 |
| 0.6667 | Remote Similarity | NPC328479 |
| 0.6651 | Remote Similarity | NPC158055 |
| 0.661 | Remote Similarity | NPC93365 |
| 0.6538 | Remote Similarity | NPC261595 |
| 0.6529 | Remote Similarity | NPC315642 |
| 0.6529 | Remote Similarity | NPC74306 |
| 0.6512 | Remote Similarity | NPC160666 |
| 0.651 | Remote Similarity | NPC313514 |
| 0.6505 | Remote Similarity | NPC326529 |
| 0.6503 | Remote Similarity | NPC321458 |
| 0.6503 | Remote Similarity | NPC324033 |
| 0.6488 | Remote Similarity | NPC62151 |
| 0.648 | Remote Similarity | NPC195140 |
| 0.6471 | Remote Similarity | NPC319100 |
| 0.6471 | Remote Similarity | NPC324198 |
| 0.6429 | Remote Similarity | NPC71079 |
| 0.6429 | Remote Similarity | NPC314646 |
| 0.6417 | Remote Similarity | NPC313897 |
| 0.6393 | Remote Similarity | NPC324484 |
| 0.6393 | Remote Similarity | NPC474217 |
| 0.6378 | Remote Similarity | NPC290959 |
| 0.6378 | Remote Similarity | NPC326082 |
| 0.6369 | Remote Similarity | NPC61198 |
| 0.6359 | Remote Similarity | NPC85918 |
| 0.6359 | Remote Similarity | NPC325906 |
| 0.6324 | Remote Similarity | NPC127730 |
| 0.6324 | Remote Similarity | NPC278366 |
| 0.6321 | Remote Similarity | NPC62510 |
| 0.631 | Remote Similarity | NPC262926 |
| 0.631 | Remote Similarity | NPC89562 |
| 0.6308 | Remote Similarity | NPC472289 |
| 0.6292 | Remote Similarity | NPC321052 |
| 0.6283 | Remote Similarity | NPC317010 |
| 0.6243 | Remote Similarity | NPC317054 |
| 0.6229 | Remote Similarity | NPC197068 |
| 0.6199 | Remote Similarity | NPC30326 |
| 0.6183 | Remote Similarity | NPC41333 |
| 0.6171 | Remote Similarity | NPC274384 |
| 0.6171 | Remote Similarity | NPC89147 |
| 0.6154 | Remote Similarity | NPC319221 |
| 0.6146 | Remote Similarity | NPC103388 |
| 0.6114 | Remote Similarity | NPC211820 |
| 0.6114 | Remote Similarity | NPC251233 |
| 0.6114 | Remote Similarity | NPC314491 |
| 0.6095 | Remote Similarity | NPC324009 |
| 0.6092 | Remote Similarity | NPC186619 |
| 0.6083 | Remote Similarity | NPC130570 |
| 0.608 | Remote Similarity | NPC177169 |
| 0.6049 | Remote Similarity | NPC276373 |
| 0.6045 | Remote Similarity | NPC64705 |
| 0.6045 | Remote Similarity | NPC232408 |
| 0.604 | Remote Similarity | NPC292361 |
| 0.6023 | Remote Similarity | NPC318590 |
| 0.6021 | Remote Similarity | NPC313730 |
| 0.602 | Remote Similarity | NPC24589 |
| 0.6019 | Remote Similarity | NPC5802 |
| 0.601 | Remote Similarity | NPC282458 |
| 0.601 | Remote Similarity | NPC78941 |
| 0.6 | Remote Similarity | NPC326694 |
| 0.599 | Remote Similarity | NPC157821 |
| 0.5989 | Remote Similarity | NPC317746 |
| 0.598 | Remote Similarity | NPC149708 |
| 0.5979 | Remote Similarity | NPC34300 |
| 0.593 | Remote Similarity | NPC327941 |
| 0.5909 | Remote Similarity | NPC163421 |
| 0.5909 | Remote Similarity | NPC188387 |
| 0.5822 | Remote Similarity | NPC89987 |
| 0.5816 | Remote Similarity | NPC141377 |
| 0.5794 | Remote Similarity | NPC320968 |
| 0.5774 | Remote Similarity | NPC150447 |
| 0.5767 | Remote Similarity | NPC14590 |
| 0.5767 | Remote Similarity | NPC471603 |
| 0.5733 | Remote Similarity | NPC69843 |
| 0.5728 | Remote Similarity | NPC314957 |
| 0.5721 | Remote Similarity | NPC64216 |
| 0.5714 | Remote Similarity | NPC476492 |
| 0.5707 | Remote Similarity | NPC162268 |
| 0.568 | Remote Similarity | NPC20593 |
| 0.5668 | Remote Similarity | NPC54744 |
| 0.5668 | Remote Similarity | NPC282247 |
| 0.5665 | Remote Similarity | NPC306397 |
| 0.5665 | Remote Similarity | NPC75544 |
| 0.5665 | Remote Similarity | NPC165370 |
| 0.5662 | Remote Similarity | NPC238945 |
| 0.5661 | Remote Similarity | NPC124276 |
| 0.565 | Remote Similarity | NPC325093 |
| 0.5648 | Remote Similarity | NPC49217 |
| 0.5641 | Remote Similarity | NPC470498 |
| 0.5638 | Remote Similarity | NPC120070 |
| 0.5632 | Remote Similarity | NPC57279 |
| 0.5625 | Remote Similarity | NPC471322 |
| 0.5625 | Remote Similarity | NPC469813 |
| 0.5625 | Remote Similarity | NPC78375 |
| 0.5625 | Remote Similarity | NPC476446 |
| 0.5615 | Remote Similarity | NPC469975 |
| 0.5602 | Remote Similarity | NPC84268 |
| 0.56 | Remote Similarity | NPC233936 |
Chemically structural similarity: II. Similar Clinical/Approved DrugsSimilarity level is defined by Tanimoto coefficient (Tc) between two molecules.
● The left chart: Distribution of similarity level between NPC125659 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 |
|---|---|---|---|
| 0.8788 | High Similarity | NPD1046 | Clinical (unspecified phase) |
| 0.848 | Intermediate Similarity | NPD1063 | Phase 2 |
| 0.8344 | Intermediate Similarity | NPD527 | Clinical (unspecified phase) |
| 0.7742 | Intermediate Similarity | NPD5486 | Discontinued |
| 0.7619 | Intermediate Similarity | NPD5458 | Discontinued |
| 0.7469 | Intermediate Similarity | NPD249 | Approved |
| 0.7469 | Intermediate Similarity | NPD250 | Approved |
| 0.7378 | Intermediate Similarity | NPD195 | Approved |
| 0.7378 | Intermediate Similarity | NPD186 | Discovery |
| 0.7365 | Intermediate Similarity | NPD536 | Clinical (unspecified phase) |
| 0.7344 | Intermediate Similarity | NPD2876 | Phase 3 |
| 0.7344 | Intermediate Similarity | NPD2877 | Clinical (unspecified phase) |
| 0.7292 | Intermediate Similarity | NPD2965 | Clinical (unspecified phase) |
| 0.7268 | Intermediate Similarity | NPD2824 | Phase 2 |
| 0.7202 | Intermediate Similarity | NPD283 | Approved |
| 0.7182 | Intermediate Similarity | NPD4716 | Approved |
| 0.7143 | Intermediate Similarity | NPD4744 | Clinical (unspecified phase) |
| 0.7134 | Intermediate Similarity | NPD185 | Approved |
| 0.7118 | Intermediate Similarity | NPD338 | Approved |
| 0.7118 | Intermediate Similarity | NPD1750 | Clinical (unspecified phase) |
| 0.7118 | Intermediate Similarity | NPD1369 | Phase 2 |
| 0.7118 | Intermediate Similarity | NPD242 | Approved |
| 0.7118 | Intermediate Similarity | NPD3107 | Discontinued |
| 0.7097 | Intermediate Similarity | NPD207 | Discontinued |
| 0.7093 | Intermediate Similarity | NPD2624 | Phase 2 |
| 0.7076 | Intermediate Similarity | NPD339 | Approved |
| 0.7071 | Intermediate Similarity | NPD4563 | Phase 2 |
| 0.7065 | Intermediate Similarity | NPD1692 | Approved |
| 0.7062 | Intermediate Similarity | NPD2647 | Phase 3 |
| 0.7048 | Intermediate Similarity | NPD166 | Approved |
| 0.7035 | Intermediate Similarity | NPD169 | Phase 2 |
| 0.7012 | Intermediate Similarity | NPD193 | Suspended |
| 0.6994 | Remote Similarity | NPD1732 | Phase 3 |
| 0.6994 | Remote Similarity | NPD2646 | Discontinued |
| 0.6959 | Remote Similarity | NPD231 | Clinical (unspecified phase) |
| 0.6881 | Remote Similarity | NPD8250 | Phase 2 |
| 0.6872 | Remote Similarity | NPD4459 | Clinical (unspecified phase) |
| 0.6872 | Remote Similarity | NPD4458 | Phase 2 |
| 0.6866 | Remote Similarity | NPD2903 | Clinical (unspecified phase) |
| 0.6866 | Remote Similarity | NPD2902 | Phase 2 |
| 0.6825 | Remote Similarity | NPD2152 | Clinical (unspecified phase) |
| 0.68 | Remote Similarity | NPD216 | Approved |
| 0.68 | Remote Similarity | NPD218 | Approved |
| 0.68 | Remote Similarity | NPD217 | Approved |
| 0.68 | Remote Similarity | NPD219 | Phase 3 |
| 0.68 | Remote Similarity | NPD220 | Clinical (unspecified phase) |
| 0.6791 | Remote Similarity | NPD5172 | Phase 2 |
| 0.6789 | Remote Similarity | NPD2544 | Clinical (unspecified phase) |
| 0.6784 | Remote Similarity | NPD548 | Clinical (unspecified phase) |
| 0.678 | Remote Similarity | NPD516 | Clinical (unspecified phase) |
| 0.6776 | Remote Similarity | NPD5666 | Phase 2 |
| 0.6748 | Remote Similarity | NPD4555 | Clinical (unspecified phase) |
| 0.6722 | Remote Similarity | NPD2135 | Approved |
| 0.6722 | Remote Similarity | NPD2136 | Approved |
| 0.6722 | Remote Similarity | NPD2134 | Approved |
| 0.6697 | Remote Similarity | NPD6351 | Discovery |
| 0.6651 | Remote Similarity | NPD6840 | Approved |
| 0.6651 | Remote Similarity | NPD7502 | Clinical (unspecified phase) |
| 0.6632 | Remote Similarity | NPD2127 | Suspended |
| 0.6632 | Remote Similarity | NPD2872 | Phase 2 |
| 0.6629 | Remote Similarity | NPD213 | Clinical (unspecified phase) |
| 0.6629 | Remote Similarity | NPD214 | Approved |
| 0.6617 | Remote Similarity | NPD4533 | Clinical (unspecified phase) |
| 0.661 | Remote Similarity | NPD546 | Clinical (unspecified phase) |
| 0.6538 | Remote Similarity | NPD247 | Clinical (unspecified phase) |
| 0.6529 | Remote Similarity | NPD582 | Approved |
| 0.651 | Remote Similarity | NPD7138 | Phase 2 |
| 0.6502 | Remote Similarity | NPD4612 | Discontinued |
| 0.649 | Remote Similarity | NPD5080 | Phase 2 |
| 0.6471 | Remote Similarity | NPD4171 | Clinical (unspecified phase) |
| 0.6467 | Remote Similarity | NPD9582 | Phase 3 |
| 0.6463 | Remote Similarity | NPD9632 | Phase 3 |
| 0.6458 | Remote Similarity | NPD3913 | Clinical (unspecified phase) |
| 0.6458 | Remote Similarity | NPD5684 | Clinical (unspecified phase) |
| 0.6458 | Remote Similarity | NPD5683 | Clinical (unspecified phase) |
| 0.6458 | Remote Similarity | NPD5682 | Phase 3 |
| 0.6458 | Remote Similarity | NPD6417 | Clinical (unspecified phase) |
| 0.6448 | Remote Similarity | NPD7988 | Suspended |
| 0.6442 | Remote Similarity | NPD5079 | Phase 2 |
| 0.6439 | Remote Similarity | NPD4495 | Phase 1 |
| 0.6436 | Remote Similarity | NPD4683 | Phase 3 |
| 0.6436 | Remote Similarity | NPD1915 | Phase 1 |
| 0.6436 | Remote Similarity | NPD1412 | Clinical (unspecified phase) |
| 0.6429 | Remote Similarity | NPD4239 | Clinical (unspecified phase) |
| 0.6379 | Remote Similarity | NPD1427 | Clinical (unspecified phase) |
| 0.6374 | Remote Similarity | NPD3083 | Approved |
| 0.6373 | Remote Similarity | NPD796 | Phase 2 |
| 0.6373 | Remote Similarity | NPD8410 | Clinical (unspecified phase) |
| 0.6369 | Remote Similarity | NPD252 | Clinical (unspecified phase) |
| 0.6368 | Remote Similarity | NPD4187 | Clinical (unspecified phase) |
| 0.6364 | Remote Similarity | NPD248 | Discontinued |
| 0.6359 | Remote Similarity | NPD3014 | Clinical (unspecified phase) |
| 0.6359 | Remote Similarity | NPD1777 | Approved |
| 0.6359 | Remote Similarity | NPD3013 | Phase 3 |
| 0.6359 | Remote Similarity | NPD1776 | Approved |
| 0.6354 | Remote Similarity | NPD2457 | Phase 2 |
| 0.6354 | Remote Similarity | NPD2456 | Phase 2 |
| 0.633 | Remote Similarity | NPD2928 | Phase 2 |
| 0.6327 | Remote Similarity | NPD5171 | Clinical (unspecified phase) |
| 0.6304 | Remote Similarity | NPD5925 | Phase 1 |
| 0.6294 | Remote Similarity | NPD1234 | Discontinued |
| 0.6289 | Remote Similarity | NPD2591 | Phase 2 |
| 0.6277 | Remote Similarity | NPD4089 | Clinical (unspecified phase) |
| 0.6274 | Remote Similarity | NPD534 | Phase 2 |
| 0.6274 | Remote Similarity | NPD537 | Phase 2 |
| 0.625 | Remote Similarity | NPD3593 | Approved |
| 0.625 | Remote Similarity | NPD691 | Discontinued |
| 0.6239 | Remote Similarity | NPD8375 | Approved |
| 0.6238 | Remote Similarity | NPD5584 | Clinical (unspecified phase) |
| 0.6221 | Remote Similarity | NPD549 | Approved |
| 0.6216 | Remote Similarity | NPD8409 | Suspended |
| 0.6212 | Remote Similarity | NPD4615 | Phase 2 |
| 0.6188 | Remote Similarity | NPD5665 | Clinical (unspecified phase) |
| 0.6184 | Remote Similarity | NPD8371 | Clinical (unspecified phase) |
| 0.6181 | Remote Similarity | NPD3485 | Clinical (unspecified phase) |
| 0.6173 | Remote Similarity | NPD3002 | Clinical (unspecified phase) |
| 0.6168 | Remote Similarity | NPD245 | Suspended |
| 0.6164 | Remote Similarity | NPD8373 | Clinical (unspecified phase) |
| 0.6158 | Remote Similarity | NPD2536 | Discontinued |
| 0.6146 | Remote Similarity | NPD2930 | Clinical (unspecified phase) |
| 0.6145 | Remote Similarity | NPD870 | Clinical (unspecified phase) |
| 0.6142 | Remote Similarity | NPD2631 | Clinical (unspecified phase) |
| 0.6142 | Remote Similarity | NPD2632 | Approved |
| 0.6142 | Remote Similarity | NPD2630 | Approved |
| 0.6139 | Remote Similarity | NPD3287 | Clinical (unspecified phase) |
| 0.6138 | Remote Similarity | NPD1567 | Clinical (unspecified phase) |
| 0.6124 | Remote Similarity | NPD8321 | Discontinued |
| 0.6122 | Remote Similarity | NPD6721 | Phase 1 |
| 0.6122 | Remote Similarity | NPD5757 | Discontinued |
| 0.6118 | Remote Similarity | NPD194 | Clinical (unspecified phase) |
| 0.6114 | Remote Similarity | NPD5508 | Phase 1 |
| 0.6096 | Remote Similarity | NPD5269 | Clinical (unspecified phase) |
| 0.6096 | Remote Similarity | NPD8291 | Clinical (unspecified phase) |
| 0.608 | Remote Similarity | NPD6272 | Phase 1 |
| 0.6078 | Remote Similarity | NPD4599 | Clinical (unspecified phase) |
| 0.6071 | Remote Similarity | NPD2724 | Phase 1 |
| 0.6064 | Remote Similarity | NPD1215 | Discontinued |
| 0.6041 | Remote Similarity | NPD6047 | Phase 1 |
| 0.6023 | Remote Similarity | NPD174 | Discontinued |
| 0.6022 | Remote Similarity | NPD2593 | Clinical (unspecified phase) |
| 0.6021 | Remote Similarity | NPD1599 | Approved |
| 0.6019 | Remote Similarity | NPD4872 | Clinical (unspecified phase) |
| 0.6019 | Remote Similarity | NPD3265 | Phase 1 |
| 0.6011 | Remote Similarity | NPD1333 | Phase 3 |
| 0.601 | Remote Similarity | NPD3830 | Phase 1 |
| 0.6009 | Remote Similarity | NPD7202 | Clinical (unspecified phase) |
| 0.6 | Remote Similarity | NPD6626 | Approved |
| 0.6 | Remote Similarity | NPD3521 | Phase 2 |
| 0.5991 | Remote Similarity | NPD6381 | Phase 2 |
| 0.599 | Remote Similarity | NPD4999 | Phase 3 |
| 0.599 | Remote Similarity | NPD2829 | Clinical (unspecified phase) |
| 0.599 | Remote Similarity | NPD2364 | Suspended |
| 0.599 | Remote Similarity | NPD4998 | Phase 3 |
| 0.599 | Remote Similarity | NPD2814 | Clinical (unspecified phase) |
| 0.5989 | Remote Similarity | NPD1015 | Phase 2 |
| 0.5989 | Remote Similarity | NPD1016 | Phase 2 |
| 0.5988 | Remote Similarity | NPD9726 | Discontinued |
| 0.598 | Remote Similarity | NPD3469 | Phase 3 |
| 0.598 | Remote Similarity | NPD7504 | Discontinued |
| 0.5972 | Remote Similarity | NPD6192 | Phase 3 |
| 0.5971 | Remote Similarity | NPD3831 | Approved |
| 0.5971 | Remote Similarity | NPD6307 | Clinical (unspecified phase) |
| 0.5962 | Remote Similarity | NPD5679 | Clinical (unspecified phase) |
| 0.5961 | Remote Similarity | NPD7935 | Phase 2 |
| 0.596 | Remote Similarity | NPD3378 | Clinical (unspecified phase) |
| 0.5953 | Remote Similarity | NPD4893 | Phase 3 |
| 0.5952 | Remote Similarity | NPD1367 | Phase 2 |
| 0.5952 | Remote Similarity | NPD2357 | Approved |
| 0.595 | Remote Similarity | NPD4054 | Clinical (unspecified phase) |
| 0.5947 | Remote Similarity | NPD2333 | Discontinued |
| 0.5942 | Remote Similarity | NPD7079 | Clinical (unspecified phase) |
| 0.5938 | Remote Similarity | NPD5324 | Clinical (unspecified phase) |
| 0.5938 | Remote Similarity | NPD966 | Clinical (unspecified phase) |
| 0.5935 | Remote Similarity | NPD6528 | Phase 1 |
| 0.5933 | Remote Similarity | NPD4023 | Clinical (unspecified phase) |
| 0.5926 | Remote Similarity | NPD1623 | Approved |
| 0.5911 | Remote Similarity | NPD1912 | Approved |
| 0.5907 | Remote Similarity | NPD6772 | Clinical (unspecified phase) |
| 0.5903 | Remote Similarity | NPD3849 | Clinical (unspecified phase) |
| 0.5903 | Remote Similarity | NPD2414 | Clinical (unspecified phase) |
| 0.5895 | Remote Similarity | NPD8412 | Phase 1 |
| 0.5894 | Remote Similarity | NPD6151 | Phase 2 |
| 0.5893 | Remote Similarity | NPD5627 | Approved |
| 0.5892 | Remote Similarity | NPD5358 | Clinical (unspecified phase) |
| 0.5888 | Remote Similarity | NPD2847 | Phase 2 |
| 0.5885 | Remote Similarity | NPD2993 | Clinical (unspecified phase) |
| 0.5882 | Remote Similarity | NPD1705 | Discontinued |
| 0.588 | Remote Similarity | NPD5465 | Phase 2 |
| 0.5879 | Remote Similarity | NPD706 | Phase 1 |
| 0.5879 | Remote Similarity | NPD420 | Discontinued |
| 0.5877 | Remote Similarity | NPD6992 | Phase 2 |
| 0.5876 | Remote Similarity | NPD1380 | Discovery |
| 0.5865 | Remote Similarity | NPD6268 | Phase 1 |
| 0.5865 | Remote Similarity | NPD6269 | Clinical (unspecified phase) |
| 0.5862 | Remote Similarity | NPD2445 | Approved |
| 0.5862 | Remote Similarity | NPD2446 | Approved |
| 0.5862 | Remote Similarity | NPD2362 | Approved |
| 0.586 | Remote Similarity | NPD1709 | Phase 1 |
| 0.586 | Remote Similarity | NPD4074 | Clinical (unspecified phase) |
| 0.5856 | Remote Similarity | NPD5567 | Approved |
Bioactivity similarity: Similar Natural Products in NPASSBioactivity 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.
