| Molecular Weight: | 214.11 |
| Volume: | 225.336 |
| LogP: | 2.954 |
| LogD: | 2.461 |
| LogS: | -3.268 |
| # Rotatable Bonds: | 1 |
| TPSA: | 37.38 |
| # H-Bond Aceptor: | 3 |
| # H-Bond Donor: | 1 |
| # Rings: | 3 |
| # Heavy Atoms: | 3 |
| QED Drug-Likeness Score: | 0.778 |
| Synthetic Accessibility Score: | 2.611 |
| Fsp3: | 0.308 |
| 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: | -5.123 |
| MDCK Permeability: | 1.670824713073671e-05 |
| Pgp-inhibitor: | 0.501 |
| Pgp-substrate: | 0.966 |
| Human Intestinal Absorption (HIA): | 0.003 |
| 20% Bioavailability (F20%): | 0.779 |
| 30% Bioavailability (F30%): | 0.004 |
| Blood-Brain-Barrier Penetration (BBB): | 0.976 |
| Plasma Protein Binding (PPB): | 86.4126205444336% |
| Volume Distribution (VD): | 1.473 |
| Pgp-substrate: | 12.601180076599121% |
| CYP1A2-inhibitor: | 0.953 |
| CYP1A2-substrate: | 0.962 |
| CYP2C19-inhibitor: | 0.106 |
| CYP2C19-substrate: | 0.729 |
| CYP2C9-inhibitor: | 0.026 |
| CYP2C9-substrate: | 0.921 |
| CYP2D6-inhibitor: | 0.814 |
| CYP2D6-substrate: | 0.93 |
| CYP3A4-inhibitor: | 0.033 |
| CYP3A4-substrate: | 0.482 |
| Clearance (CL): | 8.992 |
| Half-life (T1/2): | 0.334 |
| hERG Blockers: | 0.209 |
| Human Hepatotoxicity (H-HT): | 0.46 |
| Drug-inuced Liver Injury (DILI): | 0.215 |
| AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.94 |
| Maximum Recommended Daily Dose: | 0.918 |
| Skin Sensitization: | 0.797 |
| Carcinogencity: | 0.133 |
| Eye Corrosion: | 0.113 |
| Eye Irritation: | 0.849 |
| Respiratory Toxicity: | 0.979 |
Natural Product: NPC84478| Natural Product ID: | NPC84478 |
| Common Name*: | Harmaline |
| IUPAC Name: | n.a. |
| Synonyms: | Harmaline |
| Standard InCHIKey: | RERZNCLIYCABFS-UHFFFAOYSA-N |
| Standard InCHI: | InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 |
| SMILES: | COc1ccc2c(c1)[nH]c1c2CCN=C1C |
| Synthetic Gene Cluster: | n.a. |
| ChEMBL Identifier: | CHEMBL340807 |
| PubChem CID: |
NA |
| 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 |
|---|---|---|---|---|---|---|---|---|
| NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[28128938] |
| NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6736972] |
| NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
| NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
| NPO1085 | Peganum harmala | Species | Nitrariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
| NPO1085 | Peganum harmala | Species | Nitrariaceae | 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 |
|---|---|---|---|---|---|---|---|---|
| NPT1784 | Individual Protein | Serotonin 5a (5-HT5a) receptor | Homo sapiens | Ki | > | 10000.0 | nM | PMID[569055] |
| NPT1488 | Individual Protein | Monoamine oxidase A | Rattus norvegicus | IC50 | = | 12.0 | nM | PMID[569056] |
| NPT1487 | Individual Protein | Monoamine oxidase B | Rattus norvegicus | IC50 | = | 150000.0 | nM | PMID[569056] |
| NPT3240 | Individual Protein | Cyclin-dependent kinase 5 | Homo sapiens | Inhibition | = | 7.0 | % | PMID[569057] |
| NPT1371 | Individual Protein | Cyclin-dependent kinase 2 | Homo sapiens | Inhibition | = | 10.0 | % | PMID[569057] |
| NPT1161 | Cell Line | CHO | Cricetulus griseus | Activity | = | 22.1 | % | PMID[569058] |
| NPT1161 | Cell Line | CHO | Cricetulus griseus | Activity | = | 2.3 | % | PMID[569058] |
| NPT1161 | Cell Line | CHO | Cricetulus griseus | Activity | = | 0.0 | % | PMID[569058] |
| NPT3107 | Individual Protein | Rho-associated protein kinase 2 | Homo sapiens | Activity | = | 79.0 | % | PMID[569060] |
| NPT1616 | Individual Protein | MAP kinase p38 beta | Homo sapiens | Activity | = | 92.0 | % | PMID[569060] |
| NPT1614 | Individual Protein | MAP kinase p38 delta | Homo sapiens | Activity | = | 92.0 | % | PMID[569060] |
| NPT1615 | Individual Protein | MAP kinase p38 gamma | Homo sapiens | Activity | = | 120.0 | % | PMID[569060] |
| NPT1695 | Individual Protein | Serine/threonine-protein kinase PAK 4 | Homo sapiens | Activity | = | 90.0 | % | PMID[569060] |
| NPT1696 | Individual Protein | Serine/threonine-protein kinase PAK7 | Homo sapiens | Activity | = | 84.0 | % | PMID[569060] |
| NPT1697 | Individual Protein | Serine/threonine-protein kinase PAK6 | Homo sapiens | Activity | = | 106.0 | % | PMID[569060] |
| NPT1699 | Individual Protein | 3-phosphoinositide dependent protein kinase-1 | Homo sapiens | Activity | = | 86.0 | % | PMID[569060] |
| NPT1265 | Individual Protein | Serine/threonine-protein kinase PIM1 | Homo sapiens | Activity | = | 104.0 | % | PMID[569060] |
| NPT1700 | Individual Protein | Serine/threonine-protein kinase PIM2 | Homo sapiens | Activity | = | 117.0 | % | PMID[569060] |
| NPT1701 | Individual Protein | Serine/threonine-protein kinase PIM3 | Homo sapiens | Activity | = | 90.0 | % | PMID[569060] |
| NPT1703 | Individual Protein | cAMP-dependent protein kinase alpha-catalytic subunit | Homo sapiens | Activity | = | 89.0 | % | PMID[569060] |
| NPT1430 | Individual Protein | Serine/threonine-protein kinase AKT2 | Homo sapiens | Activity | = | 105.0 | % | PMID[569060] |
| NPT182 | Individual Protein | Protein kinase C alpha | Homo sapiens | Activity | = | 90.0 | % | PMID[569060] |
| NPT3455 | Individual Protein | Protein kinase C zeta | Homo sapiens | Activity | = | 108.0 | % | PMID[569060] |
| NPT3291 | Individual Protein | Serine/threonine-protein kinase SRPK1 | Homo sapiens | Activity | = | 89.0 | % | PMID[569060] |
| NPT3106 | Individual Protein | Ribosomal protein S6 kinase alpha 1 | Homo sapiens | Activity | = | 110.0 | % | PMID[569060] |
| NPT1705 | Individual Protein | Ribosomal protein S6 kinase alpha 3 | Homo sapiens | Activity | = | 112.0 | % | PMID[569060] |
| NPT1611 | Individual Protein | Ribosomal protein S6 kinase 1 | Homo sapiens | Activity | = | 93.0 | % | PMID[569060] |
| NPT1448 | Individual Protein | Serine/threonine-protein kinase Sgk1 | Homo sapiens | Activity | = | 85.0 | % | PMID[569060] |
| NPT2626 | Individual Protein | Myosin light chain kinase, smooth muscle | Homo sapiens | Activity | = | 112.0 | % | PMID[569060] |
| NPT3813 | Individual Protein | Tyrosine-protein kinase SRC | Gallus gallus | Activity | = | 94.0 | % | PMID[569060] |
| NPT1433 | Individual Protein | Serine/threonine-protein kinase Aurora-B | Homo sapiens | Activity | = | 90.0 | % | PMID[569060] |
| NPT3206 | Individual Protein | Serine/threonine-protein kinase Aurora-C | Homo sapiens | Activity | = | 99.0 | % | PMID[569060] |
| NPT3344 | Individual Protein | BR serine/threonine-protein kinase 2 | Homo sapiens | Activity | = | 103.0 | % | PMID[569060] |
| NPT3232 | Individual Protein | CaM kinase I alpha | Homo sapiens | Activity | = | 103.0 | % | PMID[569060] |
| NPT3248 | Individual Protein | CaM-kinase kinase alpha | Homo sapiens | Activity | = | 89.0 | % | PMID[569060] |
| NPT1678 | Individual Protein | CaM-kinase kinase beta | Homo sapiens | Activity | = | 89.0 | % | PMID[569060] |
| NPT1608 | Individual Protein | Serine/threonine-protein kinase Chk1 | Homo sapiens | Activity | = | 94.0 | % | PMID[569060] |
| NPT1680 | Individual Protein | Serine/threonine-protein kinase Chk2 | Homo sapiens | Activity | = | 117.0 | % | PMID[569060] |
| NPT3266 | Individual Protein | Casein kinase I delta | Homo sapiens | Activity | = | 65.0 | % | PMID[569060] |
| NPT3113 | Individual Protein | Tyrosine-protein kinase CSK | Homo sapiens | Activity | = | 82.0 | % | PMID[569060] |
| NPT3114 | Individual Protein | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | Homo sapiens | Activity | = | 29.0 | % | PMID[569060] |
| NPT3399 | Individual Protein | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | Homo sapiens | Activity | = | 73.0 | % | PMID[569060] |
| NPT3460 | Individual Protein | Dual-specificity tyrosine-phosphorylation regulated kinase 3 | Homo sapiens | Activity | = | 49.0 | % | PMID[569060] |
| NPT1344 | Individual Protein | Serine/threonine-protein kinase EEF2K | Homo sapiens | Activity | = | 107.0 | % | PMID[569060] |
| NPT281 | Individual Protein | MAP kinase ERK1 | Homo sapiens | Activity | = | 108.0 | % | PMID[569060] |
| NPT282 | Individual Protein | MAP kinase ERK2 | Homo sapiens | Activity | = | 87.0 | % | PMID[569060] |
| NPT3363 | Individual Protein | Mitogen-activated protein kinase 15 | Homo sapiens | Activity | = | 44.0 | % | PMID[569060] |
| NPT3331 | Individual Protein | Serine/threonine-protein kinase MST2 | Homo sapiens | Activity | = | 101.0 | % | PMID[569060] |
| NPT1658 | Individual Protein | Serine/threonine-protein kinase NEK2 | Homo sapiens | Activity | = | 96.0 | % | PMID[569060] |
| NPT1657 | Individual Protein | Serine/threonine-protein kinase NEK6 | Homo sapiens | Activity | = | 94.0 | % | PMID[569060] |
| NPT3284 | Individual Protein | Serine/threonine-protein kinase NEK7 | Homo sapiens | Activity | = | 107.0 | % | PMID[569060] |
| NPT283 | Individual Protein | MAP kinase p38 alpha | Homo sapiens | Activity | = | 88.0 | % | PMID[569060] |
| NPT591 | Individual Protein | Glycogen synthase kinase-3 beta | Homo sapiens | Activity | = | 100.0 | % | PMID[569060] |
| NPT3432 | Individual Protein | Homeodomain-interacting protein kinase 2 | Homo sapiens | Activity | = | 91.0 | % | PMID[569060] |
| NPT3409 | Individual Protein | Homeodomain-interacting protein kinase 3 | Homo sapiens | Activity | = | 97.0 | % | PMID[569060] |
| NPT1426 | Individual Protein | c-Jun N-terminal kinase 1 | Homo sapiens | Activity | = | 96.0 | % | PMID[569060] |
| NPT1427 | Individual Protein | c-Jun N-terminal kinase 2 | Homo sapiens | Activity | = | 86.0 | % | PMID[569060] |
| NPT3207 | Individual Protein | c-Jun N-terminal kinase 3 | Homo sapiens | Activity | = | 89.0 | % | PMID[569060] |
| NPT3815 | Individual Protein | Tyrosine-protein kinase LCK | Mus musculus | Activity | = | 81.0 | % | PMID[569060] |
| NPT1441 | Individual Protein | MAP kinase-activated protein kinase 2 | Homo sapiens | Activity | = | 89.0 | % | PMID[569060] |
| NPT3461 | Individual Protein | MAP kinase-activated protein kinase 3 | Homo sapiens | Activity | = | 97.0 | % | PMID[569060] |
| NPT3280 | Individual Protein | Serine/threonine-protein kinase c-TAK1 | Homo sapiens | Activity | = | 110.0 | % | PMID[569060] |
| NPT3282 | Individual Protein | Maternal embryonic leucine zipper kinase | Homo sapiens | Activity | = | 95.0 | % | PMID[569060] |
| NPT491 | Individual Protein | Dual specificity mitogen-activated protein kinase kinase 1 | Homo sapiens | Activity | = | 95.0 | % | PMID[569060] |
| NPT3283 | Individual Protein | MAP kinase-interacting serine/threonine-protein kinase MNK1 | Homo sapiens | Activity | = | 80.0 | % | PMID[569060] |
| NPT3213 | Individual Protein | MAP kinase signal-integrating kinase 2 | Homo sapiens | Activity | = | 92.0 | % | PMID[569060] |
| NPT1613 | Individual Protein | Ribosomal protein S6 kinase alpha 5 | Homo sapiens | Activity | = | 94.0 | % | PMID[569060] |
| NPT3364 | Individual Protein | Protein kinase C mu | Homo sapiens | Activity | = | 108.0 | % | PMID[569060] |
| NPT1612 | Individual Protein | MAP kinase-activated protein kinase 5 | Homo sapiens | Activity | = | 74.0 | % | PMID[569060] |
| NPT3357 | Individual Protein | Protein kinase N2 | Homo sapiens | Activity | = | 85.0 | % | PMID[569060] |
| NPT483 | Individual Protein | Prelamin-A/C | Homo sapiens | Potency | = | 7079.5 | nM | PMID[569064] |
| NPT47 | Individual Protein | ATP-dependent DNA helicase Q1 | Homo sapiens | Potency | = | 14125.4 | nM | PMID[569063] |
| NPT47 | Individual Protein | ATP-dependent DNA helicase Q1 | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569064] |
| NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 25118.9 | nM | PMID[569063] |
| NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 28183.8 | nM | PMID[569063] |
| NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 31622.8 | nM | PMID[569062] |
| NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 31622.8 | nM | PMID[569064] |
| NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 25118.9 | nM | PMID[569062] |
| NPT1197 | Individual Protein | Huntingtin | Homo sapiens | Potency | = | 15848.9 | nM | PMID[569064] |
| NPT1226 | Individual Protein | Caspase-7 | Homo sapiens | Potency | = | 10000.0 | nM | PMID[569063] |
| NPT1226 | Individual Protein | Caspase-7 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[569062] |
| NPT210 | Individual Protein | Thyroid stimulating hormone receptor | Homo sapiens | Potency | = | 31622.8 | nM | PMID[569065] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | = | 6309.6 | nM | PMID[569063] |
| NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 22387.2 | nM | PMID[569063] |
| NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 17782.8 | nM | PMID[569063] |
| NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 8912.5 | nM | PMID[569066] |
| NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 22387.2 | nM | PMID[569064] |
| NPT583 | Individual Protein | Inositol monophosphatase 1 | Rattus norvegicus | Potency | = | 10000.0 | nM | PMID[569063] |
| NPT442 | Individual Protein | Ferritin light chain | Equus caballus | Potency | = | 35481.3 | nM | PMID[569064] |
| NPT150 | Individual Protein | Anthrax lethal factor | Bacillus anthracis | Potency | = | 25118.9 | nM | PMID[569065] |
| NPT56 | Individual Protein | Beta-lactamase AmpC | Escherichia coli K-12 | Potency | = | 316.2 | nM | PMID[569064] |
| NPT531 | Individual Protein | Nuclear receptor ROR-gamma | Mus musculus | Potency | = | 12589.3 | nM | PMID[569063] |
| NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 31622.8 | nM | PMID[569064] |
| NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569062] |
| NPT151 | Individual Protein | 15-hydroxyprostaglandin dehydrogenase [NAD+] | Homo sapiens | Potency | = | 31622.8 | nM | PMID[569063] |
| NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 39810.7 | nM | PMID[569065] |
| NPT277 | Individual Protein | Caspase-1 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[569062] |
| NPT277 | Individual Protein | Caspase-1 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[569063] |
| NPT501 | Individual Protein | Alpha-galactosidase A | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569062] |
| NPT524 | Individual Protein | Serine-protein kinase ATM | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569064] |
| NPT58 | Individual Protein | Bloom syndrome protein | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569063] |
| NPT110 | Individual Protein | Cytochrome P450 2D6 | Homo sapiens | Potency | = | 3981.1 | nM | PMID[569065] |
| NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 19952.6 | nM | PMID[569063] |
| NPT60 | Individual Protein | Lysosomal alpha-glucosidase | Homo sapiens | Potency | = | 22387.2 | nM | PMID[569064] |
| NPT59 | Individual Protein | DNA polymerase beta | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569064] |
| NPT443 | Individual Protein | Histone acetyltransferase GCN5 | Homo sapiens | Potency | n.a. | 22387.2 | nM | PMID[569064] |
| NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | Potency | n.a. | 89125.1 | nM | PMID[569064] |
| NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 9200.0 | nM | PMID[569064] |
| NPT3983 | Individual Protein | CAAX prenyl protease 1 | Saccharomyces cerevisiae S288c | AC50 | = | 2766.0 | nM | PMID[569064] |
| NPT47 | Individual Protein | ATP-dependent DNA helicase Q1 | Homo sapiens | Potency | n.a. | 50118.7 | nM | PMID[569063] |
| NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 22387.2 | nM | PMID[569068] |
| NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | IC50 | = | 4900.0 | nM | PMID[569073] |
| NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | Inhibition | = | 85.52 | % | PMID[569073] |
| NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | IC50 | = | 23700.0 | nM | PMID[569073] |
| NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | Inhibition | = | 65.89 | % | PMID[569073] |
| NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 3264.3 | nM | PMID[569064] |
| NPT478 | Individual Protein | Ataxin-2 | Homo sapiens | Potency | n.a. | 8912.5 | nM | PMID[569067] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 18356.4 | nM | PMID[569068] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 9200.0 | nM | PMID[569074] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 13335.9 | nM | PMID[569075] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 11885.6 | nM | PMID[569075] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 29092.9 | nM | PMID[569068] |
| NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 29092.9 | nM | PMID[569074] |
| NPT105 | Individual Protein | Muscleblind-like protein 1 | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[569064] |
| NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 25118.9 | nM | PMID[569063] |
| NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[569078] |
| NPT306 | Cell Line | PC-3 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[569078] |
| NPT515 | Cell Line | SGC-7901 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[569078] |
| NPT261 | Individual Protein | Monoamine oxidase A | Homo sapiens | IC50 | = | 32.9 | nM | PMID[569080] |
| NPT582 | Individual Protein | Monoamine oxidase B | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[569080] |
| NPT2 | Others | Unspecified | Selectivity | = | 5.0 | n.a. | PMID[569056] | |
| NPT991 | Individual Protein | Trypanothione reductase | Trypanosoma cruzi | Inhibition | = | 19.0 | % | PMID[569059] |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 119000.0 | nM | PMID[569059] |
| NPT634 | Organism | Leishmania amazonensis | Leishmania amazonensis | IC50 | = | 99000.0 | nM | PMID[569059] |
| NPT2 | Others | Unspecified | Activity | = | 84.0 | % | PMID[569060] | |
| NPT728 | Individual Protein | Serine/threonine-protein kinase AKT | Homo sapiens | Activity | = | 95.0 | % | PMID[569060] |
| NPT2 | Others | Unspecified | Activity | = | 106.0 | % | PMID[569060] | |
| NPT3814 | Protein Complex | Cyclin-dependent kinase 2/cyclin A | Homo sapiens | Activity | = | 100.0 | % | PMID[569060] |
| NPT1609 | Protein Complex | Casein kinase II | Homo sapiens | Activity | = | 87.0 | % | PMID[569060] |
| NPT981 | Individual Protein | Inhibitor of nuclear factor kappa B kinase beta subunit | Homo sapiens | Activity | = | 94.0 | % | PMID[569060] |
| NPT831 | Individual Protein | Serine/threonine-protein kinase PLK1 | Homo sapiens | Activity | = | 80.0 | % | PMID[569060] |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 130000.0 | nM | PMID[569061] |
| NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 39810.7 | nM | PMID[569062] |
| NPT197 | Protein-Protein Interaction | Menin/Histone-lysine N-methyltransferase MLL | Homo sapiens | Potency | = | 15848.9 | nM | PMID[569063] |
| NPT2 | Others | Unspecified | Potency | = | 17782.8 | nM | PMID[569063] | |
| NPT2 | Others | Unspecified | Potency | = | 12589.3 | nM | PMID[569062] | |
| NPT2 | Others | Unspecified | Potency | = | 12589.3 | nM | PMID[569063] | |
| NPT791 | Individual Protein | Cruzipain | Trypanosoma cruzi | Potency | = | 10000.0 | nM | PMID[569063] |
| NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 28183.8 | nM | PMID[569063] |
| NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 31622.8 | nM | PMID[569064] |
| NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 28183.8 | nM | PMID[569066] |
| NPT94 | Individual Protein | Aldehyde dehydrogenase 1A1 | Homo sapiens | Potency | = | 35481.3 | nM | PMID[569062] |
| NPT2 | Others | Unspecified | Potency | = | 19952.6 | nM | PMID[569063] | |
| NPT2 | Others | Unspecified | Potency | = | 25118.9 | nM | PMID[569066] | |
| NPT2 | Others | Unspecified | Potency | = | 17782.8 | nM | PMID[569062] | |
| NPT2 | Others | Unspecified | Potency | = | 35481.3 | nM | PMID[569063] | |
| NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 18526.0 | nM | PMID[569064] |
| NPT20798 | PROTEIN COMPLEX | GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 | Homo sapiens | Potency | n.a. | 1299.5 | nM | PMID[569067] |
| NPT84 | Individual Protein | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Rattus norvegicus | AC50 | = | 1236.0 | nM | PMID[569067] |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569062] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569064] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569067] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569069] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569066] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569063] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569065] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569070] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 18356.4 | nM | PMID[569071] | |
| NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 130000.0 | nM | PMID[569072] |
| NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 92.56 | % | PMID[569076] |
| NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 115.89 | % | PMID[569076] |
| NPT2 | Others | Unspecified | Potency | n.a. | 22387.2 | nM | PMID[569068] | |
| NPT2 | Others | Unspecified | Potency | n.a. | 35481.3 | nM | PMID[569074] | |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 1160.0 | nM | PMID[569077] |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 116800.0 | nM | PMID[569077] |
| NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | = | 116800.0 | nM | PMID[569077] |
| NPT633 | Organism | Leishmania donovani | Leishmania donovani | IC50 | = | 1160.0 | nM | PMID[569077] |
| NPT2 | Others | Unspecified | Potency | n.a. | 10000.0 | nM | PMID[569067] | |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[569079] |
| NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[569079] |
| NPT2 | Others | Unspecified | Ratio IC50 | < | 0.0003 | n.a. | PMID[569080] | |
| NPT1021 | Organism | Leishmania infantum | Leishmania infantum | IC50 | = | 116800.0 | nM | PMID[569081] |
☑ 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 NPC84478 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 |
|---|---|---|
| 0.9345 | High Similarity | NPC176127 |
| 0.9167 | High Similarity | NPC72980 |
| 0.9006 | High Similarity | NPC285558 |
| 0.8994 | High Similarity | NPC329747 |
| 0.8944 | High Similarity | NPC232727 |
| 0.8927 | High Similarity | NPC131017 |
| 0.8883 | High Similarity | NPC72211 |
| 0.8876 | High Similarity | NPC70259 |
| 0.8827 | High Similarity | NPC243834 |
| 0.8827 | High Similarity | NPC70956 |
| 0.882 | High Similarity | NPC205934 |
| 0.882 | High Similarity | NPC43787 |
| 0.8771 | High Similarity | NPC13880 |
| 0.8656 | High Similarity | NPC475910 |
| 0.8644 | High Similarity | NPC296527 |
| 0.8641 | High Similarity | NPC162484 |
| 0.8596 | High Similarity | NPC76748 |
| 0.8587 | High Similarity | NPC135887 |
| 0.8587 | High Similarity | NPC475085 |
| 0.8587 | High Similarity | NPC291535 |
| 0.8587 | High Similarity | NPC199277 |
| 0.8587 | High Similarity | NPC475112 |
| 0.8564 | High Similarity | NPC167860 |
| 0.8564 | High Similarity | NPC123976 |
| 0.8547 | High Similarity | NPC92111 |
| 0.8466 | Intermediate Similarity | NPC212535 |
| 0.8453 | Intermediate Similarity | NPC307963 |
| 0.8449 | Intermediate Similarity | NPC476106 |
| 0.8446 | Intermediate Similarity | NPC303658 |
| 0.8436 | Intermediate Similarity | NPC242928 |
| 0.8432 | Intermediate Similarity | NPC267423 |
| 0.8432 | Intermediate Similarity | NPC476044 |
| 0.8429 | Intermediate Similarity | NPC471080 |
| 0.8429 | Intermediate Similarity | NPC469592 |
| 0.8404 | Intermediate Similarity | NPC193777 |
| 0.8404 | Intermediate Similarity | NPC4687 |
| 0.8404 | Intermediate Similarity | NPC249583 |
| 0.8387 | Intermediate Similarity | NPC295898 |
| 0.8385 | Intermediate Similarity | NPC470549 |
| 0.8382 | Intermediate Similarity | NPC474409 |
| 0.838 | Intermediate Similarity | NPC46580 |
| 0.8378 | Intermediate Similarity | NPC121772 |
| 0.8378 | Intermediate Similarity | NPC329793 |
| 0.8378 | Intermediate Similarity | NPC176538 |
| 0.8373 | Intermediate Similarity | NPC26872 |
| 0.8371 | Intermediate Similarity | NPC94943 |
| 0.837 | Intermediate Similarity | NPC306376 |
| 0.8361 | Intermediate Similarity | NPC251090 |
| 0.8342 | Intermediate Similarity | NPC170114 |
| 0.8316 | Intermediate Similarity | NPC201697 |
| 0.8315 | Intermediate Similarity | NPC190007 |
| 0.8305 | Intermediate Similarity | NPC474798 |
| 0.8299 | Intermediate Similarity | NPC305984 |
| 0.8281 | Intermediate Similarity | NPC316981 |
| 0.8256 | Intermediate Similarity | NPC469594 |
| 0.8256 | Intermediate Similarity | NPC473041 |
| 0.8245 | Intermediate Similarity | NPC223427 |
| 0.8229 | Intermediate Similarity | NPC87413 |
| 0.8225 | Intermediate Similarity | NPC26850 |
| 0.8214 | Intermediate Similarity | NPC193267 |
| 0.8214 | Intermediate Similarity | NPC213530 |
| 0.8201 | Intermediate Similarity | NPC470930 |
| 0.8187 | Intermediate Similarity | NPC48353 |
| 0.8187 | Intermediate Similarity | NPC177404 |
| 0.8187 | Intermediate Similarity | NPC308137 |
| 0.8187 | Intermediate Similarity | NPC310211 |
| 0.8182 | Intermediate Similarity | NPC19872 |
| 0.8177 | Intermediate Similarity | NPC11464 |
| 0.8136 | Intermediate Similarity | NPC96890 |
| 0.8131 | Intermediate Similarity | NPC60621 |
| 0.8128 | Intermediate Similarity | NPC128823 |
| 0.8125 | Intermediate Similarity | NPC174758 |
| 0.8111 | Intermediate Similarity | NPC62069 |
| 0.8103 | Intermediate Similarity | NPC116238 |
| 0.81 | Intermediate Similarity | NPC21638 |
| 0.8081 | Intermediate Similarity | NPC477533 |
| 0.8069 | Intermediate Similarity | NPC194740 |
| 0.8069 | Intermediate Similarity | NPC471762 |
| 0.8065 | Intermediate Similarity | NPC242209 |
| 0.8061 | Intermediate Similarity | NPC152768 |
| 0.8061 | Intermediate Similarity | NPC148183 |
| 0.8059 | Intermediate Similarity | NPC141353 |
| 0.8053 | Intermediate Similarity | NPC245816 |
| 0.8053 | Intermediate Similarity | NPC476138 |
| 0.805 | Intermediate Similarity | NPC122436 |
| 0.804 | Intermediate Similarity | NPC477532 |
| 0.803 | Intermediate Similarity | NPC473179 |
| 0.802 | Intermediate Similarity | NPC169402 |
| 0.799 | Intermediate Similarity | NPC471304 |
| 0.7989 | Intermediate Similarity | NPC88363 |
| 0.7989 | Intermediate Similarity | NPC315957 |
| 0.798 | Intermediate Similarity | NPC247803 |
| 0.798 | Intermediate Similarity | NPC46561 |
| 0.7979 | Intermediate Similarity | NPC39679 |
| 0.7959 | Intermediate Similarity | NPC266931 |
| 0.7957 | Intermediate Similarity | NPC106937 |
| 0.795 | Intermediate Similarity | NPC310118 |
| 0.795 | Intermediate Similarity | NPC198503 |
| 0.7949 | Intermediate Similarity | NPC208284 |
| 0.794 | Intermediate Similarity | NPC208084 |
| 0.7938 | Intermediate Similarity | NPC473181 |
| 0.7938 | Intermediate Similarity | NPC469589 |
| 0.7938 | Intermediate Similarity | NPC209769 |
| 0.7931 | Intermediate Similarity | NPC473185 |
| 0.7926 | Intermediate Similarity | NPC153042 |
| 0.7914 | Intermediate Similarity | NPC276517 |
| 0.7912 | Intermediate Similarity | NPC204717 |
| 0.7908 | Intermediate Similarity | NPC94157 |
| 0.7908 | Intermediate Similarity | NPC264176 |
| 0.7902 | Intermediate Similarity | NPC475253 |
| 0.79 | Intermediate Similarity | NPC150239 |
| 0.79 | Intermediate Similarity | NPC174760 |
| 0.7897 | Intermediate Similarity | NPC199667 |
| 0.7892 | Intermediate Similarity | NPC66777 |
| 0.7887 | Intermediate Similarity | NPC476465 |
| 0.7879 | Intermediate Similarity | NPC274982 |
| 0.7876 | Intermediate Similarity | NPC300156 |
| 0.7876 | Intermediate Similarity | NPC45190 |
| 0.7869 | Intermediate Similarity | NPC314002 |
| 0.7868 | Intermediate Similarity | NPC478074 |
| 0.7857 | Intermediate Similarity | NPC220765 |
| 0.7846 | Intermediate Similarity | NPC185782 |
| 0.7846 | Intermediate Similarity | NPC174672 |
| 0.7829 | Intermediate Similarity | NPC118511 |
| 0.7826 | Intermediate Similarity | NPC204385 |
| 0.7826 | Intermediate Similarity | NPC171171 |
| 0.7821 | Intermediate Similarity | NPC312872 |
| 0.7816 | Intermediate Similarity | NPC260434 |
| 0.7807 | Intermediate Similarity | NPC99666 |
| 0.7805 | Intermediate Similarity | NPC252251 |
| 0.7801 | Intermediate Similarity | NPC11017 |
| 0.78 | Intermediate Similarity | NPC96321 |
| 0.7794 | Intermediate Similarity | NPC153467 |
| 0.7778 | Intermediate Similarity | NPC162530 |
| 0.7778 | Intermediate Similarity | NPC288943 |
| 0.7766 | Intermediate Similarity | NPC475190 |
| 0.7756 | Intermediate Similarity | NPC110151 |
| 0.7749 | Intermediate Similarity | NPC18487 |
| 0.7746 | Intermediate Similarity | NPC285469 |
| 0.7745 | Intermediate Similarity | NPC179287 |
| 0.774 | Intermediate Similarity | NPC473105 |
| 0.7735 | Intermediate Similarity | NPC283152 |
| 0.7734 | Intermediate Similarity | NPC280272 |
| 0.7729 | Intermediate Similarity | NPC477531 |
| 0.7727 | Intermediate Similarity | NPC26679 |
| 0.7725 | Intermediate Similarity | NPC326634 |
| 0.7723 | Intermediate Similarity | NPC86078 |
| 0.7708 | Intermediate Similarity | NPC249040 |
| 0.7705 | Intermediate Similarity | NPC206201 |
| 0.77 | Intermediate Similarity | NPC330009 |
| 0.77 | Intermediate Similarity | NPC3207 |
| 0.7688 | Intermediate Similarity | NPC66083 |
| 0.7681 | Intermediate Similarity | NPC209174 |
| 0.765 | Intermediate Similarity | NPC222592 |
| 0.765 | Intermediate Similarity | NPC168486 |
| 0.7647 | Intermediate Similarity | NPC128751 |
| 0.7647 | Intermediate Similarity | NPC246700 |
| 0.7644 | Intermediate Similarity | NPC267928 |
| 0.7638 | Intermediate Similarity | NPC473180 |
| 0.7637 | Intermediate Similarity | NPC184964 |
| 0.7635 | Intermediate Similarity | NPC132642 |
| 0.763 | Intermediate Similarity | NPC473183 |
| 0.763 | Intermediate Similarity | NPC184680 |
| 0.763 | Intermediate Similarity | NPC235685 |
| 0.7622 | Intermediate Similarity | NPC284678 |
| 0.7621 | Intermediate Similarity | NPC227908 |
| 0.7619 | Intermediate Similarity | NPC473184 |
| 0.7617 | Intermediate Similarity | NPC234197 |
| 0.7614 | Intermediate Similarity | NPC82548 |
| 0.7614 | Intermediate Similarity | NPC470931 |
| 0.7612 | Intermediate Similarity | NPC8022 |
| 0.7612 | Intermediate Similarity | NPC470799 |
| 0.7606 | Intermediate Similarity | NPC469497 |
| 0.7606 | Intermediate Similarity | NPC106833 |
| 0.7602 | Intermediate Similarity | NPC472111 |
| 0.76 | Intermediate Similarity | NPC476287 |
| 0.76 | Intermediate Similarity | NPC39500 |
| 0.7594 | Intermediate Similarity | NPC470785 |
| 0.7594 | Intermediate Similarity | NPC470784 |
| 0.7594 | Intermediate Similarity | NPC101350 |
| 0.759 | Intermediate Similarity | NPC134848 |
| 0.7588 | Intermediate Similarity | NPC187501 |
| 0.7585 | Intermediate Similarity | NPC157931 |
| 0.7582 | Intermediate Similarity | NPC224764 |
| 0.7581 | Intermediate Similarity | NPC42591 |
| 0.7581 | Intermediate Similarity | NPC473189 |
| 0.7579 | Intermediate Similarity | NPC279401 |
| 0.7579 | Intermediate Similarity | NPC79293 |
| 0.7571 | Intermediate Similarity | NPC16667 |
| 0.7571 | Intermediate Similarity | NPC473182 |
| 0.7569 | Intermediate Similarity | NPC34508 |
| 0.7565 | Intermediate Similarity | NPC287437 |
| 0.7563 | Intermediate Similarity | NPC321428 |
| 0.755 | Intermediate Similarity | NPC294620 |
| 0.7546 | Intermediate Similarity | NPC22079 |
| 0.7526 | Intermediate Similarity | NPC324149 |
| 0.7525 | Intermediate Similarity | NPC183407 |
| 0.7525 | Intermediate Similarity | NPC86834 |
| 0.7525 | Intermediate Similarity | NPC210828 |
| 0.7514 | Intermediate Similarity | NPC131718 |
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 NPC84478 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 |
|---|---|---|---|
| 0.8764 | High Similarity | NPD1304 | Clinical (unspecified phase) |
| 0.8656 | High Similarity | NPD5658 | Approved |
| 0.8453 | Intermediate Similarity | NPD1038 | Approved |
| 0.8449 | Intermediate Similarity | NPD3003 | Approved |
| 0.8424 | Intermediate Similarity | NPD1768 | Approved |
| 0.8424 | Intermediate Similarity | NPD4118 | Clinical (unspecified phase) |
| 0.8306 | Intermediate Similarity | NPD3324 | Clinical (unspecified phase) |
| 0.8115 | Intermediate Similarity | NPD1392 | Approved |
| 0.8103 | Intermediate Similarity | NPD5903 | Approved |
| 0.8103 | Intermediate Similarity | NPD5902 | Approved |
| 0.801 | Intermediate Similarity | NPD4795 | Phase 2 |
| 0.7989 | Intermediate Similarity | NPD1739 | Approved |
| 0.7989 | Intermediate Similarity | NPD1740 | Approved |
| 0.7969 | Intermediate Similarity | NPD8403 | Phase 1 |
| 0.7957 | Intermediate Similarity | NPD802 | Phase 2 |
| 0.7937 | Intermediate Similarity | NPD3825 | Phase 3 |
| 0.7914 | Intermediate Similarity | NPD6861 | Clinical (unspecified phase) |
| 0.7914 | Intermediate Similarity | NPD4418 | Discontinued |
| 0.7887 | Intermediate Similarity | NPD2189 | Approved |
| 0.7887 | Intermediate Similarity | NPD2187 | Approved |
| 0.78 | Intermediate Similarity | NPD5632 | Approved |
| 0.78 | Intermediate Similarity | NPD6985 | Discontinued |
| 0.7789 | Intermediate Similarity | NPD5612 | Discontinued |
| 0.7766 | Intermediate Similarity | NPD5575 | Clinical (unspecified phase) |
| 0.7761 | Intermediate Similarity | NPD7194 | Discontinued |
| 0.7753 | Intermediate Similarity | NPD1326 | Approved |
| 0.7753 | Intermediate Similarity | NPD1325 | Approved |
| 0.773 | Intermediate Similarity | NPD5256 | Discontinued |
| 0.7723 | Intermediate Similarity | NPD6242 | Discontinued |
| 0.7705 | Intermediate Similarity | NPD4204 | Approved |
| 0.7705 | Intermediate Similarity | NPD4203 | Approved |
| 0.7692 | Intermediate Similarity | NPD3920 | Phase 2 |
| 0.7677 | Intermediate Similarity | NPD5067 | Phase 2 |
| 0.7677 | Intermediate Similarity | NPD5066 | Phase 2 |
| 0.7674 | Intermediate Similarity | NPD814 | Clinical (unspecified phase) |
| 0.766 | Intermediate Similarity | NPD5912 | Clinical (unspecified phase) |
| 0.766 | Intermediate Similarity | NPD5913 | Phase 3 |
| 0.7656 | Intermediate Similarity | NPD7558 | Phase 2 |
| 0.7653 | Intermediate Similarity | NPD7452 | Approved |
| 0.7653 | Intermediate Similarity | NPD7222 | Phase 2 |
| 0.7653 | Intermediate Similarity | NPD7453 | Approved |
| 0.7644 | Intermediate Similarity | NPD7948 | Phase 1 |
| 0.7632 | Intermediate Similarity | NPD3810 | Clinical (unspecified phase) |
| 0.76 | Intermediate Similarity | NPD1322 | Clinical (unspecified phase) |
| 0.7581 | Intermediate Similarity | NPD6344 | Clinical (unspecified phase) |
| 0.7577 | Intermediate Similarity | NPD4511 | Phase 1 |
| 0.7565 | Intermediate Similarity | NPD3814 | Phase 1 |
| 0.7488 | Intermediate Similarity | NPD7823 | Clinical (unspecified phase) |
| 0.7485 | Intermediate Similarity | NPD1305 | Clinical (unspecified phase) |
| 0.7463 | Intermediate Similarity | NPD5930 | Phase 3 |
| 0.7462 | Intermediate Similarity | NPD3397 | Phase 2 |
| 0.7459 | Intermediate Similarity | NPD4724 | Clinical (unspecified phase) |
| 0.7448 | Intermediate Similarity | NPD6491 | Clinical (unspecified phase) |
| 0.7441 | Intermediate Similarity | NPD4885 | Approved |
| 0.7435 | Intermediate Similarity | NPD3924 | Approved |
| 0.7435 | Intermediate Similarity | NPD3923 | Approved |
| 0.7435 | Intermediate Similarity | NPD3922 | Approved |
| 0.7435 | Intermediate Similarity | NPD3921 | Approved |
| 0.7418 | Intermediate Similarity | NPD1078 | Clinical (unspecified phase) |
| 0.7413 | Intermediate Similarity | NPD4502 | Phase 2 |
| 0.7403 | Intermediate Similarity | NPD6872 | Clinical (unspecified phase) |
| 0.7395 | Intermediate Similarity | NPD2921 | Clinical (unspecified phase) |
| 0.7379 | Intermediate Similarity | NPD5070 | Clinical (unspecified phase) |
| 0.736 | Intermediate Similarity | NPD5669 | Clinical (unspecified phase) |
| 0.7358 | Intermediate Similarity | NPD6251 | Discontinued |
| 0.7358 | Intermediate Similarity | NPD6590 | Discontinued |
| 0.734 | Intermediate Similarity | NPD5083 | Clinical (unspecified phase) |
| 0.7337 | Intermediate Similarity | NPD6150 | Discontinued |
| 0.7333 | Intermediate Similarity | NPD3084 | Phase 3 |
| 0.7326 | Intermediate Similarity | NPD3386 | Phase 2 |
| 0.7316 | Intermediate Similarity | NPD2749 | Discontinued |
| 0.7314 | Intermediate Similarity | NPD3833 | Phase 3 |
| 0.7314 | Intermediate Similarity | NPD3835 | Phase 3 |
| 0.731 | Intermediate Similarity | NPD1592 | Phase 3 |
| 0.7308 | Intermediate Similarity | NPD6824 | Clinical (unspecified phase) |
| 0.7308 | Intermediate Similarity | NPD6160 | Clinical (unspecified phase) |
| 0.7304 | Intermediate Similarity | NPD6140 | Clinical (unspecified phase) |
| 0.7296 | Intermediate Similarity | NPD4548 | Discontinued |
| 0.7291 | Intermediate Similarity | NPD3815 | Phase 1 |
| 0.7291 | Intermediate Similarity | NPD3816 | Phase 1 |
| 0.7282 | Intermediate Similarity | NPD6769 | Clinical (unspecified phase) |
| 0.7259 | Intermediate Similarity | NPD484 | Approved |
| 0.7258 | Intermediate Similarity | NPD3504 | Approved |
| 0.7258 | Intermediate Similarity | NPD3503 | Approved |
| 0.7254 | Intermediate Similarity | NPD6569 | Phase 2 |
| 0.7251 | Intermediate Similarity | NPD3259 | Approved |
| 0.725 | Intermediate Similarity | NPD5530 | Phase 1 |
| 0.7241 | Intermediate Similarity | NPD6220 | Phase 3 |
| 0.7234 | Intermediate Similarity | NPD7414 | Clinical (unspecified phase) |
| 0.7231 | Intermediate Similarity | NPD5512 | Phase 3 |
| 0.7231 | Intermediate Similarity | NPD6550 | Discontinued |
| 0.7225 | Intermediate Similarity | NPD2383 | Phase 1 |
| 0.722 | Intermediate Similarity | NPD5417 | Clinical (unspecified phase) |
| 0.7217 | Intermediate Similarity | NPD5559 | Phase 2 |
| 0.7211 | Intermediate Similarity | NPD4889 | Approved |
| 0.7208 | Intermediate Similarity | NPD2177 | Approved |
| 0.7208 | Intermediate Similarity | NPD2175 | Phase 3 |
| 0.7208 | Intermediate Similarity | NPD2176 | Approved |
| 0.7194 | Intermediate Similarity | NPD5003 | Discontinued |
| 0.7186 | Intermediate Similarity | NPD6208 | Discontinued |
| 0.7183 | Intermediate Similarity | NPD4952 | Phase 3 |
| 0.7178 | Intermediate Similarity | NPD2916 | Discontinued |
| 0.7163 | Intermediate Similarity | NPD6494 | Phase 2 |
| 0.7163 | Intermediate Similarity | NPD3402 | Phase 1 |
| 0.7151 | Intermediate Similarity | NPD5065 | Approved |
| 0.715 | Intermediate Similarity | NPD4499 | Approved |
| 0.715 | Intermediate Similarity | NPD6324 | Phase 1 |
| 0.715 | Intermediate Similarity | NPD6991 | Approved |
| 0.7143 | Intermediate Similarity | NPD3037 | Phase 1 |
| 0.7143 | Intermediate Similarity | NPD1954 | Phase 1 |
| 0.7143 | Intermediate Similarity | NPD5140 | Approved |
| 0.7143 | Intermediate Similarity | NPD5138 | Approved |
| 0.713 | Intermediate Similarity | NPD5482 | Discontinued |
| 0.713 | Intermediate Similarity | NPD6244 | Phase 3 |
| 0.713 | Intermediate Similarity | NPD6243 | Phase 3 |
| 0.7128 | Intermediate Similarity | NPD1620 | Clinical (unspecified phase) |
| 0.7122 | Intermediate Similarity | NPD6202 | Discontinued |
| 0.7121 | Intermediate Similarity | NPD8396 | Approved |
| 0.7121 | Intermediate Similarity | NPD8395 | Approved |
| 0.7119 | Intermediate Similarity | NPD4463 | Approved |
| 0.7119 | Intermediate Similarity | NPD4462 | Approved |
| 0.7112 | Intermediate Similarity | NPD4354 | Approved |
| 0.7104 | Intermediate Similarity | NPD6230 | Discontinued |
| 0.7103 | Intermediate Similarity | NPD8512 | Phase 3 |
| 0.7092 | Intermediate Similarity | NPD3395 | Approved |
| 0.7092 | Intermediate Similarity | NPD3396 | Approved |
| 0.7088 | Intermediate Similarity | NPD972 | Clinical (unspecified phase) |
| 0.7088 | Intermediate Similarity | NPD1684 | Approved |
| 0.7088 | Intermediate Similarity | NPD1685 | Approved |
| 0.7085 | Intermediate Similarity | NPD4501 | Approved |
| 0.7085 | Intermediate Similarity | NPD4500 | Approved |
| 0.7083 | Intermediate Similarity | NPD4373 | Phase 2 |
| 0.7075 | Intermediate Similarity | NPD7719 | Discontinued |
| 0.7074 | Intermediate Similarity | NPD4072 | Approved |
| 0.7074 | Intermediate Similarity | NPD4071 | Approved |
| 0.7073 | Intermediate Similarity | NPD3570 | Phase 2 |
| 0.7067 | Intermediate Similarity | NPD5164 | Discontinued |
| 0.7062 | Intermediate Similarity | NPD2565 | Phase 2 |
| 0.7062 | Intermediate Similarity | NPD2564 | Approved |
| 0.7061 | Intermediate Similarity | NPD7956 | Approved |
| 0.7061 | Intermediate Similarity | NPD7955 | Approved |
| 0.7059 | Intermediate Similarity | NPD2125 | Clinical (unspecified phase) |
| 0.7056 | Intermediate Similarity | NPD3477 | Phase 2 |
| 0.7056 | Intermediate Similarity | NPD774 | Phase 3 |
| 0.7056 | Intermediate Similarity | NPD3478 | Clinical (unspecified phase) |
| 0.7053 | Intermediate Similarity | NPD5293 | Phase 2 |
| 0.7051 | Intermediate Similarity | NPD6964 | Approved |
| 0.7051 | Intermediate Similarity | NPD6963 | Approved |
| 0.7048 | Intermediate Similarity | NPD7678 | Clinical (unspecified phase) |
| 0.7047 | Intermediate Similarity | NPD1034 | Phase 3 |
| 0.7047 | Intermediate Similarity | NPD1033 | Clinical (unspecified phase) |
| 0.7043 | Intermediate Similarity | NPD5680 | Clinical (unspecified phase) |
| 0.7037 | Intermediate Similarity | NPD7479 | Phase 2 |
| 0.7033 | Intermediate Similarity | NPD9705 | Discontinued |
| 0.7033 | Intermediate Similarity | NPD8405 | Clinical (unspecified phase) |
| 0.7033 | Intermediate Similarity | NPD112 | Approved |
| 0.703 | Intermediate Similarity | NPD4033 | Approved |
| 0.703 | Intermediate Similarity | NPD4038 | Approved |
| 0.703 | Intermediate Similarity | NPD4122 | Approved |
| 0.703 | Intermediate Similarity | NPD4039 | Approved |
| 0.703 | Intermediate Similarity | NPD4034 | Approved |
| 0.703 | Intermediate Similarity | NPD4037 | Approved |
| 0.703 | Intermediate Similarity | NPD4036 | Approved |
| 0.703 | Intermediate Similarity | NPD4035 | Approved |
| 0.703 | Intermediate Similarity | NPD31 | Approved |
| 0.703 | Intermediate Similarity | NPD32 | Approved |
| 0.7027 | Intermediate Similarity | NPD5483 | Clinical (unspecified phase) |
| 0.7026 | Intermediate Similarity | NPD2334 | Discontinued |
| 0.702 | Intermediate Similarity | NPD2952 | Discontinued |
| 0.702 | Intermediate Similarity | NPD6988 | Phase 1 |
| 0.7016 | Intermediate Similarity | NPD5596 | Phase 2 |
| 0.7014 | Intermediate Similarity | NPD6473 | Phase 1 |
| 0.7014 | Intermediate Similarity | NPD4439 | Discontinued |
| 0.7011 | Intermediate Similarity | NPD3834 | Clinical (unspecified phase) |
| 0.701 | Intermediate Similarity | NPD4021 | Phase 2 |
| 0.701 | Intermediate Similarity | NPD7671 | Approved |
| 0.701 | Intermediate Similarity | NPD7672 | Approved |
| 0.7 | Intermediate Similarity | NPD7025 | Clinical (unspecified phase) |
| 0.7 | Intermediate Similarity | NPD3763 | Approved |
| 0.7 | Intermediate Similarity | NPD3875 | Discontinued |
| 0.6995 | Remote Similarity | NPD4862 | Clinical (unspecified phase) |
| 0.6995 | Remote Similarity | NPD4305 | Clinical (unspecified phase) |
| 0.6995 | Remote Similarity | NPD2917 | Approved |
| 0.6995 | Remote Similarity | NPD6246 | Approved |
| 0.6991 | Remote Similarity | NPD6962 | Phase 2 |
| 0.699 | Remote Similarity | NPD6567 | Clinical (unspecified phase) |
| 0.6989 | Remote Similarity | NPD4184 | Clinical (unspecified phase) |
| 0.6986 | Remote Similarity | NPD3440 | Clinical (unspecified phase) |
| 0.6984 | Remote Similarity | NPD6159 | Phase 2 |
| 0.6983 | Remote Similarity | NPD6476 | Clinical (unspecified phase) |
| 0.6983 | Remote Similarity | NPD6158 | Phase 2 |
| 0.6981 | Remote Similarity | NPD7221 | Approved |
| 0.6981 | Remote Similarity | NPD7219 | Approved |
| 0.6977 | Remote Similarity | NPD7710 | Clinical (unspecified phase) |
| 0.6976 | Remote Similarity | NPD4437 | Phase 3 |
| 0.6974 | Remote Similarity | NPD2410 | Phase 2 |
| 0.6971 | Remote Similarity | NPD3257 | Approved |
| 0.6968 | Remote Similarity | NPD1923 | Clinical (unspecified phase) |
| 0.6968 | Remote Similarity | NPD6790 | Phase 1 |
| 0.6966 | Remote Similarity | NPD8364 | 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.
