Molecular Weight:   | 374.1 |
Volume:   | 366.661 |
LogP:   | 4.785 |
LogD:   | 2.767 |
LogS:   | -3.914 |
# Rotatable Bonds:   | 6 |
TPSA:   | 130.36 |
# H-Bond Aceptor:   | 8 |
# H-Bond Donor:   | 3 |
# Rings:   | 2 |
# Heavy Atoms:   | 8 |
QED Drug-Likeness Score:   | 0.423 |
Synthetic Accessibility Score:   | 2.82 |
Fsp3:   | 0.211 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.131 |
MDCK Permeability:   | 1.1761719179048669e-05 |
Pgp-inhibitor:   | 0.007 |
Pgp-substrate:   | 0.012 |
Human Intestinal Absorption (HIA):   | 0.215 |
20% Bioavailability (F20%):   | 0.018 |
30% Bioavailability (F30%):   | 0.009 |
Blood-Brain-Barrier Penetration (BBB):   | 0.01 |
Plasma Protein Binding (PPB):   | 99.50946807861328% |
Volume Distribution (VD):   | 0.432 |
Pgp-substrate:   | 1.9069141149520874% |
CYP1A2-inhibitor:   | 0.78 |
CYP1A2-substrate:   | 0.723 |
CYP2C19-inhibitor:   | 0.358 |
CYP2C19-substrate:   | 0.066 |
CYP2C9-inhibitor:   | 0.768 |
CYP2C9-substrate:   | 0.411 |
CYP2D6-inhibitor:   | 0.224 |
CYP2D6-substrate:   | 0.175 |
CYP3A4-inhibitor:   | 0.33 |
CYP3A4-substrate:   | 0.121 |
Clearance (CL):   | 7.307 |
Half-life (T1/2):   | 0.731 |
hERG Blockers:   | 0.002 |
Human Hepatotoxicity (H-HT):   | 0.01 |
Drug-inuced Liver Injury (DILI):   | 0.206 |
AMES Toxicity:   | 0.073 |
Rat Oral Acute Toxicity:   | 0.02 |
Maximum Recommended Daily Dose:   | 0.921 |
Skin Sensitization:   | 0.846 |
Carcinogencity:   | 0.024 |
Eye Corrosion:   | 0.01 |
Eye Irritation:   | 0.946 |
Respiratory Toxicity:   | 0.378 |
Natural Product ID:   | NPC149618 |
Common Name*:   | Atranorin |
IUPAC Name:   | (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate |
Synonyms:   | NSC-685591 |
Standard InCHIKey:   | YLOYKYXNDHOHHT-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3 |
SMILES:   | COC(=O)c1c(C)cc(c(c1O)C)OC(=O)c1c(C)cc(c(c1O)C=O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL173395 |
PubChem CID:   |
68066 |
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.
Organism ID | Organism Name | Taxonomy Level | Family | SuperKingdom | Isolation Part | Collection Location | Collection Time | Reference |
---|---|---|---|---|---|---|---|---|
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | flowering whole plant | n.a. | n.a. |
PMID[10425119] |
NPO10332 | Garcinia atroviridis | Species | Clusiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[11473441] |
NPO25089 | Cinchona calisaya | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11992775] |
NPO27055 | Scabiosa tschiliensis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15104490] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | root | n.a. |
PMID[15997133] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | root | n.a. |
PMID[16141313] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | callus | n.a. |
PMID[22368856] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23611151] |
NPO8625 | Rorippa indica | Species | Brassicaceae | Eukaryota | n.a. | root | n.a. |
PMID[24254774] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | roots | n.a. | n.a. |
PMID[24931277] |
NPO12221 | Acacia saligna | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25183120] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26562066] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9748375] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | root | n.a. | Database[Article] |
NPO17528 | Chelonia mydas | Species | Cheloniidae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8465 | Maesa indica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7916 | Vanilla planifolia | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25809 | Helleborus niger | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12127 | Parmelia saxatilis | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4334 | Garcinia griffithii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27055 | Scabiosa tschiliensis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8465 | Maesa indica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11322 | Acacia dealbata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12127 | Parmelia saxatilis | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8625 | Rorippa indica | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25089 | Cinchona calisaya | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4334 | Garcinia griffithii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16103 | Amana edulis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25809 | Helleborus niger | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7916 | Vanilla planifolia | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12127 | Parmelia saxatilis | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16103 | Amana edulis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23508 | Fagraea obovata | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21667 | Acacia crombei | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26733 | Hispidella hispanica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3334 | Dicranum japonicum | Species | Dicranaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25809 | Helleborus niger | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12230 | Nemuaron vieillardii | Species | Atherospermataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21407 | Mytilus trossulus | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1286 | Parmelia furfuracea | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26438 | Glycosmis macrantha | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8465 | Maesa indica | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15975 | Rollinia sylvatica | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11687 | Oldenlandia hedyotidea | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27306 | Sterculia urens | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7133 | Kniphofia uvaria | Species | Asphodelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11621 | Maesa laxiflora | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19943 | Fleischmannia hymenophylla | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5847 | Moghania faginea | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18804 | Tillandsia fasciculata | Species | Bromeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22010 | Dasyscyphus nidulus | Species | Hyaloscyphaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18807 | Coffea pseudozanguebariae | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13194 | Gentiana purpurea | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25511 | Streptomyces ghanaensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23800 | Bohadschia graeffei | Species | Holothuriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9731 | Roccella fuciformis | Species | Roccellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23845 | Sulcaria sulcata | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6552 | Astrocasia phyllanthoides | Species | Phyllanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10332 | Garcinia atroviridis | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18984 | Aster lautureanus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25089 | Cinchona calisaya | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2097 | Caloplaca percrocata | Species | Teloschistaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27055 | Scabiosa tschiliensis | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4517 | Laggera tomentosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9715 | Hypericum richeri | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11322 | Acacia dealbata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7067 | Stellera chamaejasme | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25703 | Heliophila longifolia | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9084 | Rumex confertus | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8625 | Rorippa indica | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7203 | Lindera lucida | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24013 | Chrysomela tremula | Species | Chrysomelidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2258 | Johnius belangerii | Species | Sciaenidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27586 | Vernonia echioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20660 | Rhizoctonia leguminicola | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8803 | Malus coronaria | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12221 | Acacia saligna | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4891 | Lentinellus ursinus | Species | Auriscalpiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5139 | Lepidium hyssopifolium | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18006 | Tura candida | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20304 | Astragalus pectinatus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17539 | Ajuga decumbens | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17423 | Solanum coccineum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25908 | Cladonia mitis | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13015 | Pilosella officinarum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4334 | Garcinia griffithii | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9559 | Tinospora cordifolia | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27065 | Rottlera tinctoria | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17055 | Cyclanthera pedata | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12127 | Parmelia saxatilis | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7916 | Vanilla planifolia | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18967 | Cedrela mexicana | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17528 | Chelonia mydas | Species | Cheloniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20689 | Roystonea regia | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27359 | Cucumis prophetarum | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24450 | Ocotea bucherii | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22845 | Clematis stans | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6307 | Salix lasiolepis | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24532 | Ula pilosa | Species | Pediciidae | 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].
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].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | Inhibition | = | 94.7 | % | PMID[529505] |
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | Inhibition | = | 76.9 | % | PMID[529505] |
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | IC50 | = | 61000.0 | nM | PMID[529505] |
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | IC50 | = | 62400.0 | nM | PMID[529505] |
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | IC50 | = | 36000.0 | nM | PMID[529505] |
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | IC50 | = | 44000.0 | nM | PMID[529505] |
NPT12 | Individual Protein | Human immunodeficiency virus type 1 integrase | Human immunodeficiency virus 1 | IC50 | = | 128000.0 | nM | PMID[529505] |
NPT1195 | Cell Line | PMNL | IC50 | = | 6000.0 | nM | PMID[529506] | |
NPT941 | Cell Line | HaCaT | Homo sapiens | IC50 | > | 5000.0 | nM | PMID[529507] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | IC50 | = | 63500.0 | nM | PMID[529508] |
NPT109 | Individual Protein | Cytochrome P450 3A4 | Homo sapiens | Potency | = | 12589.3 | nM | PMID[529509] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 4109.5 | nM | PMID[529509] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 5804.8 | nM | PMID[529509] |
NPT2 | Others | Unspecified | IC50 | > | 200000.0 | nM | PMID[529506] | |
NPT2 | Others | Unspecified | Activity | = | 0.0 | umol | PMID[529506] | |
NPT1 | Others | Radical scavenging activity | Activity | = | 11.46 | /M/s | PMID[529506] | |
NPT2701 | Organism | Pythium debaryanum | Pythium debaryanum | ED50 | = | 44.79 | ug ml-1 | PMID[529510] |
NPT961 | Organism | Pythium aphanidermatum | Pythium aphanidermatum | ED50 | = | 104.73 | ug ml-1 | PMID[529510] |
NPT2702 | Organism | Fusarium udum | Fusarium udum | ED50 | = | 50.32 | ug ml-1 | PMID[529510] |
NPT2703 | Organism | Rhizoctonia bataticola | Rhizoctonia bataticola | ED50 | = | 58.82 | ug ml-1 | PMID[529510] |
NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | ED50 | = | 64.63 | ug ml-1 | PMID[529510] |
NPT722 | Organism | Athelia rolfsii | Athelia rolfsii | ED50 | = | 39.7 | ug ml-1 | PMID[529510] |
NPT2701 | Organism | Pythium debaryanum | Pythium debaryanum | Inhibition | = | 56.33 | % | PMID[529510] |
NPT2701 | Organism | Pythium debaryanum | Pythium debaryanum | Inhibition | = | 78.0 | % | PMID[529510] |
NPT2701 | Organism | Pythium debaryanum | Pythium debaryanum | Inhibition | = | 89.67 | % | PMID[529510] |
NPT961 | Organism | Pythium aphanidermatum | Pythium aphanidermatum | Inhibition | = | 22.0 | % | PMID[529510] |
NPT961 | Organism | Pythium aphanidermatum | Pythium aphanidermatum | Inhibition | = | 43.0 | % | PMID[529510] |
NPT961 | Organism | Pythium aphanidermatum | Pythium aphanidermatum | Inhibition | = | 60.33 | % | PMID[529510] |
NPT2702 | Organism | Fusarium udum | Fusarium udum | Inhibition | = | 50.0 | % | PMID[529510] |
NPT2702 | Organism | Fusarium udum | Fusarium udum | Inhibition | = | 81.34 | % | PMID[529510] |
NPT2702 | Organism | Fusarium udum | Fusarium udum | Inhibition | = | 90.0 | % | PMID[529510] |
NPT2703 | Organism | Rhizoctonia bataticola | Rhizoctonia bataticola | Inhibition | = | 44.33 | % | PMID[529510] |
NPT2703 | Organism | Rhizoctonia bataticola | Rhizoctonia bataticola | Inhibition | = | 67.67 | % | PMID[529510] |
NPT2703 | Organism | Rhizoctonia bataticola | Rhizoctonia bataticola | Inhibition | = | 80.0 | % | PMID[529510] |
NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | Inhibition | = | 40.0 | % | PMID[529510] |
NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | Inhibition | = | 62.0 | % | PMID[529510] |
NPT529 | Organism | Rhizoctonia solani | Rhizoctonia solani | Inhibition | = | 81.33 | % | PMID[529510] |
NPT722 | Organism | Athelia rolfsii | Athelia rolfsii | Inhibition | = | 67.34 | % | PMID[529510] |
NPT722 | Organism | Athelia rolfsii | Athelia rolfsii | Inhibition | = | 89.67 | % | PMID[529510] |
NPT722 | Organism | Athelia rolfsii | Athelia rolfsii | Inhibition | = | 100.0 | % | PMID[529510] |
NPT776 | Organism | Spodoptera littoralis | Spodoptera littoralis | Activity | = | 52.0 | % | PMID[529511] |
NPT776 | Organism | Spodoptera littoralis | Spodoptera littoralis | Activity | = | 51.0 | % | PMID[529511] |
NPT776 | Organism | Spodoptera littoralis | Spodoptera littoralis | ED50 | > | 110.0 | uM | PMID[529511] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 122.9 | % | PMID[529512] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 109.7 | % | PMID[529512] |
NPT2 | Others | Unspecified | Potency | n.a. | 7943.3 | nM | PMID[529509] | |
NPT2 | Others | Unspecified | Potency | n.a. | 15848.9 | nM | PMID[529509] | |
NPT956 | Individual Protein | Prostaglandin E synthase | Homo sapiens | IC50 | = | 1150.0 | nM | PMID[529513] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 20000.0 | nM | PMID[529514] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | IC50 | > | 19952.62 | nM | PMID[529514] |
NPT2 | Others | Unspecified | IC50 | > | 100000.0 | nM | PMID[529515] |
☑ 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.
Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
●  The left chart: Distribution of similarity level between NPC149618 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 | NPC89625 |
0.9796 | High Similarity | NPC133856 |
0.9735 | High Similarity | NPC143050 |
0.966 | High Similarity | NPC291049 |
0.966 | High Similarity | NPC233267 |
0.9597 | High Similarity | NPC273483 |
0.9592 | High Similarity | NPC105415 |
0.9408 | High Similarity | NPC146211 |
0.9388 | High Similarity | NPC134621 |
0.9333 | High Similarity | NPC60413 |
0.9324 | High Similarity | NPC163846 |
0.9324 | High Similarity | NPC225173 |
0.9324 | High Similarity | NPC237208 |
0.932 | High Similarity | NPC66404 |
0.932 | High Similarity | NPC95123 |
0.9267 | High Similarity | NPC6923 |
0.9262 | High Similarity | NPC125801 |
0.9257 | High Similarity | NPC29577 |
0.9245 | High Similarity | NPC246716 |
0.9241 | High Similarity | NPC272485 |
0.9241 | High Similarity | NPC292788 |
0.9211 | High Similarity | NPC217447 |
0.92 | High Similarity | NPC37139 |
0.9195 | High Similarity | NPC473927 |
0.9184 | High Similarity | NPC105648 |
0.9182 | High Similarity | NPC26568 |
0.915 | High Similarity | NPC472799 |
0.9145 | High Similarity | NPC478148 |
0.9145 | High Similarity | NPC474417 |
0.9145 | High Similarity | NPC232645 |
0.9145 | High Similarity | NPC72958 |
0.9145 | High Similarity | NPC149526 |
0.9139 | High Similarity | NPC97029 |
0.9139 | High Similarity | NPC65589 |
0.9139 | High Similarity | NPC288036 |
0.9139 | High Similarity | NPC158338 |
0.9139 | High Similarity | NPC100985 |
0.9139 | High Similarity | NPC97028 |
0.9133 | High Similarity | NPC12305 |
0.913 | High Similarity | NPC181523 |
0.9125 | High Similarity | NPC20543 |
0.9125 | High Similarity | NPC1827 |
0.9125 | High Similarity | NPC239440 |
0.9125 | High Similarity | NPC10576 |
0.9116 | High Similarity | NPC37530 |
0.9116 | High Similarity | NPC220106 |
0.9097 | High Similarity | NPC263483 |
0.9085 | High Similarity | NPC154683 |
0.9085 | High Similarity | NPC87708 |
0.9085 | High Similarity | NPC40356 |
0.9079 | High Similarity | NPC307780 |
0.9079 | High Similarity | NPC158866 |
0.9079 | High Similarity | NPC119929 |
0.9079 | High Similarity | NPC150928 |
0.9079 | High Similarity | NPC309979 |
0.9074 | High Similarity | NPC139350 |
0.9073 | High Similarity | NPC7025 |
0.9073 | High Similarity | NPC27221 |
0.9073 | High Similarity | NPC256672 |
0.9067 | High Similarity | NPC267509 |
0.9057 | High Similarity | NPC20216 |
0.9054 | High Similarity | NPC250755 |
0.9051 | High Similarity | NPC156082 |
0.9048 | High Similarity | NPC165172 |
0.9048 | High Similarity | NPC99441 |
0.9026 | High Similarity | NPC210942 |
0.9026 | High Similarity | NPC169990 |
0.9007 | High Similarity | NPC7943 |
0.9007 | High Similarity | NPC123202 |
0.9007 | High Similarity | NPC22005 |
0.9 | High Similarity | NPC312789 |
0.9 | High Similarity | NPC32470 |
0.8994 | High Similarity | NPC112981 |
0.8993 | High Similarity | NPC84266 |
0.8993 | High Similarity | NPC159721 |
0.8986 | High Similarity | NPC1704 |
0.8986 | High Similarity | NPC67650 |
0.8974 | High Similarity | NPC272196 |
0.8961 | High Similarity | NPC175978 |
0.8961 | High Similarity | NPC271681 |
0.8957 | High Similarity | NPC289147 |
0.8954 | High Similarity | NPC202595 |
0.8954 | High Similarity | NPC473466 |
0.8954 | High Similarity | NPC474660 |
0.8954 | High Similarity | NPC325983 |
0.8947 | High Similarity | NPC471641 |
0.8947 | High Similarity | NPC240253 |
0.8947 | High Similarity | NPC172329 |
0.8947 | High Similarity | NPC240622 |
0.8947 | High Similarity | NPC2569 |
0.8947 | High Similarity | NPC471642 |
0.8938 | High Similarity | NPC125465 |
0.8938 | High Similarity | NPC30027 |
0.8933 | High Similarity | NPC42540 |
0.8933 | High Similarity | NPC151607 |
0.8926 | High Similarity | NPC182255 |
0.8926 | High Similarity | NPC94076 |
0.8917 | High Similarity | NPC474373 |
0.891 | High Similarity | NPC4547 |
0.8909 | High Similarity | NPC113446 |
0.8903 | High Similarity | NPC329844 |
0.8903 | High Similarity | NPC208806 |
0.8896 | High Similarity | NPC227166 |
0.8889 | High Similarity | NPC476684 |
0.8889 | High Similarity | NPC109827 |
0.8889 | High Similarity | NPC124470 |
0.8889 | High Similarity | NPC17219 |
0.8882 | High Similarity | NPC34802 |
0.8874 | High Similarity | NPC473692 |
0.8874 | High Similarity | NPC75694 |
0.8867 | High Similarity | NPC51106 |
0.8867 | High Similarity | NPC471731 |
0.8867 | High Similarity | NPC472006 |
0.8867 | High Similarity | NPC469542 |
0.8867 | High Similarity | NPC310340 |
0.8859 | High Similarity | NPC16455 |
0.8859 | High Similarity | NPC307990 |
0.8854 | High Similarity | NPC44199 |
0.8844 | High Similarity | NPC135837 |
0.8831 | High Similarity | NPC194379 |
0.8831 | High Similarity | NPC470568 |
0.8827 | High Similarity | NPC49487 |
0.8827 | High Similarity | NPC99613 |
0.8816 | High Similarity | NPC99454 |
0.8816 | High Similarity | NPC290133 |
0.8816 | High Similarity | NPC24136 |
0.8816 | High Similarity | NPC187282 |
0.8816 | High Similarity | NPC130176 |
0.8816 | High Similarity | NPC470322 |
0.8816 | High Similarity | NPC154217 |
0.8812 | High Similarity | NPC474350 |
0.8808 | High Similarity | NPC189650 |
0.88 | High Similarity | NPC474385 |
0.88 | High Similarity | NPC471733 |
0.88 | High Similarity | NPC469579 |
0.8797 | High Similarity | NPC85121 |
0.8795 | High Similarity | NPC329161 |
0.8795 | High Similarity | NPC470091 |
0.8795 | High Similarity | NPC240887 |
0.8792 | High Similarity | NPC472601 |
0.8792 | High Similarity | NPC168471 |
0.8792 | High Similarity | NPC472600 |
0.879 | High Similarity | NPC54928 |
0.879 | High Similarity | NPC180924 |
0.8782 | High Similarity | NPC214632 |
0.8782 | High Similarity | NPC135522 |
0.8782 | High Similarity | NPC475895 |
0.8776 | High Similarity | NPC158481 |
0.8774 | High Similarity | NPC209142 |
0.8774 | High Similarity | NPC312549 |
0.8774 | High Similarity | NPC470569 |
0.8774 | High Similarity | NPC258249 |
0.8773 | High Similarity | NPC298778 |
0.8773 | High Similarity | NPC477573 |
0.8773 | High Similarity | NPC477571 |
0.8773 | High Similarity | NPC477572 |
0.8766 | High Similarity | NPC329933 |
0.8766 | High Similarity | NPC10027 |
0.8766 | High Similarity | NPC473978 |
0.8766 | High Similarity | NPC65775 |
0.8765 | High Similarity | NPC76647 |
0.8758 | High Similarity | NPC142863 |
0.8758 | High Similarity | NPC245584 |
0.8758 | High Similarity | NPC137296 |
0.8758 | High Similarity | NPC289042 |
0.8758 | High Similarity | NPC118027 |
0.8758 | High Similarity | NPC56433 |
0.8758 | High Similarity | NPC190648 |
0.8758 | High Similarity | NPC8817 |
0.8758 | High Similarity | NPC126767 |
0.8758 | High Similarity | NPC312929 |
0.875 | High Similarity | NPC472034 |
0.875 | High Similarity | NPC1886 |
0.875 | High Similarity | NPC271288 |
0.875 | High Similarity | NPC196137 |
0.8742 | High Similarity | NPC36181 |
0.8742 | High Similarity | NPC186325 |
0.8742 | High Similarity | NPC471639 |
0.8742 | High Similarity | NPC47623 |
0.8742 | High Similarity | NPC471643 |
0.8742 | High Similarity | NPC470810 |
0.8742 | High Similarity | NPC243701 |
0.8734 | High Similarity | NPC96342 |
0.8734 | High Similarity | NPC212967 |
0.8734 | High Similarity | NPC246647 |
0.8734 | High Similarity | NPC164110 |
0.8734 | High Similarity | NPC201127 |
0.8733 | High Similarity | NPC275734 |
0.8733 | High Similarity | NPC472604 |
0.8733 | High Similarity | NPC475730 |
0.8733 | High Similarity | NPC472603 |
0.8733 | High Similarity | NPC472605 |
0.8727 | High Similarity | NPC474345 |
0.872 | High Similarity | NPC158226 |
0.8716 | High Similarity | NPC194579 |
0.8716 | High Similarity | NPC70380 |
0.871 | High Similarity | NPC474735 |
0.871 | High Similarity | NPC255641 |
0.871 | High Similarity | NPC475460 |
0.871 | High Similarity | NPC227122 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC149618 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 |
---|---|---|---|
0.9026 | High Similarity | NPD7819 | Suspended |
0.8874 | High Similarity | NPD2532 | Approved |
0.8874 | High Similarity | NPD2534 | Approved |
0.8874 | High Similarity | NPD2533 | Approved |
0.8725 | High Similarity | NPD970 | Clinical (unspecified phase) |
0.8688 | High Similarity | NPD6959 | Discontinued |
0.8654 | High Similarity | NPD7411 | Suspended |
0.8634 | High Similarity | NPD6232 | Discontinued |
0.8591 | High Similarity | NPD1551 | Phase 2 |
0.8526 | High Similarity | NPD3226 | Approved |
0.8506 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.85 | High Similarity | NPD7075 | Discontinued |
0.8491 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8476 | Intermediate Similarity | NPD7473 | Discontinued |
0.8428 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.8415 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.8373 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8354 | Intermediate Similarity | NPD6599 | Discontinued |
0.8323 | Intermediate Similarity | NPD7768 | Phase 2 |
0.8313 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8289 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8289 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8269 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8267 | Intermediate Similarity | NPD1607 | Approved |
0.825 | Intermediate Similarity | NPD6801 | Discontinued |
0.8247 | Intermediate Similarity | NPD3750 | Approved |
0.8235 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8225 | Intermediate Similarity | NPD6559 | Discontinued |
0.8224 | Intermediate Similarity | NPD2935 | Discontinued |
0.8205 | Intermediate Similarity | NPD6799 | Approved |
0.8182 | Intermediate Similarity | NPD5710 | Approved |
0.8182 | Intermediate Similarity | NPD5711 | Approved |
0.8182 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.8165 | Intermediate Similarity | NPD920 | Approved |
0.816 | Intermediate Similarity | NPD3749 | Approved |
0.8158 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8148 | Intermediate Similarity | NPD3817 | Phase 2 |
0.8141 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.8137 | Intermediate Similarity | NPD1934 | Approved |
0.8133 | Intermediate Similarity | NPD1240 | Approved |
0.8125 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8121 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.8105 | Intermediate Similarity | NPD2796 | Approved |
0.8098 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.8065 | Intermediate Similarity | NPD1243 | Approved |
0.8052 | Intermediate Similarity | NPD2346 | Discontinued |
0.8039 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.8038 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.8013 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.8013 | Intermediate Similarity | NPD4628 | Phase 3 |
0.8 | Intermediate Similarity | NPD919 | Approved |
0.7988 | Intermediate Similarity | NPD3882 | Suspended |
0.7975 | Intermediate Similarity | NPD2801 | Approved |
0.7975 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7975 | Intermediate Similarity | NPD7390 | Discontinued |
0.7975 | Intermediate Similarity | NPD1511 | Approved |
0.7953 | Intermediate Similarity | NPD5953 | Discontinued |
0.7949 | Intermediate Similarity | NPD2800 | Approved |
0.7939 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.7922 | Intermediate Similarity | NPD2799 | Discontinued |
0.7922 | Intermediate Similarity | NPD3748 | Approved |
0.7875 | Intermediate Similarity | NPD1512 | Approved |
0.7871 | Intermediate Similarity | NPD6100 | Approved |
0.7871 | Intermediate Similarity | NPD6099 | Approved |
0.787 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.787 | Intermediate Similarity | NPD6166 | Phase 2 |
0.787 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7867 | Intermediate Similarity | NPD6832 | Phase 2 |
0.784 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7836 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.7792 | Intermediate Similarity | NPD6651 | Approved |
0.7791 | Intermediate Similarity | NPD7074 | Phase 3 |
0.7785 | Intermediate Similarity | NPD1203 | Approved |
0.7778 | Intermediate Similarity | NPD3818 | Discontinued |
0.7756 | Intermediate Similarity | NPD5408 | Approved |
0.7756 | Intermediate Similarity | NPD5406 | Approved |
0.7756 | Intermediate Similarity | NPD5404 | Approved |
0.7756 | Intermediate Similarity | NPD5405 | Approved |
0.7738 | Intermediate Similarity | NPD5494 | Approved |
0.7733 | Intermediate Similarity | NPD7054 | Approved |
0.7733 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7716 | Intermediate Similarity | NPD5403 | Approved |
0.7711 | Intermediate Similarity | NPD5402 | Approved |
0.7709 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7702 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7697 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7688 | Intermediate Similarity | NPD7472 | Approved |
0.7673 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7657 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7647 | Intermediate Similarity | NPD411 | Approved |
0.7647 | Intermediate Similarity | NPD3268 | Approved |
0.7647 | Intermediate Similarity | NPD1699 | Clinical (unspecified phase) |
0.7647 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7644 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7614 | Intermediate Similarity | NPD8313 | Approved |
0.7614 | Intermediate Similarity | NPD8312 | Approved |
0.7613 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.76 | Intermediate Similarity | NPD7251 | Discontinued |
0.76 | Intermediate Similarity | NPD1283 | Approved |
0.7598 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7593 | Intermediate Similarity | NPD5401 | Approved |
0.759 | Intermediate Similarity | NPD37 | Approved |
0.7588 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7588 | Intermediate Similarity | NPD1247 | Approved |
0.7584 | Intermediate Similarity | NPD1608 | Approved |
0.7584 | Intermediate Similarity | NPD9717 | Approved |
0.758 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7574 | Intermediate Similarity | NPD6234 | Discontinued |
0.7572 | Intermediate Similarity | NPD7177 | Discontinued |
0.7562 | Intermediate Similarity | NPD7003 | Approved |
0.756 | Intermediate Similarity | NPD4966 | Approved |
0.756 | Intermediate Similarity | NPD4965 | Approved |
0.756 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7557 | Intermediate Similarity | NPD7808 | Phase 3 |
0.7557 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.755 | Intermediate Similarity | NPD2797 | Approved |
0.7548 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7546 | Intermediate Similarity | NPD6273 | Approved |
0.7543 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD2313 | Discontinued |
0.7532 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7517 | Intermediate Similarity | NPD422 | Phase 1 |
0.75 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD4626 | Approved |
0.75 | Intermediate Similarity | NPD230 | Phase 1 |
0.7486 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7485 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7484 | Intermediate Similarity | NPD2344 | Approved |
0.7468 | Intermediate Similarity | NPD7033 | Discontinued |
0.7436 | Intermediate Similarity | NPD2979 | Phase 3 |
0.7432 | Intermediate Similarity | NPD5691 | Approved |
0.7421 | Intermediate Similarity | NPD2438 | Suspended |
0.7421 | Intermediate Similarity | NPD4477 | Approved |
0.7421 | Intermediate Similarity | NPD4476 | Approved |
0.7419 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.741 | Intermediate Similarity | NPD7458 | Discontinued |
0.7403 | Intermediate Similarity | NPD4908 | Phase 1 |
0.74 | Intermediate Similarity | NPD1281 | Approved |
0.7399 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7396 | Intermediate Similarity | NPD4288 | Approved |
0.7396 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.7396 | Intermediate Similarity | NPD7783 | Phase 2 |
0.7394 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7389 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7389 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7389 | Intermediate Similarity | NPD447 | Suspended |
0.7383 | Intermediate Similarity | NPD17 | Approved |
0.7382 | Intermediate Similarity | NPD8151 | Discontinued |
0.7375 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7371 | Intermediate Similarity | NPD7893 | Clinical (unspecified phase) |
0.7368 | Intermediate Similarity | NPD3225 | Approved |
0.7325 | Intermediate Similarity | NPD943 | Approved |
0.7325 | Intermediate Similarity | NPD4307 | Phase 2 |
0.7321 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.732 | Intermediate Similarity | NPD3267 | Approved |
0.732 | Intermediate Similarity | NPD3266 | Approved |
0.7308 | Intermediate Similarity | NPD3764 | Approved |
0.7308 | Intermediate Similarity | NPD6410 | Clinical (unspecified phase) |
0.7303 | Intermediate Similarity | NPD4749 | Approved |
0.7302 | Intermediate Similarity | NPD7435 | Discontinued |
0.7301 | Intermediate Similarity | NPD2309 | Approved |
0.7293 | Intermediate Similarity | NPD8150 | Discontinued |
0.7285 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7285 | Intermediate Similarity | NPD1201 | Approved |
0.7273 | Intermediate Similarity | NPD7228 | Approved |
0.7267 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7267 | Intermediate Similarity | NPD1778 | Approved |
0.7258 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7248 | Intermediate Similarity | NPD9545 | Approved |
0.7234 | Intermediate Similarity | NPD6777 | Approved |
0.7234 | Intermediate Similarity | NPD6782 | Approved |
0.7234 | Intermediate Similarity | NPD6780 | Approved |
0.7234 | Intermediate Similarity | NPD6781 | Approved |
0.7234 | Intermediate Similarity | NPD6776 | Approved |
0.7234 | Intermediate Similarity | NPD6778 | Approved |
0.7234 | Intermediate Similarity | NPD6779 | Approved |
0.7213 | Intermediate Similarity | NPD4287 | Approved |
0.7212 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7208 | Intermediate Similarity | NPD1470 | Approved |
0.7208 | Intermediate Similarity | NPD1164 | Approved |
0.7205 | Intermediate Similarity | NPD2531 | Phase 2 |
0.72 | Intermediate Similarity | NPD1651 | Approved |
0.7197 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7171 | Intermediate Similarity | NPD1611 | Approved |
0.717 | Intermediate Similarity | NPD6355 | Discontinued |
0.7161 | Intermediate Similarity | NPD1019 | Discontinued |
0.7161 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7161 | Intermediate Similarity | NPD2798 | Approved |
0.7151 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7151 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7135 | Intermediate Similarity | NPD5760 | Phase 2 |
0.7135 | Intermediate Similarity | NPD5761 | Phase 2 |
0.7133 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7124 | Intermediate Similarity | NPD3972 | Approved |
0.712 | Intermediate Similarity | NPD7697 | Approved |
0.712 | Intermediate Similarity | NPD7696 | Phase 3 |
0.712 | Intermediate Similarity | NPD7698 | Approved |
0.7114 | Intermediate Similarity | NPD9493 | Approved |
0.7112 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7112 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.