Molecular Weight:   | 862.2 |
Volume:   | 800.157 |
LogP:   | 2.491 |
LogD:   | 1.025 |
LogS:   | -4.638 |
# Rotatable Bonds:   | 9 |
TPSA:   | 354.28 |
# H-Bond Aceptor:   | 20 |
# H-Bond Donor:   | 14 |
# Rings:   | 8 |
# Heavy Atoms:   | 20 |
QED Drug-Likeness Score:   | 0.088 |
Synthetic Accessibility Score:   | 5.249 |
Fsp3:   | 0.286 |
Lipinski Rule-of-5:   | Rejected |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 1 |
Golden Triangle Rule:   | Rejected |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -7.032 |
MDCK Permeability:   | 2.3958959900483023e-06 |
Pgp-inhibitor:   | 0.001 |
Pgp-substrate:   | 0.093 |
Human Intestinal Absorption (HIA):   | 0.999 |
20% Bioavailability (F20%):   | 0.004 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.012 |
Plasma Protein Binding (PPB):   | 81.67037200927734% |
Volume Distribution (VD):   | 0.766 |
Pgp-substrate:   | 26.545867919921875% |
CYP1A2-inhibitor:   | 0.115 |
CYP1A2-substrate:   | 0.009 |
CYP2C19-inhibitor:   | 0.008 |
CYP2C19-substrate:   | 0.03 |
CYP2C9-inhibitor:   | 0.011 |
CYP2C9-substrate:   | 0.01 |
CYP2D6-inhibitor:   | 0.001 |
CYP2D6-substrate:   | 0.041 |
CYP3A4-inhibitor:   | 0.001 |
CYP3A4-substrate:   | 0.0 |
Clearance (CL):   | 0.86 |
Half-life (T1/2):   | 0.824 |
hERG Blockers:   | 0.063 |
Human Hepatotoxicity (H-HT):   | 0.201 |
Drug-inuced Liver Injury (DILI):   | 0.996 |
AMES Toxicity:   | 0.21 |
Rat Oral Acute Toxicity:   | 0.0 |
Maximum Recommended Daily Dose:   | 0.0 |
Skin Sensitization:   | 0.353 |
Carcinogencity:   | 0.029 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.017 |
Respiratory Toxicity:   | 0.017 |
Natural Product ID:   | NPC76112 |
Common Name*:   | Sennoside A |
IUPAC Name:   | (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid |
Synonyms:   | Sennoside A |
Standard InCHIKey:   | IPQVTOJGNYVQEO-KGFNBKMBSA-N |
Standard InCHI:   | InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1 |
SMILES:   | OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL2368547 |
PubChem CID:   |
73111 |
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 |
---|---|---|---|---|---|---|---|---|
NPO21244 | Delphinium nuttallianum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10978210] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11076555] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[11459643] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1517743] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | seed | n.a. |
PMID[17345316] |
NPO21244 | Delphinium nuttallianum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19012276] |
NPO19996 | Caulerpa peltata | Species | Caulerpaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25593390] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8277318] |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | Pt | n.a. | n.a. | Database[FooDB] |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | Stalks | n.a. | Database[FooDB] | |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26917 | Quercus rubra | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20144 | Lespedeza tomentosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO20490 | Erythrophleum ivorense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO20144 | Lespedeza tomentosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20490 | Erythrophleum ivorense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26917 | Quercus rubra | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17018 | Salvia greggii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13754 | Tanacetum coccineum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21691 | Dillenia indica | Species | Dilleniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2228 | Photinia serratifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20490 | Erythrophleum ivorense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25238 | Rheum coreanum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14800 | Oophaga granulifera | Species | Dendrobatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19512 | Gleichenia quadripartita | Species | Gleicheniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18642 | Rheum rhabarbarum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17568 | Balanophora laxiflora | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26917 | Quercus rubra | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19037 | Senecio praecox | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16572 | Rhododendron dahuricum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19232 | Anchusa azurea | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28260 | Senna alexandrina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11580 | Onobrychis arenaria | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18287 | Penicillium bilaiae | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19671 | Dipsacus azureus | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21691 | Dillenia indica | Species | Dilleniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22675 | Helichrysum chionosphaerum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20490 | Erythrophleum ivorense | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17856 | Anaphalis lactea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21112 | Chaetomium carinthiacum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15422 | Carduus tenuiflorus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18144 | Metrodorea nigra | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19395 | Nepeta granatensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11391 | Polygonum cuspidatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19996 | Caulerpa peltata | Species | Caulerpaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20144 | Lespedeza tomentosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14932.1 | Dalbergia lanceolaria subsp. paniculata | Subspecies | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10216 | Leptocereus quadricostatus | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21244 | Delphinium nuttallianum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20223 | Rosa pomifera | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28024 | Rheum palmatum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21564 | Senecio behnii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13454 | Amphorogyne spicata | Species | Amphorogynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20753 | Grangea maderaspatana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2228 | Photinia serratifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20353 | Degenia velebitica | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20881 | Rheum officinale | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20947 | Tagetes filifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14248 | Mandragora autumnalis | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20560 | Polyporus betulinus | Species | Polyporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12108 | Aizopsis selskiana | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13246 | Pinalia stricta | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19818 | Jacquemontia paniculata | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26393.1 | Petunia integrifolia subsp. inflata | Subspecies | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10359 | Chaiturus marrubiastrum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17018 | Salvia greggii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7632 | Rheum tanguticum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25238 | Rheum coreanum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20422 | Albizia myriophylla | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20625 | Delphinium virgatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16142 | Verbascum thapsiforme | Species | Scrophulariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20844 | Sphaerella rosigena | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27737 | Penicillium shearii | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21376 | Lupinus corymbosus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18867 | Stephanitis takeyai | Species | Tingidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24407 | Bipolaris heveae | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13754 | Tanacetum coccineum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19913 | Rhynchophorus ferrugineus | Species | Curculionidae | 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 |
---|---|---|---|---|---|---|---|---|
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | = | 68200.0 | nM | PMID[501161] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 51600.0 | nM | PMID[501161] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 398.1 | nM | PMID[501163] |
NPT2 | Others | Unspecified | Potency | n.a. | 33491.5 | nM | PubChem BioAssay data set | |
NPT2 | Others | Unspecified | Potency | n.a. | 119.9 | nM | PubChem BioAssay data set | |
NPT544 | Protein Family | Estrogen receptor | Homo sapiens | Control | = | 90.6 | % | PMID[501159] |
NPT544 | Protein Family | Estrogen receptor | Homo sapiens | Control | = | 108.1 | % | PMID[501159] |
NPT544 | Protein Family | Estrogen receptor | Homo sapiens | Control | = | 104.6 | % | PMID[501159] |
NPT544 | Protein Family | Estrogen receptor | Homo sapiens | Control | = | 83.5 | % | PMID[501160] |
NPT544 | Protein Family | Estrogen receptor | Homo sapiens | Control | = | 92.3 | % | PMID[501160] |
NPT544 | Protein Family | Estrogen receptor | Homo sapiens | Control | = | 97.1 | % | PMID[501160] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 122.92 | % | PMID[501162] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 111.1 | % | PMID[501162] |
NPT2 | Others | Unspecified | Potency | n.a. | 0.6 | nM | PMID[501163] | |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -10.64 | % | PMID[501164] |
NPT21772 | PROTEIN COMPLEX | GroEL/GroES | Escherichia coli | Inhibition | = | 94.0 | % | PMID[501165] |
NPT21772 | PROTEIN COMPLEX | GroEL/GroES | Escherichia coli | Inhibition | = | 97.0 | % | PMID[501165] |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 94.13 | % | PMID[501166] |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | IC50 | = | 1590.0 | nM | PMID[501166] |
NPT22753 | SINGLE PROTEIN | Replicase polyprotein 1ab | Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) | IC50 | > | 10000.0 | nM | PMID[501166] |
NPT22753 | SINGLE PROTEIN | Replicase polyprotein 1ab | Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC) | Inhibition | = | 42.0 | % | PMID[501166] |
NPT22291 | PROTEIN FAMILY | Chymotrypsin | Homo sapiens | Inhibition | = | 2.66 | % | PMID[501166] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 0.24 | % | PMID[501167] |
☑ 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 NPC76112 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 | NPC170018 |
1.0 | High Similarity | NPC66820 |
1.0 | High Similarity | NPC92403 |
0.9302 | High Similarity | NPC229817 |
0.9302 | High Similarity | NPC473686 |
0.9302 | High Similarity | NPC475220 |
0.9302 | High Similarity | NPC221140 |
0.9302 | High Similarity | NPC475352 |
0.929 | High Similarity | NPC289876 |
0.9286 | High Similarity | NPC203751 |
0.9273 | High Similarity | NPC178281 |
0.924 | High Similarity | NPC85316 |
0.924 | High Similarity | NPC197357 |
0.9186 | High Similarity | NPC293227 |
0.9186 | High Similarity | NPC473631 |
0.9186 | High Similarity | NPC475662 |
0.9186 | High Similarity | NPC473717 |
0.9181 | High Similarity | NPC58538 |
0.9176 | High Similarity | NPC102053 |
0.9162 | High Similarity | NPC63470 |
0.9152 | High Similarity | NPC101116 |
0.9152 | High Similarity | NPC146837 |
0.9152 | High Similarity | NPC278329 |
0.9152 | High Similarity | NPC212099 |
0.9133 | High Similarity | NPC292706 |
0.9133 | High Similarity | NPC224557 |
0.9118 | High Similarity | NPC307754 |
0.9118 | High Similarity | NPC470667 |
0.9118 | High Similarity | NPC223735 |
0.908 | High Similarity | NPC87583 |
0.9059 | High Similarity | NPC85368 |
0.9036 | High Similarity | NPC187934 |
0.9036 | High Similarity | NPC97637 |
0.9017 | High Similarity | NPC475161 |
0.9017 | High Similarity | NPC477860 |
0.9006 | High Similarity | NPC186800 |
0.9 | High Similarity | NPC315619 |
0.8994 | High Similarity | NPC246274 |
0.8983 | High Similarity | NPC264302 |
0.8966 | High Similarity | NPC476203 |
0.8953 | High Similarity | NPC198893 |
0.8953 | High Similarity | NPC232818 |
0.8953 | High Similarity | NPC314489 |
0.892 | High Similarity | NPC65489 |
0.8895 | High Similarity | NPC3718 |
0.8869 | High Similarity | NPC17432 |
0.8864 | High Similarity | NPC241847 |
0.8862 | High Similarity | NPC132737 |
0.8855 | High Similarity | NPC53139 |
0.8851 | High Similarity | NPC153578 |
0.8851 | High Similarity | NPC299149 |
0.8851 | High Similarity | NPC114257 |
0.8851 | High Similarity | NPC277710 |
0.8844 | High Similarity | NPC46958 |
0.8844 | High Similarity | NPC475246 |
0.8837 | High Similarity | NPC168789 |
0.8814 | High Similarity | NPC105591 |
0.8807 | High Similarity | NPC231254 |
0.8786 | High Similarity | NPC68381 |
0.878 | High Similarity | NPC474534 |
0.878 | High Similarity | NPC474533 |
0.8764 | High Similarity | NPC205721 |
0.875 | High Similarity | NPC132111 |
0.8735 | High Similarity | NPC148323 |
0.8735 | High Similarity | NPC283480 |
0.8728 | High Similarity | NPC199357 |
0.8727 | High Similarity | NPC474621 |
0.8727 | High Similarity | NPC474622 |
0.8721 | High Similarity | NPC280385 |
0.8721 | High Similarity | NPC298778 |
0.8715 | High Similarity | NPC93065 |
0.8715 | High Similarity | NPC31208 |
0.8715 | High Similarity | NPC472721 |
0.8715 | High Similarity | NPC160543 |
0.8715 | High Similarity | NPC472724 |
0.8715 | High Similarity | NPC469652 |
0.8715 | High Similarity | NPC472720 |
0.8706 | High Similarity | NPC99216 |
0.8701 | High Similarity | NPC318119 |
0.8698 | High Similarity | NPC216752 |
0.8693 | High Similarity | NPC470448 |
0.8693 | High Similarity | NPC470452 |
0.8693 | High Similarity | NPC164047 |
0.8693 | High Similarity | NPC470453 |
0.869 | High Similarity | NPC328093 |
0.8689 | High Similarity | NPC174140 |
0.8683 | High Similarity | NPC208651 |
0.8683 | High Similarity | NPC206641 |
0.8678 | High Similarity | NPC474345 |
0.8678 | High Similarity | NPC63105 |
0.8675 | High Similarity | NPC174599 |
0.8675 | High Similarity | NPC192219 |
0.8675 | High Similarity | NPC82190 |
0.8671 | High Similarity | NPC5029 |
0.8671 | High Similarity | NPC30432 |
0.8671 | High Similarity | NPC271385 |
0.8671 | High Similarity | NPC76128 |
0.8671 | High Similarity | NPC111536 |
0.8671 | High Similarity | NPC183441 |
0.8667 | High Similarity | NPC48474 |
0.8663 | High Similarity | NPC222455 |
0.8663 | High Similarity | NPC472133 |
0.8659 | High Similarity | NPC158214 |
0.8659 | High Similarity | NPC240200 |
0.8659 | High Similarity | NPC290289 |
0.8659 | High Similarity | NPC223534 |
0.8655 | High Similarity | NPC475174 |
0.8644 | High Similarity | NPC321916 |
0.8636 | High Similarity | NPC84494 |
0.8636 | High Similarity | NPC275690 |
0.8636 | High Similarity | NPC161609 |
0.8636 | High Similarity | NPC245059 |
0.8629 | High Similarity | NPC176246 |
0.8626 | High Similarity | NPC470196 |
0.8626 | High Similarity | NPC470193 |
0.8626 | High Similarity | NPC470200 |
0.8626 | High Similarity | NPC470197 |
0.8626 | High Similarity | NPC470194 |
0.8626 | High Similarity | NPC316274 |
0.8626 | High Similarity | NPC282474 |
0.8626 | High Similarity | NPC470198 |
0.8626 | High Similarity | NPC470195 |
0.8621 | High Similarity | NPC213052 |
0.8614 | High Similarity | NPC92153 |
0.8614 | High Similarity | NPC209393 |
0.8614 | High Similarity | NPC230439 |
0.8614 | High Similarity | NPC185103 |
0.8614 | High Similarity | NPC299761 |
0.8614 | High Similarity | NPC205172 |
0.8614 | High Similarity | NPC279281 |
0.8613 | High Similarity | NPC472129 |
0.8613 | High Similarity | NPC43434 |
0.8613 | High Similarity | NPC52598 |
0.8613 | High Similarity | NPC76047 |
0.8611 | High Similarity | NPC187632 |
0.8611 | High Similarity | NPC314672 |
0.8603 | High Similarity | NPC260521 |
0.8603 | High Similarity | NPC469649 |
0.8596 | High Similarity | NPC478022 |
0.8596 | High Similarity | NPC280923 |
0.8596 | High Similarity | NPC75574 |
0.8596 | High Similarity | NPC478020 |
0.8587 | High Similarity | NPC131405 |
0.8579 | High Similarity | NPC3474 |
0.8571 | High Similarity | NPC477082 |
0.8571 | High Similarity | NPC473630 |
0.8571 | High Similarity | NPC177742 |
0.8571 | High Similarity | NPC193377 |
0.8564 | High Similarity | NPC97924 |
0.8564 | High Similarity | NPC40078 |
0.8564 | High Similarity | NPC471091 |
0.8563 | High Similarity | NPC3449 |
0.8563 | High Similarity | NPC13989 |
0.8563 | High Similarity | NPC478002 |
0.8547 | High Similarity | NPC261623 |
0.8547 | High Similarity | NPC260504 |
0.8547 | High Similarity | NPC89809 |
0.8547 | High Similarity | NPC112380 |
0.8547 | High Similarity | NPC111490 |
0.8547 | High Similarity | NPC469650 |
0.8547 | High Similarity | NPC473278 |
0.8539 | High Similarity | NPC478001 |
0.8538 | High Similarity | NPC475183 |
0.8531 | High Similarity | NPC179862 |
0.8523 | High Similarity | NPC475233 |
0.8516 | High Similarity | NPC470199 |
0.8516 | High Similarity | NPC314459 |
0.8514 | High Similarity | NPC98583 |
0.8514 | High Similarity | NPC470438 |
0.8514 | High Similarity | NPC65118 |
0.8514 | High Similarity | NPC316539 |
0.8514 | High Similarity | NPC472054 |
0.8508 | High Similarity | NPC201814 |
0.8506 | High Similarity | NPC241874 |
0.85 | High Similarity | NPC179947 |
0.8497 | Intermediate Similarity | NPC249977 |
0.8492 | Intermediate Similarity | NPC167045 |
0.8492 | Intermediate Similarity | NPC114120 |
0.8488 | Intermediate Similarity | NPC472131 |
0.8488 | Intermediate Similarity | NPC472130 |
0.8483 | Intermediate Similarity | NPC469371 |
0.8483 | Intermediate Similarity | NPC8940 |
0.848 | Intermediate Similarity | NPC472876 |
0.8475 | Intermediate Similarity | NPC478000 |
0.847 | Intermediate Similarity | NPC476358 |
0.8466 | Intermediate Similarity | NPC199533 |
0.8466 | Intermediate Similarity | NPC470454 |
0.8457 | Intermediate Similarity | NPC257011 |
0.8457 | Intermediate Similarity | NPC47140 |
0.8457 | Intermediate Similarity | NPC9002 |
0.8457 | Intermediate Similarity | NPC65333 |
0.8457 | Intermediate Similarity | NPC100251 |
0.8457 | Intermediate Similarity | NPC67134 |
0.8457 | Intermediate Similarity | NPC137871 |
0.8457 | Intermediate Similarity | NPC288152 |
0.8453 | Intermediate Similarity | NPC142291 |
0.8453 | Intermediate Similarity | NPC477081 |
0.8453 | Intermediate Similarity | NPC477083 |
0.8453 | Intermediate Similarity | NPC269046 |
0.8453 | Intermediate Similarity | NPC7839 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC76112 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 |
---|---|---|---|
1.0 | High Similarity | NPD8312 | Approved |
1.0 | High Similarity | NPD8313 | Approved |
0.8708 | High Similarity | NPD7879 | Clinical (unspecified phase) |
0.8614 | High Similarity | NPD8455 | Phase 2 |
0.8596 | High Similarity | NPD8397 | Clinical (unspecified phase) |
0.8316 | Intermediate Similarity | NPD8151 | Discontinued |
0.8305 | Intermediate Similarity | NPD6559 | Discontinued |
0.8239 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8208 | Intermediate Similarity | NPD6959 | Discontinued |
0.8148 | Intermediate Similarity | NPD7435 | Discontinued |
0.814 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8105 | Intermediate Similarity | NPD7871 | Phase 2 |
0.8105 | Intermediate Similarity | NPD7870 | Phase 2 |
0.809 | Intermediate Similarity | NPD7074 | Phase 3 |
0.809 | Intermediate Similarity | NPD7472 | Approved |
0.8056 | Intermediate Similarity | NPD7808 | Phase 3 |
0.8053 | Intermediate Similarity | NPD7698 | Approved |
0.8053 | Intermediate Similarity | NPD7697 | Approved |
0.8053 | Intermediate Similarity | NPD7696 | Phase 3 |
0.8047 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.8047 | Intermediate Similarity | NPD3226 | Approved |
0.8045 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8041 | Intermediate Similarity | NPD7783 | Phase 2 |
0.8041 | Intermediate Similarity | NPD7782 | Clinical (unspecified phase) |
0.8034 | Intermediate Similarity | NPD7054 | Approved |
0.801 | Intermediate Similarity | NPD8319 | Approved |
0.801 | Intermediate Similarity | NPD8320 | Phase 1 |
0.8 | Intermediate Similarity | NPD6823 | Phase 2 |
0.8 | Intermediate Similarity | NPD7251 | Discontinued |
0.799 | Intermediate Similarity | NPD7874 | Approved |
0.799 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7989 | Intermediate Similarity | NPD6777 | Approved |
0.7989 | Intermediate Similarity | NPD6780 | Approved |
0.7989 | Intermediate Similarity | NPD6781 | Approved |
0.7989 | Intermediate Similarity | NPD6776 | Approved |
0.7989 | Intermediate Similarity | NPD6782 | Approved |
0.7989 | Intermediate Similarity | NPD6778 | Approved |
0.7989 | Intermediate Similarity | NPD6779 | Approved |
0.7979 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7978 | Intermediate Similarity | NPD8150 | Discontinued |
0.7965 | Intermediate Similarity | NPD7819 | Suspended |
0.7944 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7941 | Intermediate Similarity | NPD7458 | Discontinued |
0.7927 | Intermediate Similarity | NPD2346 | Discontinued |
0.7921 | Intermediate Similarity | NPD7473 | Discontinued |
0.7884 | Intermediate Similarity | NPD7700 | Phase 2 |
0.7884 | Intermediate Similarity | NPD7699 | Phase 2 |
0.7877 | Intermediate Similarity | NPD3818 | Discontinued |
0.7877 | Intermediate Similarity | NPD7228 | Approved |
0.7874 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7865 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7857 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7857 | Intermediate Similarity | NPD7801 | Approved |
0.7833 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7829 | Intermediate Similarity | NPD7075 | Discontinued |
0.7816 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7816 | Intermediate Similarity | NPD5402 | Approved |
0.7791 | Intermediate Similarity | NPD4380 | Phase 2 |
0.7772 | Intermediate Similarity | NPD8155 | Clinical (unspecified phase) |
0.7771 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7765 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.7765 | Intermediate Similarity | NPD6166 | Phase 2 |
0.7765 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.7753 | Intermediate Similarity | NPD6232 | Discontinued |
0.7725 | Intermediate Similarity | NPD6534 | Approved |
0.7725 | Intermediate Similarity | NPD6535 | Approved |
0.7672 | Intermediate Similarity | NPD6213 | Phase 3 |
0.7672 | Intermediate Similarity | NPD6214 | Clinical (unspecified phase) |
0.7672 | Intermediate Similarity | NPD6212 | Phase 3 |
0.7657 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.7644 | Intermediate Similarity | NPD7411 | Suspended |
0.7634 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD5403 | Approved |
0.7609 | Intermediate Similarity | NPD7240 | Approved |
0.7602 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7582 | Intermediate Similarity | NPD3751 | Discontinued |
0.7574 | Intermediate Similarity | NPD7003 | Approved |
0.7557 | Intermediate Similarity | NPD2393 | Clinical (unspecified phase) |
0.7556 | Intermediate Similarity | NPD3787 | Discontinued |
0.7545 | Intermediate Similarity | NPD5405 | Approved |
0.7545 | Intermediate Similarity | NPD5404 | Approved |
0.7545 | Intermediate Similarity | NPD5408 | Approved |
0.7545 | Intermediate Similarity | NPD5406 | Approved |
0.7528 | Intermediate Similarity | NPD3749 | Approved |
0.7514 | Intermediate Similarity | NPD7685 | Pre-registration |
0.75 | Intermediate Similarity | NPD5401 | Approved |
0.75 | Intermediate Similarity | NPD6801 | Discontinued |
0.75 | Intermediate Similarity | NPD37 | Approved |
0.75 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7486 | Intermediate Similarity | NPD6234 | Discontinued |
0.7472 | Intermediate Similarity | NPD4965 | Approved |
0.7472 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7472 | Intermediate Similarity | NPD4966 | Approved |
0.7471 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7444 | Intermediate Similarity | NPD5494 | Approved |
0.7439 | Intermediate Similarity | NPD2313 | Discontinued |
0.7412 | Intermediate Similarity | NPD6674 | Discontinued |
0.7412 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7401 | Intermediate Similarity | NPD1934 | Approved |
0.7399 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7391 | Intermediate Similarity | NPD7177 | Discontinued |
0.7381 | Intermediate Similarity | NPD2799 | Discontinued |
0.7368 | Intermediate Similarity | NPD3750 | Approved |
0.736 | Intermediate Similarity | NPD1465 | Phase 2 |
0.7356 | Intermediate Similarity | NPD6273 | Approved |
0.7341 | Intermediate Similarity | NPD7390 | Discontinued |
0.7337 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7337 | Intermediate Similarity | NPD2935 | Discontinued |
0.7308 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7308 | Intermediate Similarity | NPD8127 | Discontinued |
0.7299 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.7299 | Intermediate Similarity | NPD2533 | Approved |
0.7299 | Intermediate Similarity | NPD2534 | Approved |
0.7299 | Intermediate Similarity | NPD2532 | Approved |
0.7296 | Intermediate Similarity | NPD8285 | Discontinued |
0.7294 | Intermediate Similarity | NPD7266 | Discontinued |
0.7288 | Intermediate Similarity | NPD6599 | Discontinued |
0.7267 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7251 | Intermediate Similarity | NPD1549 | Phase 2 |
0.7251 | Intermediate Similarity | NPD8058 | Clinical (unspecified phase) |
0.7251 | Intermediate Similarity | NPD8059 | Phase 3 |
0.7236 | Intermediate Similarity | NPD7680 | Approved |
0.7222 | Intermediate Similarity | NPD3817 | Phase 2 |
0.7219 | Intermediate Similarity | NPD7097 | Phase 1 |
0.72 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7193 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.7193 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.7168 | Intermediate Similarity | NPD8166 | Discontinued |
0.7167 | Intermediate Similarity | NPD2801 | Approved |
0.7164 | Intermediate Similarity | NPD7211 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD6799 | Approved |
0.7136 | Intermediate Similarity | NPD7930 | Approved |
0.7135 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD1470 | Approved |
0.7121 | Intermediate Similarity | NPD7237 | Clinical (unspecified phase) |
0.7108 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7107 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7101 | Intermediate Similarity | NPD1933 | Approved |
0.7093 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7091 | Intermediate Similarity | NPD2798 | Approved |
0.7088 | Intermediate Similarity | NPD3882 | Suspended |
0.7079 | Intermediate Similarity | NPD1653 | Approved |
0.7076 | Intermediate Similarity | NPD3748 | Approved |
0.7052 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7045 | Intermediate Similarity | NPD1511 | Approved |
0.7045 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7044 | Intermediate Similarity | NPD7584 | Approved |
0.7041 | Intermediate Similarity | NPD4060 | Phase 1 |
0.703 | Intermediate Similarity | NPD1203 | Approved |
0.7024 | Intermediate Similarity | NPD3764 | Approved |
0.7022 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7021 | Intermediate Similarity | NPD7799 | Discontinued |
0.7017 | Intermediate Similarity | NPD6844 | Discontinued |
0.7 | Intermediate Similarity | NPD447 | Suspended |
0.6994 | Remote Similarity | NPD5763 | Approved |
0.6994 | Remote Similarity | NPD1547 | Clinical (unspecified phase) |
0.6994 | Remote Similarity | NPD5762 | Approved |
0.6994 | Remote Similarity | NPD1201 | Approved |
0.6977 | Remote Similarity | NPD1510 | Phase 2 |
0.6966 | Remote Similarity | NPD1512 | Approved |
0.6964 | Remote Similarity | NPD5952 | Clinical (unspecified phase) |
0.6957 | Remote Similarity | NPD8005 | Clinical (unspecified phase) |
0.6948 | Remote Similarity | NPD5619 | Clinical (unspecified phase) |
0.6936 | Remote Similarity | NPD6099 | Approved |
0.6936 | Remote Similarity | NPD2796 | Approved |
0.6936 | Remote Similarity | NPD2438 | Suspended |
0.6936 | Remote Similarity | NPD6100 | Approved |
0.6931 | Remote Similarity | NPD7893 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD1699 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD7985 | Registered |
0.6923 | Remote Similarity | NPD6798 | Discontinued |
0.6914 | Remote Similarity | NPD5698 | Clinical (unspecified phase) |
0.6912 | Remote Similarity | NPD7999 | Approved |
0.691 | Remote Similarity | NPD7446 | Clinical (unspecified phase) |
0.6901 | Remote Similarity | NPD1899 | Clinical (unspecified phase) |
0.6901 | Remote Similarity | NPD6355 | Discontinued |
0.6898 | Remote Similarity | NPD5711 | Approved |
0.6898 | Remote Similarity | NPD5710 | Approved |
0.6898 | Remote Similarity | NPD7229 | Phase 3 |
0.689 | Remote Similarity | NPD1091 | Approved |
0.6879 | Remote Similarity | NPD1509 | Clinical (unspecified phase) |
0.6879 | Remote Similarity | NPD7033 | Discontinued |
0.6879 | Remote Similarity | NPD4308 | Phase 3 |
0.686 | Remote Similarity | NPD1607 | Approved |
0.6845 | Remote Similarity | NPD7585 | Approved |
0.6836 | Remote Similarity | NPD6190 | Approved |
0.6826 | Remote Similarity | NPD2797 | Approved |
0.6824 | Remote Similarity | NPD4907 | Clinical (unspecified phase) |
0.6824 | Remote Similarity | NPD411 | Approved |
0.6824 | Remote Similarity | NPD3268 | Approved |
0.6823 | Remote Similarity | NPD5953 | Discontinued |
0.6806 | Remote Similarity | NPD7286 | Phase 2 |
0.68 | Remote Similarity | NPD6003 | Clinical (unspecified phase) |
0.68 | Remote Similarity | NPD6004 | Phase 3 |
0.68 | Remote Similarity | NPD6005 | Phase 3 |
0.68 | Remote Similarity | NPD2344 | Approved |
0.68 | Remote Similarity | NPD6002 | Phase 3 |
0.68 | Remote Similarity | NPD6006 | Clinical (unspecified phase) |
0.6796 | Remote Similarity | NPD7583 | Approved |
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.