Molecular Weight:   | 434.12 |
Volume:   | 412.913 |
LogP:   | 2.619 |
LogD:   | 2.293 |
LogS:   | -4.529 |
# Rotatable Bonds:   | 7 |
TPSA:   | 126.05 |
# H-Bond Aceptor:   | 10 |
# H-Bond Donor:   | 2 |
# Rings:   | 3 |
# Heavy Atoms:   | 10 |
QED Drug-Likeness Score:   | 0.573 |
Synthetic Accessibility Score:   | 2.7 |
Fsp3:   | 0.286 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.833 |
MDCK Permeability:   | 2.2521471692016348e-05 |
Pgp-inhibitor:   | 1.0 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.038 |
20% Bioavailability (F20%):   | 0.001 |
30% Bioavailability (F30%):   | 0.001 |
Blood-Brain-Barrier Penetration (BBB):   | 0.003 |
Plasma Protein Binding (PPB):   | 69.4279556274414% |
Volume Distribution (VD):   | 0.949 |
Pgp-substrate:   | 49.75442123413086% |
CYP1A2-inhibitor:   | 0.149 |
CYP1A2-substrate:   | 0.991 |
CYP2C19-inhibitor:   | 0.058 |
CYP2C19-substrate:   | 0.86 |
CYP2C9-inhibitor:   | 0.462 |
CYP2C9-substrate:   | 0.807 |
CYP2D6-inhibitor:   | 0.002 |
CYP2D6-substrate:   | 0.548 |
CYP3A4-inhibitor:   | 0.285 |
CYP3A4-substrate:   | 0.621 |
Clearance (CL):   | 3.484 |
Half-life (T1/2):   | 0.783 |
hERG Blockers:   | 0.388 |
Human Hepatotoxicity (H-HT):   | 0.076 |
Drug-inuced Liver Injury (DILI):   | 0.968 |
AMES Toxicity:   | 0.106 |
Rat Oral Acute Toxicity:   | 0.25 |
Maximum Recommended Daily Dose:   | 0.03 |
Skin Sensitization:   | 0.509 |
Carcinogencity:   | 0.034 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.384 |
Respiratory Toxicity:   | 0.106 |
Natural Product ID:   | NPC7973 |
Common Name*:   | 5,7-Dihydroxy-3,6,8-Trimethoxy-2-(3,4,5-Trimethoxyphenyl)Chromen-4-One |
IUPAC Name:   | 5,7-dihydroxy-3,6,8-trimethoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one |
Synonyms:   | |
Standard InCHIKey:   | QXRNWRWFNALYGH-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C21H22O10/c1-25-10-7-9(8-11(26-2)17(10)27-3)16-20(29-5)14(23)12-13(22)19(28-4)15(24)21(30-6)18(12)31-16/h7-8,22,24H,1-6H3 |
SMILES:   | COc1cc(cc(c1OC)OC)c1c(c(=O)c2c(c(c(c(c2o1)OC)O)OC)O)OC |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL77385 |
PubChem CID:   |
5386963 |
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 |
---|---|---|---|---|---|---|---|---|
NPO24630 | Sophora exigua | Species | Fabaceae | Eukaryota | n.a. | root | n.a. | DOI[10.1016/0031-9422(92)80056-K] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | at a depth of 14 m near the island of Ambon (Seram Seilale), Indonesia | 1997-AUG |
PMID[10514317] |
NPO24630 | Sophora exigua | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10839220] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12357398] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12483566] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14677933] |
NPO25324 | Phorbas amaranthus | Species | Hymedesmiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15104518] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15497948] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15921417] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16209910] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16499339] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16872138] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16904330] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17125234] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17827664] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19246197] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | Ginkgo biloba | n.a. | n.a. |
PMID[19246197] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[19327990] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19427327] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20225834] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20814854] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | stem | n.a. |
PMID[20942442] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | flower | n.a. |
PMID[20942442] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[20942442] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | isolated from the leaves of Viguiera robusta | n.a. | n.a. |
PMID[21548578] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21548578] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | mycelium | n.a. |
PMID[21548578] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21640594] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21854043] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22112725] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | Stems | n.a. | n.a. |
PMID[22372931] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22593034] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23072467] |
NPO26819 | Xanthium pungens | Species | Asteraceae | Eukaryota | burrs | n.a. | n.a. |
PMID[2380717] |
NPO26819 | Xanthium pungens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2380717] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[24798144] |
NPO24324 | Halobacterium salinarum | Species | Halobacteriaceae | Archaea | n.a. | n.a. | n.a. |
PMID[24823651] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | Okinawan | n.a. |
PMID[26083682] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | Xichang of Sichuan Province, China | n.a. |
PMID[26125976] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26343828] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[26523463] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | leaf | n.a. |
PMID[27482860] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | stem | n.a. |
PMID[27482860] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | root | n.a. |
PMID[27482860] |
NPO8912 | Daphne giraldii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27627130] |
NPO8912 | Daphne giraldii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28371676] |
NPO24447 | Thalictrum cultratum | Species | Ranunculaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29131616] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[33118348] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3655803] |
NPO26889 | Chaetomium subaffine | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[436014] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[5066072] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7116505] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | papua new guinean | n.a. |
PMID[9784179] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[CiteXplore Id] |
NPO26889 | Chaetomium subaffine | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[CiteXplore Id] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO26744 | Heliotropium eichwaldii | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25520 | Uncaria laevigata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26049 | Salvia digitaloides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26457 | Alpinia allughas | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25520 | Uncaria laevigata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26001 | Carlina acaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26744 | Heliotropium eichwaldii | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21594 | Sporobolus cynosuroides | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24447 | Thalictrum cultratum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26677 | Garcinia pseudoguttifera | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26049 | Salvia digitaloides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[Title] |
NPO20052 | Flemingia chappar | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23684 | Narcissus obesus | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25324 | Phorbas amaranthus | Species | Hymedesmiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24171 | Chaetomium globosum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26709 | Phyllanthus discoideus | Species | Leiothrichidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8912 | Daphne giraldii | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26677 | Garcinia pseudoguttifera | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18359 | Canella winterana | Species | Canellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24324 | Halobacterium salinarum | Species | Halobacteriaceae | Archaea | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25520 | Uncaria laevigata | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26819 | Xanthium pungens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26853 | Baccharis magellanica | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25093 | Ericameria diffusa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22785 | Nicotiana debneyi | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26645 | Beilschmiedia volckii | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24736 | Acacia pycnantha | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21702 | Decachaeta thieleana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25583 | Beta vulgaris | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26848 | Ligularia lamarum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26525 | Eriostemon thryptomenoides | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23546 | Clausena lansium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26744 | Heliotropium eichwaldii | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25910 | Trichoderma polysporum | Species | Hypocreaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28927 | Gutierrezia microcephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25772 | Lippia mexicana | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26975 | Aloe vulgaris | Species | Asphodelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25643 | Streptomyces chattanoogensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21594 | Sporobolus cynosuroides | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11199 | Agelas nakamurai | Species | Agelasidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24630 | Sophora exigua | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24447 | Thalictrum cultratum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24834 | Cystoseira jabukae | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25474 | Ocotea pulchella | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25402 | Kuehneromyces mutabilis | Species | Strophariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26457 | Alpinia allughas | Species | Staphylinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26210 | Eupatorium birmanicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26786 | Berkheya zeyheri | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26945 | Crangon vulgaris | Species | Crangonidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26083 | Eumorphia sericea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26916 | Thermopsis alpina | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24653 | Calonectria cylindrospora | Species | Nectriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26115 | Asterogyne martiana | Species | Arecaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26312 | Cirsium tanakae | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24510 | Turricula parryi | Species | Namaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26483 | Chrysosplenium echinus | Species | Saxifragaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26889 | Chaetomium subaffine | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26049 | Salvia digitaloides | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26001 | Carlina acaulis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10241 | Afrocarpus falcatus | Species | Podocarpaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT517 | Cell Line | Panel NCI-60 (60 carcinoma cell lines) | Homo sapiens | GI50 | = | 54000.0 | nM | PMID[506841] |
NPT368 | Cell Line | SN12C | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT367 | Cell Line | MDA-N | Homo sapiens | GI50 | n.a. | 61801.64 | nM | PMID[506842] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT369 | Cell Line | ACHN | Homo sapiens | GI50 | n.a. | 48305.88 | nM | PMID[506842] |
NPT371 | Cell Line | UO-31 | Homo sapiens | GI50 | n.a. | 17258.38 | nM | PMID[506842] |
NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | n.a. | 41020.41 | nM | PMID[506842] |
NPT374 | Cell Line | SF-539 | Homo sapiens | GI50 | n.a. | 74301.91 | nM | PMID[506842] |
NPT373 | Cell Line | SK-MEL-5 | Homo sapiens | GI50 | n.a. | 13995.87 | nM | PMID[506842] |
NPT375 | Cell Line | Malme-3M | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT376 | Cell Line | A498 | Homo sapiens | GI50 | n.a. | 51168.18 | nM | PMID[506842] |
NPT111 | Cell Line | K562 | Homo sapiens | GI50 | n.a. | 36728.23 | nM | PMID[506842] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | GI50 | n.a. | 31550.05 | nM | PMID[506842] |
NPT112 | Cell Line | MOLT-4 | Homo sapiens | GI50 | n.a. | 59566.21 | nM | PMID[506842] |
NPT378 | Cell Line | NCI/ADR-RES | Homo sapiens | GI50 | n.a. | 62517.27 | nM | PMID[506842] |
NPT379 | Cell Line | HOP-62 | Homo sapiens | GI50 | n.a. | 28773.98 | nM | PMID[506842] |
NPT380 | Cell Line | U-251 | Homo sapiens | GI50 | n.a. | 47643.1 | nM | PMID[506842] |
NPT381 | Cell Line | OVCAR-8 | Homo sapiens | GI50 | n.a. | 53703.18 | nM | PMID[506842] |
NPT382 | Cell Line | OVCAR-5 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | n.a. | 73620.71 | nM | PMID[506842] |
NPT383 | Cell Line | SNB-19 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT385 | Cell Line | SR | Homo sapiens | GI50 | n.a. | 51168.18 | nM | PMID[506842] |
NPT384 | Cell Line | TK-10 | Homo sapiens | GI50 | n.a. | 55462.57 | nM | PMID[506842] |
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT386 | Cell Line | KM12 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT455 | Cell Line | NCI-H522 | Homo sapiens | GI50 | n.a. | 17418.07 | nM | PMID[506842] |
NPT387 | Cell Line | M14 | Homo sapiens | GI50 | n.a. | 14060.48 | nM | PMID[506842] |
NPT388 | Cell Line | NCI-H322M | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT389 | Cell Line | RPMI-8226 | Homo sapiens | GI50 | n.a. | 31841.98 | nM | PMID[506842] |
NPT390 | Cell Line | LOX IMVI | Homo sapiens | GI50 | n.a. | 35399.73 | nM | PMID[506842] |
NPT456 | Cell Line | OVCAR-4 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT457 | Cell Line | BT-549 | Homo sapiens | GI50 | n.a. | 71779.43 | nM | PMID[506842] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | GI50 | n.a. | 77090.35 | nM | PMID[506842] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT391 | Cell Line | HCC 2998 | Homo sapiens | GI50 | n.a. | 52360.04 | nM | PMID[506842] |
NPT392 | Cell Line | SNB-75 | Homo sapiens | GI50 | n.a. | 20844.91 | nM | PMID[506842] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | n.a. | 41686.94 | nM | PMID[506842] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | n.a. | 68076.94 | nM | PMID[506842] |
NPT395 | Cell Line | SF-268 | Homo sapiens | GI50 | n.a. | 20989.4 | nM | PMID[506842] |
NPT394 | Cell Line | EKVX | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | n.a. | 65765.78 | nM | PMID[506842] |
NPT83 | Cell Line | MCF7 | Homo sapiens | GI50 | n.a. | 38018.94 | nM | PMID[506842] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | GI50 | n.a. | 40926.07 | nM | PMID[506842] |
NPT396 | Cell Line | T47D | Homo sapiens | GI50 | n.a. | 24603.68 | nM | PMID[506842] |
NPT397 | Cell Line | NCI-H460 | Homo sapiens | GI50 | n.a. | 38994.2 | nM | PMID[506842] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | GI50 | n.a. | 42756.29 | nM | PMID[506842] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | GI50 | n.a. | 24322.04 | nM | PMID[506842] |
NPT400 | Cell Line | MDA-MB-435 | Homo sapiens | GI50 | n.a. | 35399.73 | nM | PMID[506842] |
NPT399 | Cell Line | SF-295 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT458 | Cell Line | IGROV-1 | Homo sapiens | GI50 | n.a. | 31332.86 | nM | PMID[506842] |
NPT401 | Cell Line | 786-0 | Homo sapiens | GI50 | n.a. | 32433.96 | nM | PMID[506842] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | GI50 | n.a. | 14256.08 | nM | PMID[506842] |
NPT403 | Cell Line | UACC-257 | Homo sapiens | GI50 | n.a. | 82413.81 | nM | PMID[506842] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | GI50 | n.a. | 47863.01 | nM | PMID[506842] |
NPT405 | Cell Line | NCI-H226 | Homo sapiens | GI50 | n.a. | 100000.0 | nM | PMID[506842] |
NPT139 | Cell Line | HT-29 | Homo sapiens | GI50 | n.a. | 50350.06 | nM | PMID[506842] |
NPT170 | Cell Line | SK-MEL-28 | Homo sapiens | GI50 | n.a. | 81470.43 | nM | PMID[506842] |
NPT407 | Cell Line | COLO 205 | Homo sapiens | GI50 | n.a. | 83752.93 | nM | PMID[506842] |
NPT518 | Protein Complex | Tubulin | Homo sapiens | IC50 | > | 40000.0 | nM | PMID[506841] |
NPT518 | Protein Complex | Tubulin | Homo sapiens | Inhibition | = | 6.0 | % | PMID[506841] |
☑ 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 NPC7973 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 | NPC29841 |
1.0 | High Similarity | NPC235215 |
1.0 | High Similarity | NPC472438 |
1.0 | High Similarity | NPC78302 |
0.9933 | High Similarity | NPC268161 |
0.9933 | High Similarity | NPC7846 |
0.9933 | High Similarity | NPC25495 |
0.9933 | High Similarity | NPC204854 |
0.9933 | High Similarity | NPC100916 |
0.9933 | High Similarity | NPC200388 |
0.9933 | High Similarity | NPC22472 |
0.9933 | High Similarity | NPC9609 |
0.9933 | High Similarity | NPC288669 |
0.9933 | High Similarity | NPC152166 |
0.9933 | High Similarity | NPC191459 |
0.9933 | High Similarity | NPC143828 |
0.9933 | High Similarity | NPC105242 |
0.9933 | High Similarity | NPC474520 |
0.9933 | High Similarity | NPC115798 |
0.9933 | High Similarity | NPC18607 |
0.9933 | High Similarity | NPC18772 |
0.9933 | High Similarity | NPC130894 |
0.9933 | High Similarity | NPC4481 |
0.9933 | High Similarity | NPC19687 |
0.9933 | High Similarity | NPC55619 |
0.9933 | High Similarity | NPC300943 |
0.9933 | High Similarity | NPC261004 |
0.9933 | High Similarity | NPC176300 |
0.9933 | High Similarity | NPC253634 |
0.9867 | High Similarity | NPC110070 |
0.9867 | High Similarity | NPC227192 |
0.9867 | High Similarity | NPC287979 |
0.9867 | High Similarity | NPC101830 |
0.9867 | High Similarity | NPC203891 |
0.9867 | High Similarity | NPC75215 |
0.9867 | High Similarity | NPC224137 |
0.9867 | High Similarity | NPC305663 |
0.9867 | High Similarity | NPC176665 |
0.9867 | High Similarity | NPC189179 |
0.9867 | High Similarity | NPC93376 |
0.9867 | High Similarity | NPC163524 |
0.9801 | High Similarity | NPC193842 |
0.98 | High Similarity | NPC247017 |
0.98 | High Similarity | NPC245546 |
0.98 | High Similarity | NPC266960 |
0.98 | High Similarity | NPC292107 |
0.98 | High Similarity | NPC49824 |
0.98 | High Similarity | NPC178854 |
0.98 | High Similarity | NPC98661 |
0.98 | High Similarity | NPC43243 |
0.9799 | High Similarity | NPC276409 |
0.9799 | High Similarity | NPC162351 |
0.9799 | High Similarity | NPC58382 |
0.9799 | High Similarity | NPC75279 |
0.9799 | High Similarity | NPC246204 |
0.9799 | High Similarity | NPC250822 |
0.9737 | High Similarity | NPC246478 |
0.9733 | High Similarity | NPC167815 |
0.9733 | High Similarity | NPC201136 |
0.9733 | High Similarity | NPC50715 |
0.9733 | High Similarity | NPC146165 |
0.9733 | High Similarity | NPC2476 |
0.9733 | High Similarity | NPC208197 |
0.9733 | High Similarity | NPC138360 |
0.9733 | High Similarity | NPC280339 |
0.9733 | High Similarity | NPC214138 |
0.9733 | High Similarity | NPC189960 |
0.9733 | High Similarity | NPC163780 |
0.9733 | High Similarity | NPC128863 |
0.9733 | High Similarity | NPC227325 |
0.9733 | High Similarity | NPC26227 |
0.9733 | High Similarity | NPC32557 |
0.9733 | High Similarity | NPC92659 |
0.9733 | High Similarity | NPC183597 |
0.9733 | High Similarity | NPC4455 |
0.9733 | High Similarity | NPC201451 |
0.9733 | High Similarity | NPC196439 |
0.9733 | High Similarity | NPC44079 |
0.9732 | High Similarity | NPC123886 |
0.9675 | High Similarity | NPC470459 |
0.9669 | High Similarity | NPC265511 |
0.9667 | High Similarity | NPC270620 |
0.9667 | High Similarity | NPC69394 |
0.9667 | High Similarity | NPC183878 |
0.9667 | High Similarity | NPC236223 |
0.9667 | High Similarity | NPC255350 |
0.9667 | High Similarity | NPC179126 |
0.9667 | High Similarity | NPC145379 |
0.9667 | High Similarity | NPC78326 |
0.9667 | High Similarity | NPC22519 |
0.9667 | High Similarity | NPC176775 |
0.9667 | High Similarity | NPC231018 |
0.9667 | High Similarity | NPC47781 |
0.9667 | High Similarity | NPC160951 |
0.9667 | High Similarity | NPC274327 |
0.9667 | High Similarity | NPC86485 |
0.9664 | High Similarity | NPC28274 |
0.9664 | High Similarity | NPC133953 |
0.9664 | High Similarity | NPC50403 |
0.9664 | High Similarity | NPC76376 |
0.9613 | High Similarity | NPC470457 |
0.9603 | High Similarity | NPC256612 |
0.9603 | High Similarity | NPC20830 |
0.9603 | High Similarity | NPC213622 |
0.96 | High Similarity | NPC82325 |
0.96 | High Similarity | NPC301323 |
0.96 | High Similarity | NPC156222 |
0.96 | High Similarity | NPC275836 |
0.96 | High Similarity | NPC241498 |
0.96 | High Similarity | NPC162313 |
0.96 | High Similarity | NPC100887 |
0.96 | High Similarity | NPC120163 |
0.96 | High Similarity | NPC239128 |
0.96 | High Similarity | NPC301123 |
0.96 | High Similarity | NPC187498 |
0.96 | High Similarity | NPC293183 |
0.96 | High Similarity | NPC71334 |
0.96 | High Similarity | NPC198826 |
0.96 | High Similarity | NPC131624 |
0.96 | High Similarity | NPC83508 |
0.96 | High Similarity | NPC212678 |
0.96 | High Similarity | NPC222830 |
0.96 | High Similarity | NPC25270 |
0.96 | High Similarity | NPC188203 |
0.96 | High Similarity | NPC57030 |
0.96 | High Similarity | NPC142540 |
0.96 | High Similarity | NPC134677 |
0.96 | High Similarity | NPC279989 |
0.96 | High Similarity | NPC275722 |
0.96 | High Similarity | NPC27208 |
0.96 | High Similarity | NPC256283 |
0.9597 | High Similarity | NPC219330 |
0.9551 | High Similarity | NPC470462 |
0.9542 | High Similarity | NPC195832 |
0.9533 | High Similarity | NPC236769 |
0.9533 | High Similarity | NPC226973 |
0.9533 | High Similarity | NPC225731 |
0.9533 | High Similarity | NPC200740 |
0.9533 | High Similarity | NPC208043 |
0.9533 | High Similarity | NPC125062 |
0.9533 | High Similarity | NPC54394 |
0.9533 | High Similarity | NPC252933 |
0.953 | High Similarity | NPC181250 |
0.953 | High Similarity | NPC177298 |
0.953 | High Similarity | NPC328119 |
0.953 | High Similarity | NPC48479 |
0.949 | High Similarity | NPC76482 |
0.949 | High Similarity | NPC158761 |
0.949 | High Similarity | NPC470456 |
0.9477 | High Similarity | NPC470402 |
0.947 | High Similarity | NPC39732 |
0.947 | High Similarity | NPC60972 |
0.947 | High Similarity | NPC55205 |
0.9467 | High Similarity | NPC149127 |
0.9467 | High Similarity | NPC188871 |
0.9467 | High Similarity | NPC306821 |
0.9467 | High Similarity | NPC201547 |
0.9467 | High Similarity | NPC184136 |
0.9467 | High Similarity | NPC259058 |
0.9467 | High Similarity | NPC286342 |
0.9467 | High Similarity | NPC50728 |
0.9467 | High Similarity | NPC166753 |
0.9467 | High Similarity | NPC77858 |
0.9463 | High Similarity | NPC120464 |
0.943 | High Similarity | NPC280493 |
0.9423 | High Similarity | NPC41301 |
0.9416 | High Similarity | NPC152904 |
0.9412 | High Similarity | NPC472916 |
0.9408 | High Similarity | NPC280937 |
0.9408 | High Similarity | NPC250557 |
0.9404 | High Similarity | NPC308451 |
0.9404 | High Similarity | NPC260895 |
0.94 | High Similarity | NPC296197 |
0.94 | High Similarity | NPC216318 |
0.94 | High Similarity | NPC17286 |
0.94 | High Similarity | NPC137062 |
0.94 | High Similarity | NPC195351 |
0.94 | High Similarity | NPC270465 |
0.94 | High Similarity | NPC159103 |
0.94 | High Similarity | NPC183950 |
0.94 | High Similarity | NPC69752 |
0.94 | High Similarity | NPC259713 |
0.94 | High Similarity | NPC52005 |
0.94 | High Similarity | NPC223579 |
0.94 | High Similarity | NPC87125 |
0.94 | High Similarity | NPC287101 |
0.9396 | High Similarity | NPC55557 |
0.9396 | High Similarity | NPC30647 |
0.9396 | High Similarity | NPC62536 |
0.9396 | High Similarity | NPC61871 |
0.9396 | High Similarity | NPC33265 |
0.9367 | High Similarity | NPC295082 |
0.9355 | High Similarity | NPC476980 |
0.9355 | High Similarity | NPC263449 |
0.9351 | High Similarity | NPC475267 |
0.9351 | High Similarity | NPC471479 |
0.9351 | High Similarity | NPC472910 |
0.9351 | High Similarity | NPC48208 |
0.9351 | High Similarity | NPC300727 |
0.9351 | High Similarity | NPC474208 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC7973 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 |
---|---|---|---|
0.9667 | High Similarity | NPD2801 | Approved |
0.9286 | High Similarity | NPD3882 | Suspended |
0.9221 | High Similarity | NPD3817 | Phase 2 |
0.92 | High Similarity | NPD1512 | Approved |
0.9091 | High Similarity | NPD1934 | Approved |
0.908 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.9067 | High Similarity | NPD1511 | Approved |
0.9 | High Similarity | NPD6166 | Phase 2 |
0.9 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.891 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8841 | High Similarity | NPD6797 | Phase 2 |
0.8788 | High Similarity | NPD7251 | Discontinued |
0.8773 | High Similarity | NPD3818 | Discontinued |
0.8758 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.8735 | High Similarity | NPD7808 | Phase 3 |
0.872 | High Similarity | NPD7054 | Approved |
0.8667 | High Similarity | NPD7472 | Approved |
0.8616 | High Similarity | NPD5402 | Approved |
0.8562 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8554 | High Similarity | NPD7074 | Phase 3 |
0.8509 | High Similarity | NPD7075 | Discontinued |
0.8452 | Intermediate Similarity | NPD6799 | Approved |
0.8405 | Intermediate Similarity | NPD5494 | Approved |
0.8375 | Intermediate Similarity | NPD6801 | Discontinued |
0.8365 | Intermediate Similarity | NPD4380 | Phase 2 |
0.8354 | Intermediate Similarity | NPD1247 | Approved |
0.8323 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8303 | Intermediate Similarity | NPD6232 | Discontinued |
0.8284 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8282 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8274 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8263 | Intermediate Similarity | NPD7473 | Discontinued |
0.821 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8182 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.8182 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD5403 | Approved |
0.817 | Intermediate Similarity | NPD1510 | Phase 2 |
0.8165 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8144 | Intermediate Similarity | NPD3926 | Phase 2 |
0.8137 | Intermediate Similarity | NPD6599 | Discontinued |
0.8129 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8117 | Intermediate Similarity | NPD2796 | Approved |
0.805 | Intermediate Similarity | NPD5401 | Approved |
0.8026 | Intermediate Similarity | NPD943 | Approved |
0.8026 | Intermediate Similarity | NPD1240 | Approved |
0.8013 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8012 | Intermediate Similarity | NPD919 | Approved |
0.7988 | Intermediate Similarity | NPD7819 | Suspended |
0.7953 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7939 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7922 | Intermediate Similarity | NPD1607 | Approved |
0.7917 | Intermediate Similarity | NPD6959 | Discontinued |
0.7866 | Intermediate Similarity | NPD7411 | Suspended |
0.7862 | Intermediate Similarity | NPD6190 | Approved |
0.7857 | Intermediate Similarity | NPD230 | Phase 1 |
0.7821 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7815 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7771 | Intermediate Similarity | NPD2935 | Discontinued |
0.7763 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7742 | Intermediate Similarity | NPD447 | Suspended |
0.7736 | Intermediate Similarity | NPD2800 | Approved |
0.773 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7719 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7714 | Intermediate Similarity | NPD6559 | Discontinued |
0.7688 | Intermediate Similarity | NPD3750 | Approved |
0.7688 | Intermediate Similarity | NPD3751 | Discontinued |
0.7683 | Intermediate Similarity | NPD1653 | Approved |
0.7677 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7677 | Intermediate Similarity | NPD1613 | Approved |
0.7661 | Intermediate Similarity | NPD3787 | Discontinued |
0.7624 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7611 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7607 | Intermediate Similarity | NPD2532 | Approved |
0.7607 | Intermediate Similarity | NPD2534 | Approved |
0.7607 | Intermediate Similarity | NPD2533 | Approved |
0.7597 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7588 | Intermediate Similarity | NPD6234 | Discontinued |
0.7572 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7548 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7547 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7542 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7529 | Intermediate Similarity | NPD3749 | Approved |
0.75 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7471 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7469 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD9494 | Approved |
0.7468 | Intermediate Similarity | NPD6651 | Approved |
0.7439 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7438 | Intermediate Similarity | NPD6100 | Approved |
0.7438 | Intermediate Similarity | NPD6099 | Approved |
0.7434 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7433 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7425 | Intermediate Similarity | NPD3226 | Approved |
0.741 | Intermediate Similarity | NPD920 | Approved |
0.7407 | Intermediate Similarity | NPD1243 | Approved |
0.7407 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7405 | Intermediate Similarity | NPD1933 | Approved |
0.7396 | Intermediate Similarity | NPD37 | Approved |
0.7391 | Intermediate Similarity | NPD2344 | Approved |
0.7389 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7375 | Intermediate Similarity | NPD3748 | Approved |
0.7375 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7371 | Intermediate Similarity | NPD2403 | Approved |
0.7368 | Intermediate Similarity | NPD4966 | Approved |
0.7368 | Intermediate Similarity | NPD4965 | Approved |
0.7368 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7366 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7362 | Intermediate Similarity | NPD4628 | Phase 3 |
0.736 | Intermediate Similarity | NPD5953 | Discontinued |
0.7333 | Intermediate Similarity | NPD7390 | Discontinued |
0.7325 | Intermediate Similarity | NPD2313 | Discontinued |
0.7318 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7308 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7289 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7288 | Intermediate Similarity | NPD7228 | Approved |
0.7278 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7267 | Intermediate Similarity | NPD2799 | Discontinued |
0.7255 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7249 | Intermediate Similarity | NPD6777 | Approved |
0.7249 | Intermediate Similarity | NPD6776 | Approved |
0.7249 | Intermediate Similarity | NPD6782 | Approved |
0.7249 | Intermediate Similarity | NPD6778 | Approved |
0.7249 | Intermediate Similarity | NPD6781 | Approved |
0.7249 | Intermediate Similarity | NPD6779 | Approved |
0.7249 | Intermediate Similarity | NPD6780 | Approved |
0.7247 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7226 | Intermediate Similarity | NPD1203 | Approved |
0.7225 | Intermediate Similarity | NPD7435 | Discontinued |
0.7215 | Intermediate Similarity | NPD6798 | Discontinued |
0.7212 | Intermediate Similarity | NPD2309 | Approved |
0.7197 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7193 | Intermediate Similarity | NPD6844 | Discontinued |
0.7186 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7178 | Intermediate Similarity | NPD2346 | Discontinued |
0.7175 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7169 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7152 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7152 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7134 | Intermediate Similarity | NPD3018 | Phase 2 |
0.712 | Intermediate Similarity | NPD8150 | Discontinued |
0.7119 | Intermediate Similarity | NPD5242 | Approved |
0.711 | Intermediate Similarity | NPD5353 | Approved |
0.7107 | Intermediate Similarity | NPD3268 | Approved |
0.7091 | Intermediate Similarity | NPD2654 | Approved |
0.7089 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7081 | Intermediate Similarity | NPD6355 | Discontinued |
0.7081 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7078 | Intermediate Similarity | NPD422 | Phase 1 |
0.707 | Intermediate Similarity | NPD2798 | Approved |
0.7062 | Intermediate Similarity | NPD5710 | Approved |
0.7062 | Intermediate Similarity | NPD5711 | Approved |
0.7055 | Intermediate Similarity | NPD7033 | Discontinued |
0.7049 | Intermediate Similarity | NPD8312 | Approved |
0.7049 | Intermediate Similarity | NPD8313 | Approved |
0.7047 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7047 | Intermediate Similarity | NPD7698 | Approved |
0.7047 | Intermediate Similarity | NPD7697 | Approved |
0.7035 | Intermediate Similarity | NPD6386 | Approved |
0.7035 | Intermediate Similarity | NPD6385 | Approved |
0.7032 | Intermediate Similarity | NPD9717 | Approved |
0.7024 | Intermediate Similarity | NPD4357 | Discontinued |
0.7019 | Intermediate Similarity | NPD4060 | Phase 1 |
0.701 | Intermediate Similarity | NPD7870 | Phase 2 |
0.701 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7006 | Intermediate Similarity | NPD2797 | Approved |
0.7006 | Intermediate Similarity | NPD2354 | Approved |
0.7005 | Intermediate Similarity | NPD7874 | Approved |
0.7005 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD2163 | Approved |
0.7 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.6993 | Remote Similarity | NPD9268 | Approved |
0.699 | Remote Similarity | NPD7701 | Phase 2 |
0.6987 | Remote Similarity | NPD2983 | Phase 2 |
0.6987 | Remote Similarity | NPD2982 | Phase 2 |
0.6984 | Remote Similarity | NPD4363 | Phase 3 |
0.6984 | Remote Similarity | NPD6534 | Approved |
0.6984 | Remote Similarity | NPD4360 | Phase 2 |
0.6984 | Remote Similarity | NPD6535 | Approved |
0.6974 | Remote Similarity | NPD5536 | Phase 2 |
0.697 | Remote Similarity | NPD1471 | Phase 3 |
0.6968 | Remote Similarity | NPD1547 | Clinical (unspecified phase) |
0.6968 | Remote Similarity | NPD1610 | Phase 2 |
0.6954 | Remote Similarity | NPD8151 | Discontinued |
0.6951 | Remote Similarity | NPD4308 | Phase 3 |
0.6943 | Remote Similarity | NPD3225 | Approved |
0.6939 | Remote Similarity | NPD7584 | Approved |
0.6937 | Remote Similarity | NPD7095 | Approved |
0.6923 | Remote Similarity | NPD2981 | Phase 2 |
0.6923 | Remote Similarity | NPD1608 | Approved |
0.6918 | Remote Similarity | NPD2861 | Phase 2 |
0.6912 | Remote Similarity | NPD7907 | Approved |
0.6902 | Remote Similarity | NPD7549 | Discontinued |
0.6897 | Remote Similarity | NPD2899 | Discontinued |
0.6894 | Remote Similarity | NPD411 | Approved |
0.6886 | Remote Similarity | NPD1652 | Phase 2 |
0.6884 | Remote Similarity | NPD7783 | Phase 2 |
0.6884 | Remote Similarity | NPD7801 | Approved |
0.6884 | Remote Similarity | NPD7782 | Clinical (unspecified phase) |
0.6882 | Remote Similarity | NPD7004 | 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.