Molecular Weight:   | 268.07 |
Volume:   | 273.692 |
LogP:   | 3.233 |
LogD:   | 2.834 |
LogS:   | -3.586 |
# Rotatable Bonds:   | 2 |
TPSA:   | 59.67 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.775 |
Synthetic Accessibility Score:   | 1.957 |
Fsp3:   | 0.062 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.652 |
MDCK Permeability:   | 1.8925615222542547e-05 |
Pgp-inhibitor:   | 0.003 |
Pgp-substrate:   | 0.957 |
Human Intestinal Absorption (HIA):   | 0.004 |
20% Bioavailability (F20%):   | 0.006 |
30% Bioavailability (F30%):   | 0.89 |
Blood-Brain-Barrier Penetration (BBB):   | 0.104 |
Plasma Protein Binding (PPB):   | 97.54476165771484% |
Volume Distribution (VD):   | 0.445 |
Pgp-substrate:   | 1.9287256002426147% |
CYP1A2-inhibitor:   | 0.967 |
CYP1A2-substrate:   | 0.842 |
CYP2C19-inhibitor:   | 0.798 |
CYP2C19-substrate:   | 0.065 |
CYP2C9-inhibitor:   | 0.554 |
CYP2C9-substrate:   | 0.947 |
CYP2D6-inhibitor:   | 0.892 |
CYP2D6-substrate:   | 0.922 |
CYP3A4-inhibitor:   | 0.821 |
CYP3A4-substrate:   | 0.269 |
Clearance (CL):   | 5.483 |
Half-life (T1/2):   | 0.603 |
hERG Blockers:   | 0.129 |
Human Hepatotoxicity (H-HT):   | 0.085 |
Drug-inuced Liver Injury (DILI):   | 0.693 |
AMES Toxicity:   | 0.131 |
Rat Oral Acute Toxicity:   | 0.217 |
Maximum Recommended Daily Dose:   | 0.221 |
Skin Sensitization:   | 0.71 |
Carcinogencity:   | 0.516 |
Eye Corrosion:   | 0.012 |
Eye Irritation:   | 0.965 |
Respiratory Toxicity:   | 0.265 |
Natural Product ID:   | NPC181124 |
Common Name*:   | Isoformonentin |
IUPAC Name:   | 3-(4-hydroxyphenyl)-7-methoxychromen-4-one |
Synonyms:   | Isoformonentin |
Standard InCHIKey:   | LNIQZRIHAMVRJA-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3 |
SMILES:   | COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL453280 |
PubChem CID:   |
3764 |
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 |
---|---|---|---|---|---|---|---|---|
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | seed | n.a. | DOI[10.1007/s11418-005-0009-z] |
NPO1086 | Botrytis cinerea | Species | Sclerotiniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10691704] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[12713396] |
NPO1086 | Botrytis cinerea | Species | Sclerotiniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16378371] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[16441081] |
NPO1086 | Botrytis cinerea | Species | Sclerotiniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16643065] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16675659] |
NPO24639 | Streptomyces filamentosus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[17284073] |
NPO8025 | Aaptos ciliata | Species | Suberitidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18257536] |
NPO5325 | Lobophytum durum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19177635] |
NPO5325 | Lobophytum durum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19433363] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[20022509] |
NPO2765 | Oxytropis falcata | Species | Fabaceae | Eukaryota | n.a. | Sunan County, Gansu Province, China | 2006-JUN |
PMID[20684529] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21123068] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21866899] |
NPO5608 | Croton gratissimus | Species | Euphorbiaceae | Eukaryota | n.a. | stem | n.a. |
PMID[22032651] |
NPO5608 | Croton gratissimus | Species | Euphorbiaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[22032651] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[22074222] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22074222] |
NPO2765 | Oxytropis falcata | Species | Fabaceae | Eukaryota | whole plant | Guide County, Qinghai Province, China | 2008-AUG |
PMID[22775441] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23325115] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[23541646] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23867078] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[23867078] |
NPO546 | Candida albicans | Species | Debaryomycetaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23902158] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24211545] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24479468] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[24957203] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25445757] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25744461] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26841168] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28140583] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28522265] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29641206] |
NPO8257 | Carpha glomerata | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30219526] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32196343] |
NPO1086 | Botrytis cinerea | Species | Sclerotiniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32705864] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | Urine | n.a. | n.a. |
PMID[6330305] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7381508] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[932730] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3344 | Bryonia alba | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7845 | Tephrosia elata | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2921 | Angelica acutiloba | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6859 | Eurycoma harmandiana | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO373 | Viburnum erubescens | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8790 | Cyanostegia angustifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3344 | Bryonia alba | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2131 | Dactylorhiza viridis | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2921 | Angelica acutiloba | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7845 | Tephrosia elata | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6859 | Eurycoma harmandiana | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2921 | Angelica acutiloba | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7845 | Tephrosia elata | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2921 | Angelica acutiloba | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4536 | Remirea maritima | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5857 | Achlya heterosexualis | Species | Saprolegniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4123 | Trididemnum cyanophorum | Species | Didemnidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4061 | Trollius europaeus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3151 | Solanum lanceolatum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21472 | Pterolobium hexapetalum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8938 | Halobacillus litoralis | Species | Bacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12152 | Nicotiana raimondii | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9091 | Orthosiphon spicatus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO373 | Viburnum erubescens | Species | Adoxaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10038.1 | Abies pinsapo var. marocana | Varieties | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3344 | Bryonia alba | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11127 | Inulanthera calva | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7154 | Glycyrrhiza uralensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9594 | Lysimachia fordiana | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9867 | Ixeris debilis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15875 | Scolopia chinensis | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9998 | Abies excelsa | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13474 | Euphrasia genargentea | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9830 | Arum maximum | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2921 | Angelica acutiloba | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12323 | Bos taurus | Species | Bovidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2765 | Oxytropis falcata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO593 | Wikstroemia viridiflora | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1473 | Xanthorhiza simplicissima | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2131 | Dactylorhiza viridis | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24639 | Streptomyces filamentosus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6859 | Eurycoma harmandiana | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26656 | Heliotropium hirsutissimum | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7011 | Chamomilla recutita | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8025 | Aaptos ciliata | Species | Suberitidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9737 | Ampelocera edentula | Species | Ulmaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6065 | Brassica carinata | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7845 | Tephrosia elata | Species | Geometridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5608 | Croton gratissimus | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3838 | Chrysosporum ovalisporum | Species | Aphanizomenonaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1698 | Glycyrrhiza inflata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO546 | Candida albicans | Species | Debaryomycetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10132 | Schizophyllum lobatum | Species | Schizophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6807 | Ranunculus asiaticus | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8257 | Carpha glomerata | Species | Cyperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8790 | Cyanostegia angustifolia | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29384 | Glycyrrhiza glabra | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5325 | Lobophytum durum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5086 | Alternaria macrospora | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2670 | Maytenus chuchuhuasha | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1086 | Botrytis cinerea | Species | Sclerotiniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO784 | Sinapis alba | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7418 | Eucalyptus resinifera | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4901 | Arnica mollis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1293 | Streptomyces matensis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2439 | Diplopterygium glaucum | Species | Gleicheniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7032 | Marasmiellus troyanus | Species | Omphalotaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Activity | = | 68.5 | % | PMID[510087] |
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Inhibition | = | 33.2 | % | PMID[510087] |
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Activity | = | 82.7 | % | PMID[510087] |
NPT108 | Individual Protein | Estrogen receptor alpha | Homo sapiens | Activity | = | 50.0 | % | PMID[510087] |
NPT83 | Cell Line | MCF7 | Homo sapiens | Activity | = | 43.0 | % | PMID[510087] |
NPT83 | Cell Line | MCF7 | Homo sapiens | Activity | = | 24.0 | % | PMID[510087] |
NPT83 | Cell Line | MCF7 | Homo sapiens | FC | = | 3.0 | n.a. | PMID[510087] |
NPT83 | Cell Line | MCF7 | Homo sapiens | FC | = | 4.0 | n.a. | PMID[510087] |
NPT2 | Others | Unspecified | IC50 | = | 1100000.0 | nM | PMID[510085] |
☑ 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 NPC181124 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 | NPC303644 |
1.0 | High Similarity | NPC209560 |
1.0 | High Similarity | NPC7013 |
1.0 | High Similarity | NPC294409 |
1.0 | High Similarity | NPC116632 |
1.0 | High Similarity | NPC162680 |
0.9924 | High Similarity | NPC55162 |
0.9924 | High Similarity | NPC278323 |
0.9924 | High Similarity | NPC279668 |
0.9924 | High Similarity | NPC12175 |
0.9924 | High Similarity | NPC309154 |
0.9924 | High Similarity | NPC90665 |
0.985 | High Similarity | NPC295384 |
0.9847 | High Similarity | NPC39426 |
0.9847 | High Similarity | NPC234560 |
0.9776 | High Similarity | NPC144118 |
0.9776 | High Similarity | NPC219917 |
0.9776 | High Similarity | NPC215311 |
0.9776 | High Similarity | NPC48624 |
0.9776 | High Similarity | NPC80962 |
0.9776 | High Similarity | NPC101366 |
0.9776 | High Similarity | NPC259166 |
0.9776 | High Similarity | NPC326109 |
0.9776 | High Similarity | NPC213659 |
0.9776 | High Similarity | NPC172250 |
0.9776 | High Similarity | NPC204985 |
0.9773 | High Similarity | NPC87545 |
0.9773 | High Similarity | NPC235428 |
0.9704 | High Similarity | NPC26051 |
0.9704 | High Similarity | NPC469404 |
0.9704 | High Similarity | NPC55832 |
0.9704 | High Similarity | NPC268204 |
0.9704 | High Similarity | NPC52789 |
0.9701 | High Similarity | NPC283429 |
0.9699 | High Similarity | NPC212767 |
0.963 | High Similarity | NPC253822 |
0.9624 | High Similarity | NPC193792 |
0.9621 | High Similarity | NPC286336 |
0.9618 | High Similarity | NPC182428 |
0.9618 | High Similarity | NPC212631 |
0.9618 | High Similarity | NPC129132 |
0.9618 | High Similarity | NPC257756 |
0.9618 | High Similarity | NPC205468 |
0.9618 | High Similarity | NPC87231 |
0.9562 | High Similarity | NPC475705 |
0.9562 | High Similarity | NPC476178 |
0.9562 | High Similarity | NPC117836 |
0.9562 | High Similarity | NPC51887 |
0.9552 | High Similarity | NPC250266 |
0.9552 | High Similarity | NPC266597 |
0.9552 | High Similarity | NPC228661 |
0.9545 | High Similarity | NPC294593 |
0.9545 | High Similarity | NPC82225 |
0.9545 | High Similarity | NPC159623 |
0.9545 | High Similarity | NPC188646 |
0.9545 | High Similarity | NPC223354 |
0.9545 | High Similarity | NPC204960 |
0.9545 | High Similarity | NPC312318 |
0.9545 | High Similarity | NPC472365 |
0.9545 | High Similarity | NPC18877 |
0.9545 | High Similarity | NPC337373 |
0.9545 | High Similarity | NPC263670 |
0.9545 | High Similarity | NPC175098 |
0.9545 | High Similarity | NPC56031 |
0.9545 | High Similarity | NPC139813 |
0.9545 | High Similarity | NPC20560 |
0.9545 | High Similarity | NPC144051 |
0.9545 | High Similarity | NPC192304 |
0.9545 | High Similarity | NPC28753 |
0.9545 | High Similarity | NPC242294 |
0.9542 | High Similarity | NPC262359 |
0.9542 | High Similarity | NPC308037 |
0.9542 | High Similarity | NPC313618 |
0.9542 | High Similarity | NPC64359 |
0.9493 | High Similarity | NPC476055 |
0.9489 | High Similarity | NPC202981 |
0.9481 | High Similarity | NPC21350 |
0.9481 | High Similarity | NPC99333 |
0.9481 | High Similarity | NPC188947 |
0.9481 | High Similarity | NPC124269 |
0.9481 | High Similarity | NPC280284 |
0.9478 | High Similarity | NPC29353 |
0.9478 | High Similarity | NPC186838 |
0.9478 | High Similarity | NPC168105 |
0.9478 | High Similarity | NPC124784 |
0.9478 | High Similarity | NPC473391 |
0.9478 | High Similarity | NPC25287 |
0.9478 | High Similarity | NPC66349 |
0.9478 | High Similarity | NPC194281 |
0.9478 | High Similarity | NPC127447 |
0.9478 | High Similarity | NPC472364 |
0.9478 | High Similarity | NPC231772 |
0.9478 | High Similarity | NPC477242 |
0.9478 | High Similarity | NPC473887 |
0.9478 | High Similarity | NPC477244 |
0.9478 | High Similarity | NPC274109 |
0.9478 | High Similarity | NPC1486 |
0.9478 | High Similarity | NPC41461 |
0.9478 | High Similarity | NPC234133 |
0.9478 | High Similarity | NPC249606 |
0.9478 | High Similarity | NPC150399 |
0.9478 | High Similarity | NPC12165 |
0.9478 | High Similarity | NPC47815 |
0.9478 | High Similarity | NPC98115 |
0.9478 | High Similarity | NPC213603 |
0.9478 | High Similarity | NPC477243 |
0.9424 | High Similarity | NPC12377 |
0.9416 | High Similarity | NPC470087 |
0.9416 | High Similarity | NPC321980 |
0.9416 | High Similarity | NPC470089 |
0.9416 | High Similarity | NPC110969 |
0.9416 | High Similarity | NPC3188 |
0.9412 | High Similarity | NPC18260 |
0.9412 | High Similarity | NPC49242 |
0.9412 | High Similarity | NPC261234 |
0.9412 | High Similarity | NPC265871 |
0.9412 | High Similarity | NPC274784 |
0.9412 | High Similarity | NPC150648 |
0.9412 | High Similarity | NPC329203 |
0.9412 | High Similarity | NPC222342 |
0.9412 | High Similarity | NPC78913 |
0.9412 | High Similarity | NPC470211 |
0.9412 | High Similarity | NPC310135 |
0.9412 | High Similarity | NPC477956 |
0.9412 | High Similarity | NPC225153 |
0.9412 | High Similarity | NPC20709 |
0.9407 | High Similarity | NPC290291 |
0.9407 | High Similarity | NPC188879 |
0.9407 | High Similarity | NPC275055 |
0.9407 | High Similarity | NPC472419 |
0.9407 | High Similarity | NPC317119 |
0.9407 | High Similarity | NPC153979 |
0.9403 | High Similarity | NPC13575 |
0.9403 | High Similarity | NPC131039 |
0.9403 | High Similarity | NPC156092 |
0.9394 | High Similarity | NPC164236 |
0.9394 | High Similarity | NPC475008 |
0.9394 | High Similarity | NPC186097 |
0.9394 | High Similarity | NPC475009 |
0.9394 | High Similarity | NPC66384 |
0.9394 | High Similarity | NPC128348 |
0.9394 | High Similarity | NPC189106 |
0.9394 | High Similarity | NPC112192 |
0.9394 | High Similarity | NPC309717 |
0.9389 | High Similarity | NPC185497 |
0.9389 | High Similarity | NPC247779 |
0.9357 | High Similarity | NPC51070 |
0.9357 | High Similarity | NPC237635 |
0.9357 | High Similarity | NPC79469 |
0.9357 | High Similarity | NPC24673 |
0.9357 | High Similarity | NPC97716 |
0.9357 | High Similarity | NPC222298 |
0.9357 | High Similarity | NPC104406 |
0.9357 | High Similarity | NPC201731 |
0.9353 | High Similarity | NPC303185 |
0.9353 | High Similarity | NPC234629 |
0.9353 | High Similarity | NPC184649 |
0.9353 | High Similarity | NPC311741 |
0.9348 | High Similarity | NPC226636 |
0.9348 | High Similarity | NPC11561 |
0.9343 | High Similarity | NPC188243 |
0.9343 | High Similarity | NPC284550 |
0.9343 | High Similarity | NPC270883 |
0.9343 | High Similarity | NPC269652 |
0.9343 | High Similarity | NPC172986 |
0.9343 | High Similarity | NPC265178 |
0.9343 | High Similarity | NPC281207 |
0.9343 | High Similarity | NPC76445 |
0.9343 | High Similarity | NPC261227 |
0.9343 | High Similarity | NPC6407 |
0.9343 | High Similarity | NPC11056 |
0.9343 | High Similarity | NPC129853 |
0.9343 | High Similarity | NPC110228 |
0.9343 | High Similarity | NPC241100 |
0.9343 | High Similarity | NPC159275 |
0.9338 | High Similarity | NPC251681 |
0.9338 | High Similarity | NPC243528 |
0.9338 | High Similarity | NPC25427 |
0.9338 | High Similarity | NPC472460 |
0.9338 | High Similarity | NPC329225 |
0.9338 | High Similarity | NPC201395 |
0.9338 | High Similarity | NPC472368 |
0.9338 | High Similarity | NPC147686 |
0.9338 | High Similarity | NPC471620 |
0.9338 | High Similarity | NPC118813 |
0.9333 | High Similarity | NPC13408 |
0.9333 | High Similarity | NPC472367 |
0.9333 | High Similarity | NPC476333 |
0.9333 | High Similarity | NPC254741 |
0.9333 | High Similarity | NPC240593 |
0.9328 | High Similarity | NPC172262 |
0.9328 | High Similarity | NPC103842 |
0.9313 | High Similarity | NPC60558 |
0.9291 | High Similarity | NPC266572 |
0.9291 | High Similarity | NPC168085 |
0.9291 | High Similarity | NPC139364 |
0.9291 | High Similarity | NPC194653 |
0.9291 | High Similarity | NPC203747 |
0.9291 | High Similarity | NPC254702 |
0.9291 | High Similarity | NPC80710 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC181124 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 |
---|---|---|---|
0.9847 | High Similarity | NPD1510 | Phase 2 |
0.9542 | High Similarity | NPD1240 | Approved |
0.9398 | High Similarity | NPD1607 | Approved |
0.9338 | High Similarity | NPD1549 | Phase 2 |
0.9265 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.9265 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.9214 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.9191 | High Similarity | NPD2796 | Approved |
0.9028 | High Similarity | NPD4380 | Phase 2 |
0.8944 | High Similarity | NPD7410 | Clinical (unspecified phase) |
0.8776 | High Similarity | NPD1934 | Approved |
0.8741 | High Similarity | NPD1511 | Approved |
0.8716 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8707 | High Similarity | NPD7411 | Suspended |
0.8667 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8667 | High Similarity | NPD7075 | Discontinued |
0.8662 | High Similarity | NPD3750 | Approved |
0.8662 | High Similarity | NPD1878 | Clinical (unspecified phase) |
0.8658 | High Similarity | NPD8443 | Clinical (unspecified phase) |
0.8652 | High Similarity | NPD970 | Clinical (unspecified phase) |
0.8621 | High Similarity | NPD1512 | Approved |
0.8611 | High Similarity | NPD6799 | Approved |
0.8591 | High Similarity | NPD2801 | Approved |
0.8591 | High Similarity | NPD7819 | Suspended |
0.8591 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8523 | High Similarity | NPD6801 | Discontinued |
0.8511 | High Similarity | NPD1551 | Phase 2 |
0.8477 | Intermediate Similarity | NPD3882 | Suspended |
0.8389 | Intermediate Similarity | NPD6599 | Discontinued |
0.838 | Intermediate Similarity | NPD2935 | Discontinued |
0.8355 | Intermediate Similarity | NPD7768 | Phase 2 |
0.8333 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.831 | Intermediate Similarity | NPD3748 | Approved |
0.8301 | Intermediate Similarity | NPD3749 | Approved |
0.8298 | Intermediate Similarity | NPD6651 | Approved |
0.8289 | Intermediate Similarity | NPD3817 | Phase 2 |
0.8286 | Intermediate Similarity | NPD943 | Approved |
0.8273 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.8248 | Intermediate Similarity | NPD2798 | Approved |
0.8228 | Intermediate Similarity | NPD3818 | Discontinued |
0.8217 | Intermediate Similarity | NPD6167 | Clinical (unspecified phase) |
0.8217 | Intermediate Similarity | NPD6166 | Phase 2 |
0.8217 | Intermediate Similarity | NPD6168 | Clinical (unspecified phase) |
0.8207 | Intermediate Similarity | NPD2800 | Approved |
0.8207 | Intermediate Similarity | NPD1243 | Approved |
0.8194 | Intermediate Similarity | NPD2344 | Approved |
0.8188 | Intermediate Similarity | NPD920 | Approved |
0.8188 | Intermediate Similarity | NPD5403 | Approved |
0.8182 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD5401 | Approved |
0.8176 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.8163 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.8141 | Intermediate Similarity | NPD6959 | Discontinued |
0.8089 | Intermediate Similarity | NPD6232 | Discontinued |
0.8063 | Intermediate Similarity | NPD7054 | Approved |
0.8054 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.8054 | Intermediate Similarity | NPD2532 | Approved |
0.8054 | Intermediate Similarity | NPD2534 | Approved |
0.8054 | Intermediate Similarity | NPD2533 | Approved |
0.805 | Intermediate Similarity | NPD7473 | Discontinued |
0.8043 | Intermediate Similarity | NPD1203 | Approved |
0.8015 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.8014 | Intermediate Similarity | NPD2313 | Discontinued |
0.8012 | Intermediate Similarity | NPD7074 | Phase 3 |
0.8012 | Intermediate Similarity | NPD7472 | Approved |
0.8 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7985 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7975 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7973 | Intermediate Similarity | NPD2309 | Approved |
0.7963 | Intermediate Similarity | NPD5953 | Discontinued |
0.7963 | Intermediate Similarity | NPD6797 | Phase 2 |
0.7962 | Intermediate Similarity | NPD5494 | Approved |
0.7935 | Intermediate Similarity | NPD5402 | Approved |
0.7931 | Intermediate Similarity | NPD2799 | Discontinued |
0.7914 | Intermediate Similarity | NPD7251 | Discontinued |
0.7905 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7883 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7872 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7872 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7866 | Intermediate Similarity | NPD7808 | Phase 3 |
0.7852 | Intermediate Similarity | NPD9545 | Approved |
0.784 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7838 | Intermediate Similarity | NPD2654 | Approved |
0.7836 | Intermediate Similarity | NPD9493 | Approved |
0.7829 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7826 | Intermediate Similarity | NPD3972 | Approved |
0.7826 | Intermediate Similarity | NPD9717 | Approved |
0.7808 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7808 | Intermediate Similarity | NPD7033 | Discontinued |
0.7805 | Intermediate Similarity | NPD6559 | Discontinued |
0.7785 | Intermediate Similarity | NPD919 | Approved |
0.7762 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7762 | Intermediate Similarity | NPD3268 | Approved |
0.7758 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7755 | Intermediate Similarity | NPD6099 | Approved |
0.7755 | Intermediate Similarity | NPD6100 | Approved |
0.7754 | Intermediate Similarity | NPD422 | Phase 1 |
0.7748 | Intermediate Similarity | NPD7390 | Discontinued |
0.7727 | Intermediate Similarity | NPD3226 | Approved |
0.7724 | Intermediate Similarity | NPD230 | Phase 1 |
0.7688 | Intermediate Similarity | NPD1247 | Approved |
0.766 | Intermediate Similarity | NPD2797 | Approved |
0.766 | Intermediate Similarity | NPD1470 | Approved |
0.7639 | Intermediate Similarity | NPD3764 | Approved |
0.7626 | Intermediate Similarity | NPD1201 | Approved |
0.7622 | Intermediate Similarity | NPD5844 | Phase 1 |
0.7613 | Intermediate Similarity | NPD7458 | Discontinued |
0.7603 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD4288 | Approved |
0.7593 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7589 | Intermediate Similarity | NPD3225 | Approved |
0.7589 | Intermediate Similarity | NPD1876 | Approved |
0.7584 | Intermediate Similarity | NPD2346 | Discontinued |
0.7568 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.755 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7535 | Intermediate Similarity | NPD3267 | Approved |
0.7535 | Intermediate Similarity | NPD1164 | Approved |
0.7535 | Intermediate Similarity | NPD3266 | Approved |
0.7534 | Intermediate Similarity | NPD4307 | Phase 2 |
0.7532 | Intermediate Similarity | NPD1465 | Phase 2 |
0.753 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.7514 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7514 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7483 | Intermediate Similarity | NPD1933 | Approved |
0.7481 | Intermediate Similarity | NPD1241 | Discontinued |
0.7471 | Intermediate Similarity | NPD4361 | Phase 2 |
0.7471 | Intermediate Similarity | NPD4362 | Clinical (unspecified phase) |
0.7448 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7447 | Intermediate Similarity | NPD1608 | Approved |
0.7434 | Intermediate Similarity | NPD7003 | Approved |
0.7431 | Intermediate Similarity | NPD9494 | Approved |
0.7429 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7423 | Intermediate Similarity | NPD5711 | Approved |
0.7423 | Intermediate Similarity | NPD5710 | Approved |
0.7415 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7415 | Intermediate Similarity | NPD1613 | Approved |
0.7403 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.74 | Intermediate Similarity | NPD5404 | Approved |
0.74 | Intermediate Similarity | NPD5408 | Approved |
0.74 | Intermediate Similarity | NPD5406 | Approved |
0.74 | Intermediate Similarity | NPD5405 | Approved |
0.7397 | Intermediate Similarity | NPD411 | Approved |
0.7397 | Intermediate Similarity | NPD1296 | Phase 2 |
0.7379 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7375 | Intermediate Similarity | NPD2296 | Approved |
0.7365 | Intermediate Similarity | NPD447 | Suspended |
0.7365 | Intermediate Similarity | NPD1729 | Discontinued |
0.7365 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7365 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7361 | Intermediate Similarity | NPD1019 | Discontinued |
0.7355 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.731 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7299 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7296 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7283 | Intermediate Similarity | NPD4287 | Approved |
0.7279 | Intermediate Similarity | NPD6798 | Discontinued |
0.7278 | Intermediate Similarity | NPD6104 | Discontinued |
0.7273 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.725 | Intermediate Similarity | NPD6844 | Discontinued |
0.7246 | Intermediate Similarity | NPD3751 | Discontinued |
0.7239 | Intermediate Similarity | NPD74 | Approved |
0.7239 | Intermediate Similarity | NPD9266 | Approved |
0.7237 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7237 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7234 | Intermediate Similarity | NPD17 | Approved |
0.7229 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7211 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7207 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7194 | Intermediate Similarity | NPD405 | Clinical (unspecified phase) |
0.7188 | Intermediate Similarity | NPD5890 | Approved |
0.7188 | Intermediate Similarity | NPD5889 | Approved |
0.717 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7164 | Intermediate Similarity | NPD9267 | Approved |
0.7164 | Intermediate Similarity | NPD9265 | Clinical (unspecified phase) |
0.7164 | Intermediate Similarity | NPD9264 | Approved |
0.7164 | Intermediate Similarity | NPD9263 | Approved |
0.7163 | Intermediate Similarity | NPD4196 | Clinical (unspecified phase) |
0.7161 | Intermediate Similarity | NPD2354 | Approved |
0.7158 | Intermediate Similarity | NPD7584 | Approved |
0.7153 | Intermediate Similarity | NPD4749 | Approved |
0.7152 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7143 | Intermediate Similarity | NPD6280 | Approved |
0.7143 | Intermediate Similarity | NPD37 | Approved |
0.7143 | Intermediate Similarity | NPD6279 | Approved |
0.7134 | Intermediate Similarity | NPD7447 | Phase 1 |
0.7134 | Intermediate Similarity | NPD4661 | Approved |
0.7134 | Intermediate Similarity | NPD4662 | Approved |
0.7133 | Intermediate Similarity | NPD6355 | Discontinued |
0.7108 | Intermediate Similarity | NPD7229 | Phase 3 |
0.7103 | Intermediate Similarity | NPD1283 | Approved |
0.7092 | Intermediate Similarity | NPD1894 | Discontinued |
0.7086 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7083 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7083 | Intermediate Similarity | NPD1481 | Phase 2 |
0.7075 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7073 | Intermediate Similarity | NPD6971 | Discontinued |
0.707 | Intermediate Similarity | NPD7213 | Phase 3 |
0.707 | Intermediate Similarity | NPD7212 | Phase 2 |
0.7067 | Intermediate Similarity | NPD3140 | 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.