Molecular Weight:   | 279.13 |
Volume:   | 289.86 |
LogP:   | 3.977 |
LogD:   | 2.812 |
LogS:   | -3.655 |
# Rotatable Bonds:   | 0 |
TPSA:   | 21.7 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 0 |
# Rings:   | 5 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.739 |
Synthetic Accessibility Score:   | 3.024 |
Fsp3:   | 0.333 |
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:   | -4.7 |
MDCK Permeability:   | 2.912275340349879e-05 |
Pgp-inhibitor:   | 0.424 |
Pgp-substrate:   | 0.805 |
Human Intestinal Absorption (HIA):   | 0.002 |
20% Bioavailability (F20%):   | 0.002 |
30% Bioavailability (F30%):   | 0.055 |
Blood-Brain-Barrier Penetration (BBB):   | 0.986 |
Plasma Protein Binding (PPB):   | 94.27769470214844% |
Volume Distribution (VD):   | 2.796 |
Pgp-substrate:   | 2.2144742012023926% |
CYP1A2-inhibitor:   | 0.927 |
CYP1A2-substrate:   | 0.566 |
CYP2C19-inhibitor:   | 0.602 |
CYP2C19-substrate:   | 0.903 |
CYP2C9-inhibitor:   | 0.04 |
CYP2C9-substrate:   | 0.605 |
CYP2D6-inhibitor:   | 0.97 |
CYP2D6-substrate:   | 0.928 |
CYP3A4-inhibitor:   | 0.741 |
CYP3A4-substrate:   | 0.817 |
Clearance (CL):   | 15.394 |
Half-life (T1/2):   | 0.169 |
hERG Blockers:   | 0.527 |
Human Hepatotoxicity (H-HT):   | 0.184 |
Drug-inuced Liver Injury (DILI):   | 0.182 |
AMES Toxicity:   | 0.906 |
Rat Oral Acute Toxicity:   | 0.665 |
Maximum Recommended Daily Dose:   | 0.965 |
Skin Sensitization:   | 0.12 |
Carcinogencity:   | 0.814 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.013 |
Respiratory Toxicity:   | 0.883 |
Natural Product ID:   | NPC232924 |
Common Name*:   | JCTYWRARKVGOBK-CQSZACIVSA-N |
IUPAC Name:   | n.a. |
Synonyms:   | (-)-Roemerine |
Standard InCHIKey:   | JCTYWRARKVGOBK-CQSZACIVSA-N |
Standard InCHI:   | InChI=1S/C18H17NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,9,14H,6-8,10H2,1H3/t14-/m1/s1 |
SMILES:   | CN1CCc2cc3c(c4-c5ccccc5C[C@@H]1c24)OCO3 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL483825 |
PubChem CID:   |
119204 |
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 |
---|---|---|---|---|---|---|---|---|
NPO15299 | Sandoricum koetjape | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10479314] |
NPO12483 | Holarrhena floribunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10650079] |
NPO29471 | Achyrocline satureioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11858757] |
NPO15299 | Sandoricum koetjape | Species | Meliaceae | Eukaryota | stems | n.a. | n.a. |
PMID[1517737] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | aerial part | n.a. |
PMID[15577228] |
NPO13465 | Salvia broussonetii | Species | Lamiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[15969497] |
NPO12483 | Holarrhena floribunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16441070] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1659613] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | stem bark | n.a. | n.a. |
PMID[17918910] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | stem | n.a. |
PMID[18175990] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | Stems; Barks | n.a. | n.a. |
PMID[19086868] |
NPO12483 | Holarrhena floribunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22085682] |
NPO15299 | Sandoricum koetjape | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22672802] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | bark | n.a. |
PMID[23823874] |
NPO22181 | Leibnitzia anandria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24699147] |
NPO29471 | Achyrocline satureioides | Species | Asteraceae | Eukaryota | aerial parts | Alpa Corral, Cordoba, Argentina | 2008-Aug |
PMID[25517209] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | Buds | n.a. | n.a. |
PMID[25927817] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO13745 | Gynoxys verrucosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27057812] |
NPO15190 | Chloranthus fortunei | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27997206] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28485933] |
NPO6698 | Euphorbia pithyusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28671832] |
NPO10978 | Annona senegalensis | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7623038] |
NPO10978 | Annona senegalensis | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8882434] |
NPO8583 | Angelica japonica | Species | Apiaceae | Eukaryota | n.a. | root | n.a. |
PMID[9987830] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO10532 | Pinus edulis | Species | Pinaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO10532 | Pinus edulis | Species | Pinaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO13228 | Farfugium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7844 | Fritillaria hupehensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13018 | Thelephora aurantiotincta | Species | Thelephoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12483 | Holarrhena floribunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8583 | Angelica japonica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7002 | Ardisia hortorum | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24050 | Stephania glabra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24050 | Stephania glabra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7002 | Ardisia hortorum | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13018 | Thelephora aurantiotincta | Species | Thelephoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12483 | Holarrhena floribunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13228 | Farfugium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15299 | Sandoricum koetjape | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7844 | Fritillaria hupehensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9133 | Lathyrus latifolius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8583 | Angelica japonica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22181 | Leibnitzia anandria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3482 | Alpinia flabellata | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO9133 | Lathyrus latifolius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO21410 | Populus balsamifera | Species | Salicaceae | 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] |
NPO24050 | Stephania glabra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO13228 | Farfugium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17166 | Euphorbia palustris | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | 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] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7844 | Fritillaria hupehensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO19668.1 | Euphorbia characias subsp. wulfenii | Subspecies | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9538 | Pterocarpus erinaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15190 | Chloranthus fortunei | Species | Chloranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15405 | Suaeda maritima | Species | Chenopodiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7844 | Fritillaria hupehensis | Species | Liliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21410 | Populus balsamifera | Species | Salicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10532 | Pinus edulis | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14455 | Triunia erythrocarpa | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20325 | Dictyodendrilla cavernosa | Species | Dictyodendrillidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22942 | Moesziomyces antarcticus | Species | Ustilaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20965 | Oxytropis lanata | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21468 | Dilophus guineensis | Species | Dictyotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13745 | Gynoxys verrucosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18026 | Bipolaris sacchari | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22738 | Horsfieldia iryaghedhi | Species | Myristicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15992 | Hypogymnia vittata | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23885 | Agathosma bisulca | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23550 | Maytenus octogona | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5998 | Echinoclathria subhispida | Species | Microcionidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17336 | Benincasa hispida | Species | Cucurbitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8583 | Angelica japonica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24050 | Stephania glabra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17358 | Sorbus torminalis | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14194 | Mamestra brassicae | Species | 0ctuidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18333 | Sphaerophysa salsula | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13228 | Farfugium japonicum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19027 | Passiflora coccinea | Species | Passifloraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12018 | Alternaria bataticola | Species | Pleosporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13465 | Salvia broussonetii | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10048 | Pyrus bourgaeana | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8721 | Parectatosoma mocquerysi | Species | Anisacanthidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23282 | Russula paludosa | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17166 | Euphorbia palustris | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3482 | Alpinia flabellata | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24183 | Brickellia dentata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21780 | Strychnos gossweileri | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11592 | Cuphea hyssopifolia | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13528 | Funneliformis mosseae | Species | Glomeraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10978 | Annona senegalensis | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20704 | Conus gladiator | Species | Conidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4282 | Fouquieria diguetii | Species | Fouquieriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29471 | Achyrocline satureioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22498 | Lithocarpus haipinii | Species | Fagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1327 | Heliothis maritima | Species | 0ctuidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23414 | Karwinskia subcordata | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19888 | Doronicum grandiflorum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6698 | Euphorbia pithyusa | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2568 | Posidonia oceanica | Species | Posidoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9133 | Lathyrus latifolius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2680 | Holothuria squamifera | Species | Holothuriidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15299 | Sandoricum koetjape | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15514 | Pedicularis rex | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22436 | Lora quadra | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13617 | Eria rigida | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10905 | Baccharis truncata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22629 | Spongia vaginalis | Species | Spongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25118 | Centaurea benedicta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23461 | Medicago hispida | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27148 | Chuquiraga erinacea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7009 | Callyspongia spinosissima | Species | Callyspongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22181 | Leibnitzia anandria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24365 | Hymenoxys ivesiana | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12483 | Holarrhena floribunda | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7002 | Ardisia hortorum | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20581 | Sargassum fulvellum | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO273 | Phyllobates bicolor | Species | Dendrobatidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14329 | Sigillina signifera | Species | Polycitoridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13018 | Thelephora aurantiotincta | Species | Thelephoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2043 | Pseudocyphellaria coronata | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2070 | Thioalkalivibrio versutus | Species | Ectothiorhodospiraceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13353 | Sedum sarmentosum | Species | Crassulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11246 | Ononis viscosa | Species | Fabaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT762 | Cell Line | A-431 | Homo sapiens | ED50 | = | 4.3 | ug ml-1 | PMID[469552] |
NPT1851 | Cell Line | Col2 | Homo sapiens | ED50 | = | 5.8 | ug ml-1 | PMID[469552] |
NPT2049 | Cell Line | HT | Homo sapiens | ED50 | = | 6.4 | ug ml-1 | PMID[469552] |
NPT858 | Cell Line | LNCaP | Homo sapiens | ED50 | = | 10.7 | ug ml-1 | PMID[469552] |
NPT1034 | Cell Line | Lu1 | Homo sapiens | ED50 | = | 6.6 | ug ml-1 | PMID[469552] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[469552] |
NPT168 | Cell Line | P388 | Mus musculus | ED50 | > | 5.0 | ug ml-1 | PMID[469552] |
NPT133 | Cell Line | ZR-75-1 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[469552] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | = | 79432.8 | nM | PMID[469553] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 2233.4 | nM | PMID[469553] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 16833.6 | nM | PMID[469553] |
NPT49 | Individual Protein | DNA-(apurinic or apyrimidinic site) lyase | Homo sapiens | Potency | n.a. | 7079.5 | nM | PMID[469553] |
NPT292 | Individual Protein | Serotonin 2c (5-HT2c) receptor | Homo sapiens | pKb | = | 7.82 | n.a. | PMID[469554] |
NPT291 | Individual Protein | Serotonin 2b (5-HT2b) receptor | Homo sapiens | pKb | = | 7.08 | n.a. | PMID[469554] |
NPT290 | Individual Protein | Serotonin 2a (5-HT2a) receptor | Homo sapiens | pKb | = | 7.88 | n.a. | PMID[469554] |
NPT1788 | Individual Protein | Alpha-1a adrenergic receptor | Homo sapiens | pKb | = | 6.38 | n.a. | PMID[469554] |
NPT1789 | Individual Protein | Alpha-1b adrenergic receptor | Homo sapiens | pKb | = | 6.57 | n.a. | PMID[469554] |
NPT221 | Individual Protein | Alpha-1d adrenergic receptor | Homo sapiens | pKb | = | 7.34 | n.a. | PMID[469554] |
NPT1788 | Individual Protein | Alpha-1a adrenergic receptor | Homo sapiens | Ki | = | 251.19 | nM | PMID[469554] |
NPT1789 | Individual Protein | Alpha-1b adrenergic receptor | Homo sapiens | Ki | = | 3162.28 | nM | PMID[469554] |
NPT221 | Individual Protein | Alpha-1d adrenergic receptor | Homo sapiens | Ki | = | 630.96 | nM | PMID[469554] |
NPT290 | Individual Protein | Serotonin 2a (5-HT2a) receptor | Homo sapiens | Kb | = | 10.8 | nM | PMID[469554] |
NPT291 | Individual Protein | Serotonin 2b (5-HT2b) receptor | Homo sapiens | Kb | = | 84.0 | nM | PMID[469554] |
NPT292 | Individual Protein | Serotonin 2c (5-HT2c) receptor | Homo sapiens | Kb | = | 15.1 | nM | PMID[469554] |
NPT1788 | Individual Protein | Alpha-1a adrenergic receptor | Homo sapiens | Kb | = | 338.0 | nM | PMID[469554] |
NPT1789 | Individual Protein | Alpha-1b adrenergic receptor | Homo sapiens | Kb | = | 266.0 | nM | PMID[469554] |
NPT221 | Individual Protein | Alpha-1d adrenergic receptor | Homo sapiens | Kb | = | 46.0 | nM | PMID[469554] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | = | 8.3 | ug ml-1 | PMID[469552] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | > | 20.0 | ug ml-1 | PMID[469552] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | = | 0.6 | ug ml-1 | PMID[469552] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | = | 5.0 | ug ml-1 | PMID[469552] |
NPT533 | Protein-Protein Interaction | Runt-related transcription factor 1/Core-binding factor subunit beta | Homo sapiens | Potency | n.a. | 14125.4 | nM | PMID[469553] |
NPT2 | Others | Unspecified | Potency | n.a. | 17782.8 | nM | PMID[469553] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 8.0 | n.a. | PMID[469554] | |
NPT22130 | SELECTIVITY GROUP | Serotonin 2 receptors; 5-HT2a & 5-HT2c | Homo sapiens | Selectivity ratio | = | 1.0 | n.a. | PMID[469554] |
NPT2 | Others | Unspecified | Selectivity ratio | = | 6.0 | n.a. | PMID[469554] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 0.8 | n.a. | PMID[469554] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 0.1 | n.a. | PMID[469554] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 0.2 | n.a. | PMID[469554] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 32.0 | n.a. | PMID[469554] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 18.0 | n.a. | PMID[469554] | |
NPT2 | Others | Unspecified | Selectivity ratio | = | 3.0 | n.a. | PMID[469554] |
☑ 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 NPC232924 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 | NPC477559 |
1.0 | High Similarity | NPC160298 |
1.0 | High Similarity | NPC306902 |
1.0 | High Similarity | NPC266753 |
0.9803 | High Similarity | NPC225774 |
0.9739 | High Similarity | NPC219341 |
0.9739 | High Similarity | NPC24264 |
0.9739 | High Similarity | NPC476432 |
0.9675 | High Similarity | NPC298979 |
0.9675 | High Similarity | NPC247389 |
0.9673 | High Similarity | NPC16805 |
0.9673 | High Similarity | NPC167546 |
0.9673 | High Similarity | NPC302527 |
0.9613 | High Similarity | NPC241055 |
0.961 | High Similarity | NPC304659 |
0.961 | High Similarity | NPC86144 |
0.9548 | High Similarity | NPC210918 |
0.9545 | High Similarity | NPC168409 |
0.953 | High Similarity | NPC326316 |
0.953 | High Similarity | NPC81733 |
0.9481 | High Similarity | NPC189470 |
0.9367 | High Similarity | NPC19520 |
0.9367 | High Similarity | NPC149090 |
0.9304 | High Similarity | NPC6152 |
0.9255 | High Similarity | NPC320223 |
0.9255 | High Similarity | NPC114364 |
0.925 | High Similarity | NPC199465 |
0.925 | High Similarity | NPC229166 |
0.925 | High Similarity | NPC128560 |
0.9221 | High Similarity | NPC476572 |
0.9216 | High Similarity | NPC216459 |
0.9216 | High Similarity | NPC99659 |
0.9216 | High Similarity | NPC325871 |
0.9216 | High Similarity | NPC41178 |
0.9216 | High Similarity | NPC138487 |
0.92 | High Similarity | NPC475959 |
0.9198 | High Similarity | NPC126284 |
0.9182 | High Similarity | NPC152212 |
0.9156 | High Similarity | NPC170503 |
0.9156 | High Similarity | NPC146288 |
0.9156 | High Similarity | NPC126519 |
0.9156 | High Similarity | NPC203784 |
0.9103 | High Similarity | NPC27410 |
0.9103 | High Similarity | NPC166014 |
0.9091 | High Similarity | NPC76079 |
0.9085 | High Similarity | NPC248642 |
0.908 | High Similarity | NPC267408 |
0.9074 | High Similarity | NPC112575 |
0.9038 | High Similarity | NPC477080 |
0.9032 | High Similarity | NPC31311 |
0.9032 | High Similarity | NPC234392 |
0.903 | High Similarity | NPC156576 |
0.9024 | High Similarity | NPC474506 |
0.9024 | High Similarity | NPC32413 |
0.9018 | High Similarity | NPC23219 |
0.9013 | High Similarity | NPC219162 |
0.9012 | High Similarity | NPC477558 |
0.897 | High Similarity | NPC116284 |
0.8963 | High Similarity | NPC258695 |
0.8963 | High Similarity | NPC470879 |
0.8961 | High Similarity | NPC210148 |
0.8961 | High Similarity | NPC233029 |
0.8916 | High Similarity | NPC135772 |
0.8909 | High Similarity | NPC155442 |
0.8909 | High Similarity | NPC179704 |
0.8909 | High Similarity | NPC476574 |
0.8909 | High Similarity | NPC312918 |
0.8909 | High Similarity | NPC477561 |
0.8902 | High Similarity | NPC294790 |
0.8902 | High Similarity | NPC118633 |
0.8902 | High Similarity | NPC148693 |
0.8882 | High Similarity | NPC90844 |
0.8882 | High Similarity | NPC95075 |
0.8882 | High Similarity | NPC253883 |
0.8874 | High Similarity | NPC145304 |
0.8869 | High Similarity | NPC237579 |
0.8868 | High Similarity | NPC324144 |
0.8859 | High Similarity | NPC470925 |
0.8855 | High Similarity | NPC249405 |
0.8846 | High Similarity | NPC244112 |
0.8846 | High Similarity | NPC93593 |
0.8841 | High Similarity | NPC287588 |
0.8824 | High Similarity | NPC130941 |
0.882 | High Similarity | NPC145832 |
0.882 | High Similarity | NPC306555 |
0.882 | High Similarity | NPC81218 |
0.882 | High Similarity | NPC474931 |
0.882 | High Similarity | NPC158376 |
0.882 | High Similarity | NPC117188 |
0.882 | High Similarity | NPC205421 |
0.882 | High Similarity | NPC12053 |
0.8812 | High Similarity | NPC96603 |
0.8812 | High Similarity | NPC306843 |
0.8812 | High Similarity | NPC232514 |
0.8812 | High Similarity | NPC212794 |
0.8812 | High Similarity | NPC238530 |
0.8812 | High Similarity | NPC13504 |
0.8812 | High Similarity | NPC136508 |
0.8812 | High Similarity | NPC276944 |
0.8812 | High Similarity | NPC196447 |
0.8812 | High Similarity | NPC253043 |
0.8812 | High Similarity | NPC78222 |
0.8812 | High Similarity | NPC477563 |
0.881 | High Similarity | NPC214116 |
0.8792 | High Similarity | NPC314682 |
0.8766 | High Similarity | NPC92541 |
0.8758 | High Similarity | NPC106295 |
0.8758 | High Similarity | NPC16107 |
0.8758 | High Similarity | NPC81247 |
0.8758 | High Similarity | NPC35627 |
0.8758 | High Similarity | NPC51957 |
0.8758 | High Similarity | NPC210437 |
0.8758 | High Similarity | NPC476144 |
0.8758 | High Similarity | NPC476573 |
0.8757 | High Similarity | NPC474904 |
0.875 | High Similarity | NPC1229 |
0.8743 | High Similarity | NPC476575 |
0.8733 | High Similarity | NPC328750 |
0.8733 | High Similarity | NPC188163 |
0.8733 | High Similarity | NPC474915 |
0.8733 | High Similarity | NPC213206 |
0.8718 | High Similarity | NPC470924 |
0.8706 | High Similarity | NPC82763 |
0.8701 | High Similarity | NPC7467 |
0.8698 | High Similarity | NPC57036 |
0.8679 | High Similarity | NPC111485 |
0.8647 | High Similarity | NPC476576 |
0.8647 | High Similarity | NPC186546 |
0.8647 | High Similarity | NPC312531 |
0.8645 | High Similarity | NPC211296 |
0.8636 | High Similarity | NPC144863 |
0.8618 | High Similarity | NPC136860 |
0.8618 | High Similarity | NPC128019 |
0.8618 | High Similarity | NPC476567 |
0.8608 | High Similarity | NPC78733 |
0.8599 | High Similarity | NPC148898 |
0.8599 | High Similarity | NPC26601 |
0.8598 | High Similarity | NPC168753 |
0.8598 | High Similarity | NPC118274 |
0.8591 | High Similarity | NPC7018 |
0.8589 | High Similarity | NPC204947 |
0.8545 | High Similarity | NPC239775 |
0.8521 | High Similarity | NPC275132 |
0.8519 | High Similarity | NPC233650 |
0.8516 | High Similarity | NPC476151 |
0.8512 | High Similarity | NPC220961 |
0.8506 | High Similarity | NPC185838 |
0.8497 | Intermediate Similarity | NPC302001 |
0.8497 | Intermediate Similarity | NPC117717 |
0.8494 | Intermediate Similarity | NPC2314 |
0.8494 | Intermediate Similarity | NPC66341 |
0.8494 | Intermediate Similarity | NPC192135 |
0.8494 | Intermediate Similarity | NPC285941 |
0.8494 | Intermediate Similarity | NPC477020 |
0.8485 | Intermediate Similarity | NPC26240 |
0.8485 | Intermediate Similarity | NPC69712 |
0.8485 | Intermediate Similarity | NPC477562 |
0.8466 | Intermediate Similarity | NPC134858 |
0.8457 | Intermediate Similarity | NPC24954 |
0.8452 | Intermediate Similarity | NPC477560 |
0.8439 | Intermediate Similarity | NPC475754 |
0.8438 | Intermediate Similarity | NPC180756 |
0.8438 | Intermediate Similarity | NPC186063 |
0.8438 | Intermediate Similarity | NPC323443 |
0.8409 | Intermediate Similarity | NPC193906 |
0.8409 | Intermediate Similarity | NPC23080 |
0.8408 | Intermediate Similarity | NPC103379 |
0.8408 | Intermediate Similarity | NPC477565 |
0.8397 | Intermediate Similarity | NPC179825 |
0.8397 | Intermediate Similarity | NPC191376 |
0.8397 | Intermediate Similarity | NPC321505 |
0.8375 | Intermediate Similarity | NPC189266 |
0.8375 | Intermediate Similarity | NPC469817 |
0.8375 | Intermediate Similarity | NPC2413 |
0.8375 | Intermediate Similarity | NPC204828 |
0.8375 | Intermediate Similarity | NPC295691 |
0.8375 | Intermediate Similarity | NPC184026 |
0.8375 | Intermediate Similarity | NPC276588 |
0.8375 | Intermediate Similarity | NPC207757 |
0.8375 | Intermediate Similarity | NPC278799 |
0.8375 | Intermediate Similarity | NPC193949 |
0.8375 | Intermediate Similarity | NPC127674 |
0.8375 | Intermediate Similarity | NPC249797 |
0.8375 | Intermediate Similarity | NPC5238 |
0.8375 | Intermediate Similarity | NPC110416 |
0.8375 | Intermediate Similarity | NPC39701 |
0.8375 | Intermediate Similarity | NPC172765 |
0.8375 | Intermediate Similarity | NPC54379 |
0.8364 | Intermediate Similarity | NPC150879 |
0.8364 | Intermediate Similarity | NPC210140 |
0.8354 | Intermediate Similarity | NPC223125 |
0.8344 | Intermediate Similarity | NPC24233 |
0.8344 | Intermediate Similarity | NPC60186 |
0.8344 | Intermediate Similarity | NPC135538 |
0.8344 | Intermediate Similarity | NPC147390 |
0.8344 | Intermediate Similarity | NPC246587 |
0.8344 | Intermediate Similarity | NPC476571 |
0.8344 | Intermediate Similarity | NPC428 |
0.8333 | Intermediate Similarity | NPC106786 |
0.8304 | Intermediate Similarity | NPC233718 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC232924 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 |
---|---|---|---|
0.8758 | High Similarity | NPD4584 | Approved |
0.8733 | High Similarity | NPD4664 | Clinical (unspecified phase) |
0.8562 | High Similarity | NPD5084 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD2420 | Approved |
0.8333 | Intermediate Similarity | NPD2421 | Approved |
0.8303 | Intermediate Similarity | NPD3051 | Approved |
0.8269 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.8204 | Intermediate Similarity | NPD4481 | Phase 3 |
0.8187 | Intermediate Similarity | NPD4017 | Approved |
0.8144 | Intermediate Similarity | NPD2969 | Approved |
0.8144 | Intermediate Similarity | NPD2970 | Approved |
0.8095 | Intermediate Similarity | NPD27 | Approved |
0.8095 | Intermediate Similarity | NPD2489 | Approved |
0.8072 | Intermediate Similarity | NPD7201 | Clinical (unspecified phase) |
0.8037 | Intermediate Similarity | NPD7298 | Approved |
0.8026 | Intermediate Similarity | NPD3109 | Approved |
0.8026 | Intermediate Similarity | NPD3110 | Approved |
0.7975 | Intermediate Similarity | NPD5241 | Discontinued |
0.795 | Intermediate Similarity | NPD3639 | Approved |
0.795 | Intermediate Similarity | NPD3640 | Phase 3 |
0.795 | Intermediate Similarity | NPD3641 | Approved |
0.7935 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7935 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7895 | Intermediate Similarity | NPD8252 | Approved |
0.7895 | Intermediate Similarity | NPD8099 | Discontinued |
0.7895 | Intermediate Similarity | NPD8251 | Approved |
0.7892 | Intermediate Similarity | NPD6788 | Approved |
0.7882 | Intermediate Similarity | NPD2898 | Approved |
0.7849 | Intermediate Similarity | NPD8156 | Discontinued |
0.7844 | Intermediate Similarity | NPD7831 | Phase 2 |
0.7844 | Intermediate Similarity | NPD7833 | Phase 2 |
0.7844 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.784 | Intermediate Similarity | NPD6030 | Approved |
0.784 | Intermediate Similarity | NPD4727 | Phase 1 |
0.784 | Intermediate Similarity | NPD6031 | Approved |
0.7829 | Intermediate Similarity | NPD2968 | Approved |
0.7829 | Intermediate Similarity | NPD2971 | Approved |
0.7829 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7799 | Intermediate Similarity | NPD5754 | Discontinued |
0.7778 | Intermediate Similarity | NPD5718 | Phase 2 |
0.7758 | Intermediate Similarity | NPD4772 | Phase 2 |
0.7758 | Intermediate Similarity | NPD4773 | Phase 2 |
0.7753 | Intermediate Similarity | NPD7906 | Approved |
0.7727 | Intermediate Similarity | NPD554 | Clinical (unspecified phase) |
0.7727 | Intermediate Similarity | NPD4577 | Approved |
0.7727 | Intermediate Similarity | NPD4578 | Approved |
0.7665 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.7627 | Intermediate Similarity | NPD7312 | Approved |
0.7627 | Intermediate Similarity | NPD7311 | Approved |
0.7627 | Intermediate Similarity | NPD7310 | Approved |
0.7627 | Intermediate Similarity | NPD7313 | Approved |
0.7613 | Intermediate Similarity | NPD4475 | Approved |
0.7613 | Intermediate Similarity | NPD4474 | Approved |
0.7609 | Intermediate Similarity | NPD4420 | Approved |
0.7602 | Intermediate Similarity | NPD7802 | Discontinued |
0.7598 | Intermediate Similarity | NPD4663 | Approved |
0.7593 | Intermediate Similarity | NPD3845 | Phase 1 |
0.7593 | Intermediate Similarity | NPD2422 | Clinical (unspecified phase) |
0.7588 | Intermediate Similarity | NPD7400 | Phase 3 |
0.7584 | Intermediate Similarity | NPD7309 | Approved |
0.7584 | Intermediate Similarity | NPD8053 | Approved |
0.7584 | Intermediate Similarity | NPD8054 | Approved |
0.7569 | Intermediate Similarity | NPD2490 | Approved |
0.7569 | Intermediate Similarity | NPD2488 | Approved |
0.7558 | Intermediate Similarity | NPD6071 | Discontinued |
0.7558 | Intermediate Similarity | NPD4010 | Discontinued |
0.7558 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7546 | Intermediate Similarity | NPD3124 | Discontinued |
0.7532 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7529 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.7515 | Intermediate Similarity | NPD2563 | Approved |
0.7515 | Intermediate Similarity | NPD2560 | Approved |
0.75 | Intermediate Similarity | NPD6107 | Approved |
0.7471 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD2492 | Phase 1 |
0.7455 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7447 | Intermediate Similarity | NPD5005 | Approved |
0.7447 | Intermediate Similarity | NPD5006 | Approved |
0.7444 | Intermediate Similarity | NPD5087 | Clinical (unspecified phase) |
0.7439 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7435 | Intermediate Similarity | NPD4859 | Phase 1 |
0.743 | Intermediate Similarity | NPD7281 | Phase 3 |
0.743 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.743 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.743 | Intermediate Similarity | NPD7280 | Phase 3 |
0.7425 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.7421 | Intermediate Similarity | NPD6895 | Approved |
0.7421 | Intermediate Similarity | NPD6896 | Approved |
0.7412 | Intermediate Similarity | NPD5977 | Approved |
0.7412 | Intermediate Similarity | NPD5978 | Approved |
0.7411 | Intermediate Similarity | NPD3763 | Approved |
0.7394 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7366 | Intermediate Similarity | NPD2975 | Approved |
0.7366 | Intermediate Similarity | NPD2974 | Approved |
0.7366 | Intermediate Similarity | NPD2973 | Approved |
0.7362 | Intermediate Similarity | NPD6748 | Discontinued |
0.736 | Intermediate Similarity | NPD6297 | Approved |
0.7353 | Intermediate Similarity | NPD2978 | Approved |
0.7353 | Intermediate Similarity | NPD2977 | Approved |
0.7341 | Intermediate Similarity | NPD6037 | Discontinued |
0.7326 | Intermediate Similarity | NPD5604 | Discontinued |
0.7325 | Intermediate Similarity | NPD6812 | Clinical (unspecified phase) |
0.7312 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.7305 | Intermediate Similarity | NPD5976 | Discontinued |
0.7301 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7289 | Intermediate Similarity | NPD1424 | Approved |
0.7268 | Intermediate Similarity | NPD3349 | Phase 2 |
0.7267 | Intermediate Similarity | NPD4108 | Discontinued |
0.7261 | Intermediate Similarity | NPD5155 | Approved |
0.7261 | Intermediate Similarity | NPD5156 | Approved |
0.725 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.7249 | Intermediate Similarity | NPD4580 | Approved |
0.7247 | Intermediate Similarity | NPD5312 | Approved |
0.7247 | Intermediate Similarity | NPD5313 | Approved |
0.7225 | Intermediate Similarity | NPD4055 | Discovery |
0.7216 | Intermediate Similarity | NPD6687 | Approved |
0.7216 | Intermediate Similarity | NPD6688 | Approved |
0.7212 | Intermediate Similarity | NPD5307 | Clinical (unspecified phase) |
0.7211 | Intermediate Similarity | NPD3450 | Approved |
0.7211 | Intermediate Similarity | NPD2493 | Approved |
0.7211 | Intermediate Similarity | NPD2494 | Approved |
0.7211 | Intermediate Similarity | NPD3452 | Approved |
0.7202 | Intermediate Similarity | NPD1914 | Approved |
0.7198 | Intermediate Similarity | NPD6853 | Approved |
0.7198 | Intermediate Similarity | NPD6851 | Approved |
0.7197 | Intermediate Similarity | NPD2606 | Approved |
0.7197 | Intermediate Similarity | NPD2605 | Approved |
0.7197 | Intermediate Similarity | NPD3595 | Approved |
0.7197 | Intermediate Similarity | NPD3594 | Approved |
0.7194 | Intermediate Similarity | NPD3816 | Phase 1 |
0.7194 | Intermediate Similarity | NPD3815 | Phase 1 |
0.7193 | Intermediate Similarity | NPD7945 | Clinical (unspecified phase) |
0.7182 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.7179 | Intermediate Similarity | NPD7247 | Discontinued |
0.7174 | Intermediate Similarity | NPD7291 | Discontinued |
0.7161 | Intermediate Similarity | NPD7258 | Clinical (unspecified phase) |
0.716 | Intermediate Similarity | NPD1753 | Discontinued |
0.7158 | Intermediate Similarity | NPD4107 | Approved |
0.7152 | Intermediate Similarity | NPD3977 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD7110 | Phase 1 |
0.7135 | Intermediate Similarity | NPD3408 | Clinical (unspecified phase) |
0.7135 | Intermediate Similarity | NPD7109 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD3637 | Approved |
0.7134 | Intermediate Similarity | NPD3636 | Approved |
0.7134 | Intermediate Similarity | NPD7045 | Clinical (unspecified phase) |
0.7134 | Intermediate Similarity | NPD3635 | Approved |
0.7111 | Intermediate Similarity | NPD3885 | Approved |
0.7108 | Intermediate Similarity | NPD5160 | Discontinued |
0.7105 | Intermediate Similarity | NPD8095 | Phase 1 |
0.7098 | Intermediate Similarity | NPD4583 | Approved |
0.7098 | Intermediate Similarity | NPD4582 | Approved |
0.7097 | Intermediate Similarity | NPD1669 | Approved |
0.7072 | Intermediate Similarity | NPD6996 | Clinical (unspecified phase) |
0.7068 | Intermediate Similarity | NPD5457 | Discontinued |
0.7066 | Intermediate Similarity | NPD7124 | Phase 2 |
0.7062 | Intermediate Similarity | NPD6747 | Phase 1 |
0.7048 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7048 | Intermediate Similarity | NPD6658 | Clinical (unspecified phase) |
0.7047 | Intermediate Similarity | NPD4004 | Approved |
0.7047 | Intermediate Similarity | NPD4002 | Approved |
0.7041 | Intermediate Similarity | NPD6090 | Discontinued |
0.7039 | Intermediate Similarity | NPD5966 | Clinical (unspecified phase) |
0.7031 | Intermediate Similarity | NPD4482 | Phase 3 |
0.703 | Intermediate Similarity | NPD7037 | Approved |
0.7017 | Intermediate Similarity | NPD3920 | Phase 2 |
0.7012 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.7011 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.7011 | Intermediate Similarity | NPD2358 | Clinical (unspecified phase) |
0.701 | Intermediate Similarity | NPD4040 | Phase 1 |
0.7 | Intermediate Similarity | NPD6662 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD7294 | Phase 1 |
0.7 | Intermediate Similarity | NPD7427 | Discontinued |
0.6995 | Remote Similarity | NPD3057 | Approved |
0.6994 | Remote Similarity | NPD5720 | Discontinued |
0.6994 | Remote Similarity | NPD7119 | Phase 2 |
0.6989 | Remote Similarity | NPD7243 | Clinical (unspecified phase) |
0.6988 | Remote Similarity | NPD4236 | Phase 3 |
0.6988 | Remote Similarity | NPD4237 | Approved |
0.6982 | Remote Similarity | NPD7020 | Approved |
0.6982 | Remote Similarity | NPD7019 | Approved |
0.698 | Remote Similarity | NPD8318 | Clinical (unspecified phase) |
0.697 | Remote Similarity | NPD4725 | Approved |
0.697 | Remote Similarity | NPD4721 | Approved |
0.697 | Remote Similarity | NPD4726 | Approved |
0.6962 | Remote Similarity | NPD7905 | Discontinued |
0.6957 | Remote Similarity | NPD2674 | Phase 3 |
0.6949 | Remote Similarity | NPD5677 | Discontinued |
0.6947 | Remote Similarity | NPD5582 | Discontinued |
0.6935 | Remote Similarity | NPD7827 | Phase 1 |
0.6931 | Remote Similarity | NPD7262 | Phase 1 |
0.6928 | Remote Similarity | NPD4257 | Approved |
0.6928 | Remote Similarity | NPD4256 | Phase 2 |
0.6923 | Remote Similarity | NPD7479 | Phase 2 |
0.6919 | Remote Similarity | NPD6523 | Clinical (unspecified phase) |
0.6919 | Remote Similarity | NPD6618 | Phase 2 |
0.6915 | Remote Similarity | NPD6656 | Clinical (unspecified phase) |
0.6915 | Remote Similarity | NPD7047 | Phase 3 |
0.6914 | Remote Similarity | NPD5616 | Clinical (unspecified phase) |
0.6911 | Remote Similarity | NPD5564 | Approved |
0.6911 | Remote Similarity | NPD7034 | Discontinued |
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.