Molecular Weight:   | 335.08 |
Volume:   | 325.618 |
LogP:   | 3.501 |
LogD:   | 3.001 |
LogS:   | -6.438 |
# Rotatable Bonds:   | 2 |
TPSA:   | 66.88 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 0 |
# Rings:   | 5 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.56 |
Synthetic Accessibility Score:   | 2.656 |
Fsp3:   | 0.158 |
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:   | -4.938 |
MDCK Permeability:   | 3.1351872166851535e-05 |
Pgp-inhibitor:   | 0.435 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.002 |
20% Bioavailability (F20%):   | 0.001 |
30% Bioavailability (F30%):   | 0.004 |
Blood-Brain-Barrier Penetration (BBB):   | 0.13 |
Plasma Protein Binding (PPB):   | 92.47887420654297% |
Volume Distribution (VD):   | 0.783 |
Pgp-substrate:   | 3.0931384563446045% |
CYP1A2-inhibitor:   | 0.869 |
CYP1A2-substrate:   | 0.887 |
CYP2C19-inhibitor:   | 0.854 |
CYP2C19-substrate:   | 0.381 |
CYP2C9-inhibitor:   | 0.662 |
CYP2C9-substrate:   | 0.908 |
CYP2D6-inhibitor:   | 0.233 |
CYP2D6-substrate:   | 0.878 |
CYP3A4-inhibitor:   | 0.826 |
CYP3A4-substrate:   | 0.218 |
Clearance (CL):   | 11.563 |
Half-life (T1/2):   | 0.28 |
hERG Blockers:   | 0.032 |
Human Hepatotoxicity (H-HT):   | 0.32 |
Drug-inuced Liver Injury (DILI):   | 0.932 |
AMES Toxicity:   | 0.809 |
Rat Oral Acute Toxicity:   | 0.05 |
Maximum Recommended Daily Dose:   | 0.875 |
Skin Sensitization:   | 0.039 |
Carcinogencity:   | 0.94 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.043 |
Respiratory Toxicity:   | 0.907 |
Natural Product ID:   | NPC189903 |
Common Name*:   | Dicentrinone |
IUPAC Name:   | n.a. |
Synonyms:   | Dicentrinone |
Standard InCHIKey:   | NEQVOBXBOFZEMR-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3 |
SMILES:   | COc1cc2c(cc1OC)C(=O)c1c3c2c2OCOc2cc3ccn1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL463284 |
PubChem CID:   |
177744 |
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 |
---|---|---|---|---|---|---|---|---|
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.3987/COM-96-7609.] |
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[10075775] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10479331] |
NPO3754 | Ocotea leucoxylon | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10691712] |
NPO7891 | Verbena littoralis | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[11421751] |
NPO7891 | Verbena littoralis | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[12762811] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15387664] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038566] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | stem | n.a. |
PMID[16964757] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18081254] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18524603] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | root | n.a. |
PMID[20030508] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21443171] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[23059629] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | n.a. | n.a. |
PMID[25685941] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | San Antonio, Texas | 2004-JUN |
PMID[25685941] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26238319] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29924604] |
NPO40110 | Duguetia surinamensis | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31403289] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3728032] |
NPO23076 | Illigera luzonensis | Species | Hernandiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9214740] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | Suriname rainforest | n.a. |
PMID[9428162] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[Article] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO24769 | Baptisia australis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2681 | Phillyrea latifolia | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2681 | Phillyrea latifolia | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24769 | Baptisia australis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24402.1 | Coffea liberica var. dewevrei | Varieties | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7891 | Verbena littoralis | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18348 | Crotalaria stolzii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11081 | Baccharis grandicapitulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17354 | Micromonospora echinospora | Species | Micromonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19170 | Lasianthaea podocephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28132 | Xylopia championii | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8172 | Emericellopsis minima | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19371 | Costasiella ocellifera | Species | Costasiellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18533 | Delisea elegans | Species | Bonnemaisoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16798 | Piper sylvaticum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10453 | Silene viridiflora | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5394 | Litsea sericea | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12223 | Stellaria media | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8039 | Wikstroemia hainanensis | Species | Thymelaeaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18048 | Phlomis crinita | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18424 | Selinum libanotis | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5455 | Euploca racemosa | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3754 | Ocotea leucoxylon | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2533 | Cardamine amara | Species | Brassicaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17630 | Helenium integrifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18927 | Clinacanthus nutans | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24402.1 | Coffea liberica var. dewevrei | Varieties | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12773 | Stephania tetrandra | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO968 | Artemisia pectinata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21569 | Helichrysum fulvum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29450 | Streptomyces parvisporogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4679 | Hedysarum gmelini | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25370 | Botrychium ternatum | Species | Ophioglossaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6146 | Stereocaulon sterile | Species | Stereocaulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12870 | Curcuma aeruginosa | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9906 | Zephyranthes flava | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO478 | Mazzaella laminarioides | Species | Gigartinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17114 | Streptomyces melanogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22727 | Avena fatua | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16325 | Sideritis dasygnaphala | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16981 | Gutierrezia dracunculoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16135 | Pestalotiopsis oenotherae | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2681 | Phillyrea latifolia | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15127 | Senecio congestus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3233 | Pentzia albida | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15802 | Papaver pseudocanescens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2099 | Asteronyx loveni | Species | Asteronychidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24803 | Hymenothrix wislizeni | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18169 | Creosphaeria sassafras | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24769 | Baptisia australis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18262 | Aspergillus microcysticus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7891 | Verbena littoralis | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11646 | Morella pensylvanica | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17499 | Bursera kerberi | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19709 | Pseudocyphellaria australiensis | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23076 | Illigera luzonensis | Species | Hernandiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23531 | Valeriana ficariifolia | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12914 | Sarcophyton flexuosum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19572 | Pellacalyx axillaris | Species | Rhizophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1315 | Sinomenium acutum | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24002 | Nassauvia uniflora | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29531 | Lupinus cosentinii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17230 | Psidium acutangulum | Species | Myrtaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT143 | Individual Protein | DNA topoisomerase I | Homo sapiens | Activity | = | 29.0 | % | PMID[541989] |
NPT168 | Cell Line | P388 | Mus musculus | IC50 | = | 100000.0 | nM | PMID[541989] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[541992] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[541992] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[541992] |
NPT116 | Cell Line | HL-60 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[541992] |
NPT171 | Cell Line | MRC5 | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[541992] |
NPT312 | Organism | Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | = | 49.0 | ug ml-1 | PMID[541989] |
NPT312 | Organism | Saccharomyces cerevisiae | Saccharomyces cerevisiae | IC12 | > | 2000.0 | ug ml-1 | PMID[541989] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 111.1 | % | PMID[541990] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 89.7 | % | PMID[541990] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 64.0 | % | PMID[541990] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 112.4 | % | PMID[541991] |
NPT177 | Tissue | Aorta | Rattus norvegicus | Activity | = | 102.1 | % | PMID[541991] |
☑ 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 NPC189903 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 | NPC182907 |
0.9952 | High Similarity | NPC108342 |
0.9856 | High Similarity | NPC22481 |
0.9764 | High Similarity | NPC166722 |
0.9721 | High Similarity | NPC124313 |
0.972 | High Similarity | NPC84164 |
0.972 | High Similarity | NPC207283 |
0.9713 | High Similarity | NPC278525 |
0.9673 | High Similarity | NPC210296 |
0.9619 | High Similarity | NPC24019 |
0.95 | High Similarity | NPC183537 |
0.9426 | High Similarity | NPC210434 |
0.9412 | High Similarity | NPC77878 |
0.9349 | High Similarity | NPC90875 |
0.9346 | High Similarity | NPC233334 |
0.914 | High Similarity | NPC15406 |
0.9 | High Similarity | NPC146976 |
0.8952 | High Similarity | NPC236668 |
0.8726 | High Similarity | NPC251160 |
0.8655 | High Similarity | NPC253675 |
0.8632 | High Similarity | NPC470020 |
0.8546 | High Similarity | NPC119134 |
0.8485 | Intermediate Similarity | NPC270515 |
0.8387 | Intermediate Similarity | NPC235076 |
0.8372 | Intermediate Similarity | NPC188420 |
0.8333 | Intermediate Similarity | NPC322482 |
0.8294 | Intermediate Similarity | NPC477019 |
0.8273 | Intermediate Similarity | NPC23614 |
0.8273 | Intermediate Similarity | NPC100079 |
0.8257 | Intermediate Similarity | NPC149471 |
0.8257 | Intermediate Similarity | NPC271215 |
0.8235 | Intermediate Similarity | NPC46451 |
0.8228 | Intermediate Similarity | NPC478045 |
0.8211 | Intermediate Similarity | NPC53069 |
0.8211 | Intermediate Similarity | NPC202768 |
0.8211 | Intermediate Similarity | NPC296482 |
0.8208 | Intermediate Similarity | NPC234197 |
0.8178 | Intermediate Similarity | NPC470018 |
0.8148 | Intermediate Similarity | NPC313189 |
0.8142 | Intermediate Similarity | NPC74575 |
0.8128 | Intermediate Similarity | NPC96405 |
0.8128 | Intermediate Similarity | NPC171409 |
0.8125 | Intermediate Similarity | NPC118121 |
0.8125 | Intermediate Similarity | NPC122463 |
0.8108 | Intermediate Similarity | NPC204446 |
0.8066 | Intermediate Similarity | NPC132385 |
0.8065 | Intermediate Similarity | NPC135549 |
0.8048 | Intermediate Similarity | NPC195268 |
0.8048 | Intermediate Similarity | NPC133140 |
0.8 | Intermediate Similarity | NPC49547 |
0.7974 | Intermediate Similarity | NPC470017 |
0.7973 | Intermediate Similarity | NPC55470 |
0.7965 | Intermediate Similarity | NPC216612 |
0.795 | Intermediate Similarity | NPC137353 |
0.794 | Intermediate Similarity | NPC470022 |
0.789 | Intermediate Similarity | NPC16452 |
0.789 | Intermediate Similarity | NPC36229 |
0.789 | Intermediate Similarity | NPC476581 |
0.787 | Intermediate Similarity | NPC246381 |
0.7824 | Intermediate Similarity | NPC476582 |
0.7824 | Intermediate Similarity | NPC4071 |
0.7824 | Intermediate Similarity | NPC476578 |
0.7797 | Intermediate Similarity | NPC174049 |
0.7759 | Intermediate Similarity | NPC134637 |
0.7752 | Intermediate Similarity | NPC31930 |
0.7741 | Intermediate Similarity | NPC208522 |
0.7738 | Intermediate Similarity | NPC193238 |
0.7719 | Intermediate Similarity | NPC54066 |
0.7692 | Intermediate Similarity | NPC471004 |
0.7679 | Intermediate Similarity | NPC220337 |
0.7673 | Intermediate Similarity | NPC318068 |
0.7658 | Intermediate Similarity | NPC308943 |
0.7657 | Intermediate Similarity | NPC72905 |
0.7644 | Intermediate Similarity | NPC202605 |
0.7644 | Intermediate Similarity | NPC112206 |
0.7635 | Intermediate Similarity | NPC107123 |
0.7634 | Intermediate Similarity | NPC290689 |
0.7632 | Intermediate Similarity | NPC473822 |
0.7625 | Intermediate Similarity | NPC142385 |
0.7615 | Intermediate Similarity | NPC23080 |
0.7615 | Intermediate Similarity | NPC193906 |
0.7611 | Intermediate Similarity | NPC129897 |
0.7581 | Intermediate Similarity | NPC191489 |
0.758 | Intermediate Similarity | NPC5374 |
0.7573 | Intermediate Similarity | NPC41501 |
0.7543 | Intermediate Similarity | NPC94842 |
0.751 | Intermediate Similarity | NPC302807 |
0.75 | Intermediate Similarity | NPC222561 |
0.746 | Intermediate Similarity | NPC315634 |
0.746 | Intermediate Similarity | NPC100734 |
0.746 | Intermediate Similarity | NPC88923 |
0.7455 | Intermediate Similarity | NPC71124 |
0.7454 | Intermediate Similarity | NPC312531 |
0.7453 | Intermediate Similarity | NPC206201 |
0.7437 | Intermediate Similarity | NPC255800 |
0.7437 | Intermediate Similarity | NPC96584 |
0.7431 | Intermediate Similarity | NPC254957 |
0.7426 | Intermediate Similarity | NPC201508 |
0.7425 | Intermediate Similarity | NPC477788 |
0.7419 | Intermediate Similarity | NPC303374 |
0.7397 | Intermediate Similarity | NPC148889 |
0.7397 | Intermediate Similarity | NPC146724 |
0.7395 | Intermediate Similarity | NPC204385 |
0.7393 | Intermediate Similarity | NPC122436 |
0.739 | Intermediate Similarity | NPC13603 |
0.7388 | Intermediate Similarity | NPC1608 |
0.738 | Intermediate Similarity | NPC232225 |
0.7371 | Intermediate Similarity | NPC473833 |
0.7366 | Intermediate Similarity | NPC207971 |
0.7355 | Intermediate Similarity | NPC253482 |
0.7349 | Intermediate Similarity | NPC85879 |
0.7349 | Intermediate Similarity | NPC475301 |
0.7349 | Intermediate Similarity | NPC249405 |
0.7349 | Intermediate Similarity | NPC53255 |
0.7349 | Intermediate Similarity | NPC326930 |
0.7344 | Intermediate Similarity | NPC235685 |
0.7336 | Intermediate Similarity | NPC475648 |
0.7333 | Intermediate Similarity | NPC268077 |
0.7331 | Intermediate Similarity | NPC473506 |
0.733 | Intermediate Similarity | NPC224928 |
0.7327 | Intermediate Similarity | NPC474009 |
0.7314 | Intermediate Similarity | NPC101350 |
0.7312 | Intermediate Similarity | NPC328928 |
0.7308 | Intermediate Similarity | NPC280799 |
0.7302 | Intermediate Similarity | NPC89549 |
0.73 | Intermediate Similarity | NPC475600 |
0.73 | Intermediate Similarity | NPC228377 |
0.73 | Intermediate Similarity | NPC476110 |
0.73 | Intermediate Similarity | NPC475631 |
0.73 | Intermediate Similarity | NPC87152 |
0.73 | Intermediate Similarity | NPC328186 |
0.73 | Intermediate Similarity | NPC477787 |
0.73 | Intermediate Similarity | NPC122968 |
0.7297 | Intermediate Similarity | NPC127085 |
0.7294 | Intermediate Similarity | NPC470042 |
0.7293 | Intermediate Similarity | NPC208284 |
0.7284 | Intermediate Similarity | NPC168922 |
0.728 | Intermediate Similarity | NPC475303 |
0.728 | Intermediate Similarity | NPC473689 |
0.728 | Intermediate Similarity | NPC292416 |
0.728 | Intermediate Similarity | NPC316841 |
0.728 | Intermediate Similarity | NPC474688 |
0.728 | Intermediate Similarity | NPC475596 |
0.7273 | Intermediate Similarity | NPC298449 |
0.7273 | Intermediate Similarity | NPC472061 |
0.7273 | Intermediate Similarity | NPC4421 |
0.7269 | Intermediate Similarity | NPC475644 |
0.7269 | Intermediate Similarity | NPC471190 |
0.7269 | Intermediate Similarity | NPC471977 |
0.7269 | Intermediate Similarity | NPC470486 |
0.7265 | Intermediate Similarity | NPC469439 |
0.7262 | Intermediate Similarity | NPC284685 |
0.7261 | Intermediate Similarity | NPC475406 |
0.7257 | Intermediate Similarity | NPC38961 |
0.7254 | Intermediate Similarity | NPC475844 |
0.7254 | Intermediate Similarity | NPC217554 |
0.7253 | Intermediate Similarity | NPC473089 |
0.7253 | Intermediate Similarity | NPC6576 |
0.7253 | Intermediate Similarity | NPC212768 |
0.7253 | Intermediate Similarity | NPC75600 |
0.7253 | Intermediate Similarity | NPC158020 |
0.7253 | Intermediate Similarity | NPC473115 |
0.725 | Intermediate Similarity | NPC244839 |
0.725 | Intermediate Similarity | NPC319880 |
0.725 | Intermediate Similarity | NPC320324 |
0.725 | Intermediate Similarity | NPC30456 |
0.7237 | Intermediate Similarity | NPC207873 |
0.7237 | Intermediate Similarity | NPC100573 |
0.7236 | Intermediate Similarity | NPC284141 |
0.7234 | Intermediate Similarity | NPC477903 |
0.7231 | Intermediate Similarity | NPC327904 |
0.7231 | Intermediate Similarity | NPC38959 |
0.7225 | Intermediate Similarity | NPC300156 |
0.7222 | Intermediate Similarity | NPC179704 |
0.722 | Intermediate Similarity | NPC329631 |
0.722 | Intermediate Similarity | NPC237702 |
0.721 | Intermediate Similarity | NPC246658 |
0.7208 | Intermediate Similarity | NPC476999 |
0.7208 | Intermediate Similarity | NPC260434 |
0.7203 | Intermediate Similarity | NPC144452 |
0.719 | Intermediate Similarity | NPC35208 |
0.719 | Intermediate Similarity | NPC327769 |
0.719 | Intermediate Similarity | NPC9482 |
0.7188 | Intermediate Similarity | NPC280714 |
0.7183 | Intermediate Similarity | NPC478083 |
0.7177 | Intermediate Similarity | NPC475315 |
0.7177 | Intermediate Similarity | NPC324619 |
0.7176 | Intermediate Similarity | NPC471978 |
0.7174 | Intermediate Similarity | NPC124086 |
0.7173 | Intermediate Similarity | NPC250807 |
0.7173 | Intermediate Similarity | NPC76565 |
0.7173 | Intermediate Similarity | NPC57797 |
0.7172 | Intermediate Similarity | NPC11408 |
0.7163 | Intermediate Similarity | NPC287588 |
0.7162 | Intermediate Similarity | NPC82548 |
0.7162 | Intermediate Similarity | NPC90185 |
0.716 | Intermediate Similarity | NPC471979 |
0.7155 | Intermediate Similarity | NPC211920 |
0.7155 | Intermediate Similarity | NPC324361 |
0.7155 | Intermediate Similarity | NPC146824 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC189903 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 |
---|---|---|---|
0.8235 | Intermediate Similarity | NPD3763 | Approved |
0.8211 | Intermediate Similarity | NPD3816 | Phase 1 |
0.8211 | Intermediate Similarity | NPD3815 | Phase 1 |
0.8048 | Intermediate Similarity | NPD3924 | Approved |
0.8048 | Intermediate Similarity | NPD3921 | Approved |
0.8048 | Intermediate Similarity | NPD3922 | Approved |
0.8048 | Intermediate Similarity | NPD3923 | Approved |
0.8033 | Intermediate Similarity | NPD4926 | Clinical (unspecified phase) |
0.7722 | Intermediate Similarity | NPD7885 | Phase 2 |
0.7722 | Intermediate Similarity | NPD7886 | Phase 2 |
0.7714 | Intermediate Similarity | NPD8091 | Phase 3 |
0.7615 | Intermediate Similarity | NPD6790 | Phase 1 |
0.7611 | Intermediate Similarity | NPD7571 | Clinical (unspecified phase) |
0.7581 | Intermediate Similarity | NPD7708 | Approved |
0.7572 | Intermediate Similarity | NPD8350 | Clinical (unspecified phase) |
0.7566 | Intermediate Similarity | NPD7069 | Discontinued |
0.7542 | Intermediate Similarity | NPD4885 | Approved |
0.7541 | Intermediate Similarity | NPD6525 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD5801 | Clinical (unspecified phase) |
0.7524 | Intermediate Similarity | NPD3920 | Phase 2 |
0.751 | Intermediate Similarity | NPD1483 | Discontinued |
0.749 | Intermediate Similarity | NPD5805 | Approved |
0.746 | Intermediate Similarity | NPD7803 | Approved |
0.7437 | Intermediate Similarity | NPD6494 | Phase 2 |
0.7414 | Intermediate Similarity | NPD6242 | Discontinued |
0.741 | Intermediate Similarity | NPD7862 | Clinical (unspecified phase) |
0.7398 | Intermediate Similarity | NPD5482 | Discontinued |
0.7336 | Intermediate Similarity | NPD5866 | Approved |
0.7328 | Intermediate Similarity | NPD7395 | Discontinued |
0.7328 | Intermediate Similarity | NPD6568 | Discontinued |
0.7306 | Intermediate Similarity | NPD5483 | Clinical (unspecified phase) |
0.7281 | Intermediate Similarity | NPD6257 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD7956 | Approved |
0.7262 | Intermediate Similarity | NPD7955 | Approved |
0.7261 | Intermediate Similarity | NPD6963 | Approved |
0.7261 | Intermediate Similarity | NPD6964 | Approved |
0.7243 | Intermediate Similarity | NPD6727 | Phase 2 |
0.722 | Intermediate Similarity | NPD5040 | Clinical (unspecified phase) |
0.722 | Intermediate Similarity | NPD6741 | Clinical (unspecified phase) |
0.721 | Intermediate Similarity | NPD4989 | Phase 2 |
0.7206 | Intermediate Similarity | NPD5488 | Discontinued |
0.7189 | Intermediate Similarity | NPD4889 | Approved |
0.7184 | Intermediate Similarity | NPD7417 | Discontinued |
0.7179 | Intermediate Similarity | NPD4429 | Discontinued |
0.7168 | Intermediate Similarity | NPD6477 | Clinical (unspecified phase) |
0.7167 | Intermediate Similarity | NPD4952 | Phase 3 |
0.7154 | Intermediate Similarity | NPD6716 | Phase 1 |
0.7143 | Intermediate Similarity | NPD2921 | Clinical (unspecified phase) |
0.7137 | Intermediate Similarity | NPD6460 | Clinical (unspecified phase) |
0.7137 | Intermediate Similarity | NPD3217 | Phase 2 |
0.7137 | Intermediate Similarity | NPD3326 | Clinical (unspecified phase) |
0.713 | Intermediate Similarity | NPD7414 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD5429 | Discontinued |
0.7098 | Intermediate Similarity | NPD6530 | Approved |
0.7098 | Intermediate Similarity | NPD6531 | Approved |
0.7095 | Intermediate Similarity | NPD8052 | Clinical (unspecified phase) |
0.7078 | Intermediate Similarity | NPD4373 | Phase 2 |
0.7071 | Intermediate Similarity | NPD6247 | Clinical (unspecified phase) |
0.7069 | Intermediate Similarity | NPD7927 | Clinical (unspecified phase) |
0.7054 | Intermediate Similarity | NPD5450 | Discontinued |
0.7052 | Intermediate Similarity | NPD7588 | Discontinued |
0.7046 | Intermediate Similarity | NPD8479 | Phase 2 |
0.7034 | Intermediate Similarity | NPD3354 | Phase 2 |
0.7031 | Intermediate Similarity | NPD6228 | Discontinued |
0.7026 | Intermediate Similarity | NPD5914 | Approved |
0.7026 | Intermediate Similarity | NPD4997 | Clinical (unspecified phase) |
0.7025 | Intermediate Similarity | NPD5022 | Discontinued |
0.702 | Intermediate Similarity | NPD7169 | Suspended |
0.702 | Intermediate Similarity | NPD3006 | Discontinued |
0.7016 | Intermediate Similarity | NPD6517 | Phase 3 |
0.7013 | Intermediate Similarity | NPD5658 | Approved |
0.7012 | Intermediate Similarity | NPD3259 | Approved |
0.7009 | Intermediate Similarity | NPD4418 | Discontinued |
0.6987 | Remote Similarity | NPD5513 | Phase 2 |
0.6987 | Remote Similarity | NPD2285 | Clinical (unspecified phase) |
0.6977 | Remote Similarity | NPD1923 | Clinical (unspecified phase) |
0.6972 | Remote Similarity | NPD3386 | Phase 2 |
0.6971 | Remote Similarity | NPD7426 | Phase 1 |
0.6971 | Remote Similarity | NPD3263 | Phase 3 |
0.696 | Remote Similarity | NPD6230 | Discontinued |
0.6958 | Remote Similarity | NPD7278 | Phase 2 |
0.6958 | Remote Similarity | NPD7279 | Phase 2 |
0.6957 | Remote Similarity | NPD3946 | Clinical (unspecified phase) |
0.6947 | Remote Similarity | NPD5459 | Phase 2 |
0.694 | Remote Similarity | NPD4859 | Phase 1 |
0.6933 | Remote Similarity | NPD5519 | Discontinued |
0.6932 | Remote Similarity | NPD8468 | Phase 2 |
0.693 | Remote Similarity | NPD6219 | Discontinued |
0.6926 | Remote Similarity | NPD7010 | Phase 3 |
0.6926 | Remote Similarity | NPD6962 | Phase 2 |
0.6907 | Remote Similarity | NPD3257 | Approved |
0.6891 | Remote Similarity | NPD5632 | Approved |
0.6883 | Remote Similarity | NPD5891 | Approved |
0.6878 | Remote Similarity | NPD8149 | Discontinued |
0.6877 | Remote Similarity | NPD4558 | Phase 2 |
0.6875 | Remote Similarity | NPD4923 | Phase 1 |
0.6872 | Remote Similarity | NPD7268 | Clinical (unspecified phase) |
0.6872 | Remote Similarity | NPD7994 | Phase 2 |
0.687 | Remote Similarity | NPD7558 | Phase 2 |
0.6867 | Remote Similarity | NPD8016 | Phase 3 |
0.6867 | Remote Similarity | NPD7467 | Discontinued |
0.6867 | Remote Similarity | NPD8017 | Clinical (unspecified phase) |
0.6863 | Remote Similarity | NPD7859 | Phase 2 |
0.6857 | Remote Similarity | NPD1505 | Phase 2 |
0.6853 | Remote Similarity | NPD5530 | Phase 1 |
0.6847 | Remote Similarity | NPD4375 | Approved |
0.6846 | Remote Similarity | NPD6160 | Clinical (unspecified phase) |
0.6844 | Remote Similarity | NPD6569 | Phase 2 |
0.6844 | Remote Similarity | NPD7710 | Clinical (unspecified phase) |
0.6833 | Remote Similarity | NPD7180 | Phase 3 |
0.6833 | Remote Similarity | NPD5930 | Phase 3 |
0.6833 | Remote Similarity | NPD5850 | Phase 3 |
0.6832 | Remote Similarity | NPD7673 | Phase 3 |
0.6831 | Remote Similarity | NPD5640 | Discontinued |
0.683 | Remote Similarity | NPD6281 | Approved |
0.6824 | Remote Similarity | NPD6503 | Clinical (unspecified phase) |
0.6824 | Remote Similarity | NPD7222 | Phase 2 |
0.6822 | Remote Similarity | NPD7225 | Discontinued |
0.681 | Remote Similarity | NPD4037 | Approved |
0.681 | Remote Similarity | NPD4038 | Approved |
0.681 | Remote Similarity | NPD4122 | Approved |
0.681 | Remote Similarity | NPD31 | Approved |
0.681 | Remote Similarity | NPD4039 | Approved |
0.681 | Remote Similarity | NPD4036 | Approved |
0.681 | Remote Similarity | NPD4033 | Approved |
0.681 | Remote Similarity | NPD4034 | Approved |
0.681 | Remote Similarity | NPD32 | Approved |
0.681 | Remote Similarity | NPD4035 | Approved |
0.6806 | Remote Similarity | NPD7924 | Phase 2 |
0.6806 | Remote Similarity | NPD7925 | Phase 2 |
0.6806 | Remote Similarity | NPD1078 | Clinical (unspecified phase) |
0.6804 | Remote Similarity | NPD1620 | Clinical (unspecified phase) |
0.68 | Remote Similarity | NPD2334 | Discontinued |
0.6798 | Remote Similarity | NPD8100 | Phase 3 |
0.6792 | Remote Similarity | NPD3258 | Approved |
0.6792 | Remote Similarity | NPD6974 | Phase 3 |
0.6786 | Remote Similarity | NPD7233 | Approved |
0.6786 | Remote Similarity | NPD7234 | Approved |
0.6784 | Remote Similarity | NPD5975 | Clinical (unspecified phase) |
0.6783 | Remote Similarity | NPD4396 | Clinical (unspecified phase) |
0.6781 | Remote Similarity | NPD5601 | Phase 2 |
0.6776 | Remote Similarity | NPD7555 | Discontinued |
0.6772 | Remote Similarity | NPD8279 | Clinical (unspecified phase) |
0.6769 | Remote Similarity | NPD5867 | Clinical (unspecified phase) |
0.6765 | Remote Similarity | NPD7538 | Clinical (unspecified phase) |
0.6763 | Remote Similarity | NPD6745 | Discontinued |
0.676 | Remote Similarity | NPD6825 | Phase 1 |
0.6754 | Remote Similarity | NPD5512 | Phase 3 |
0.6754 | Remote Similarity | NPD6550 | Discontinued |
0.6749 | Remote Similarity | NPD7547 | Clinical (unspecified phase) |
0.6748 | Remote Similarity | NPD7567 | Approved |
0.6747 | Remote Similarity | NPD7853 | Phase 2 |
0.6746 | Remote Similarity | NPD4876 | Phase 3 |
0.6746 | Remote Similarity | NPD4875 | Phase 3 |
0.674 | Remote Similarity | NPD1038 | Approved |
0.674 | Remote Similarity | NPD4551 | Phase 2 |
0.674 | Remote Similarity | NPD1304 | Clinical (unspecified phase) |
0.6736 | Remote Similarity | NPD5612 | Discontinued |
0.6736 | Remote Similarity | NPD2433 | Clinical (unspecified phase) |
0.6735 | Remote Similarity | NPD4328 | Approved |
0.6735 | Remote Similarity | NPD6553 | Clinical (unspecified phase) |
0.6735 | Remote Similarity | NPD4845 | Discontinued |
0.6724 | Remote Similarity | NPD6975 | Discontinued |
0.672 | Remote Similarity | NPD4958 | Clinical (unspecified phase) |
0.672 | Remote Similarity | NPD4846 | Phase 2 |
0.6719 | Remote Similarity | NPD8101 | Phase 3 |
0.6713 | Remote Similarity | NPD6872 | Clinical (unspecified phase) |
0.6709 | Remote Similarity | NPD2060 | Approved |
0.6709 | Remote Similarity | NPD7703 | Clinical (unspecified phase) |
0.6709 | Remote Similarity | NPD6567 | Clinical (unspecified phase) |
0.6708 | Remote Similarity | NPD6824 | Clinical (unspecified phase) |
0.6707 | Remote Similarity | NPD7807 | Clinical (unspecified phase) |
0.6706 | Remote Similarity | NPD8358 | Approved |
0.6706 | Remote Similarity | NPD6276 | Discontinued |
0.6706 | Remote Similarity | NPD3328 | Phase 2 |
0.6705 | Remote Similarity | NPD5532 | Phase 2 |
0.6705 | Remote Similarity | NPD8463 | Approved |
0.6698 | Remote Similarity | NPD2782 | Approved |
0.6698 | Remote Similarity | NPD2780 | Approved |
0.6696 | Remote Similarity | NPD4420 | Approved |
0.6695 | Remote Similarity | NPD4667 | Clinical (unspecified phase) |
0.6694 | Remote Similarity | NPD7858 | Clinical (unspecified phase) |
0.6694 | Remote Similarity | NPD5070 | Clinical (unspecified phase) |
0.6693 | Remote Similarity | NPD7729 | Clinical (unspecified phase) |
0.668 | Remote Similarity | NPD5479 | Discontinued |
0.668 | Remote Similarity | NPD8102 | Discontinued |
0.6679 | Remote Similarity | NPD7690 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD3394 | Approved |
0.6667 | Remote Similarity | NPD3389 | Approved |
0.6667 | Remote Similarity | NPD6298 | Discontinued |
0.6667 | Remote Similarity | NPD3393 | Approved |
0.6667 | Remote Similarity | NPD3947 | Discontinued |
0.6667 | Remote Similarity | NPD4118 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD4795 | Phase 2 |
0.6667 | Remote Similarity | NPD7689 | Approved |
0.6667 | Remote Similarity | NPD6361 | Phase 2 |
0.6667 | Remote Similarity | NPD6138 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD6987 | Phase 1 |
0.6653 | Remote Similarity | NPD3925 | Approved |
0.6653 | Remote Similarity | NPD2739 | 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.