Molecular Weight:   | 267.13 |
Volume:   | 281.121 |
LogP:   | 1.913 |
LogD:   | 2.428 |
LogS:   | -1.521 |
# Rotatable Bonds:   | 1 |
TPSA:   | 41.49 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 2 |
# Rings:   | 4 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.835 |
Synthetic Accessibility Score:   | 3.028 |
Fsp3:   | 0.294 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.099 |
MDCK Permeability:   | 1.794732452253811e-05 |
Pgp-inhibitor:   | 0.007 |
Pgp-substrate:   | 0.982 |
Human Intestinal Absorption (HIA):   | 0.004 |
20% Bioavailability (F20%):   | 0.015 |
30% Bioavailability (F30%):   | 0.088 |
Blood-Brain-Barrier Penetration (BBB):   | 0.99 |
Plasma Protein Binding (PPB):   | 73.71187591552734% |
Volume Distribution (VD):   | 2.094 |
Pgp-substrate:   | 16.161724090576172% |
CYP1A2-inhibitor:   | 0.821 |
CYP1A2-substrate:   | 0.615 |
CYP2C19-inhibitor:   | 0.125 |
CYP2C19-substrate:   | 0.694 |
CYP2C9-inhibitor:   | 0.011 |
CYP2C9-substrate:   | 0.386 |
CYP2D6-inhibitor:   | 0.875 |
CYP2D6-substrate:   | 0.909 |
CYP3A4-inhibitor:   | 0.076 |
CYP3A4-substrate:   | 0.714 |
Clearance (CL):   | 3.808 |
Half-life (T1/2):   | 0.331 |
hERG Blockers:   | 0.557 |
Human Hepatotoxicity (H-HT):   | 0.318 |
Drug-inuced Liver Injury (DILI):   | 0.273 |
AMES Toxicity:   | 0.869 |
Rat Oral Acute Toxicity:   | 0.816 |
Maximum Recommended Daily Dose:   | 0.97 |
Skin Sensitization:   | 0.494 |
Carcinogencity:   | 0.045 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.012 |
Respiratory Toxicity:   | 0.901 |
Natural Product ID:   | NPC35627 |
Common Name*:   | (-)-Asimilobine |
IUPAC Name:   | (6aR)-1-methoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2-ol |
Synonyms:   | |
Standard InCHIKey:   | NBDNEUOVIJYCGZ-CYBMUJFWSA-N |
Standard InCHI:   | InChI=1S/C17H17NO2/c1-20-17-14(19)9-11-6-7-18-13-8-10-4-2-3-5-12(10)16(17)15(11)13/h2-5,9,13,18-19H,6-8H2,1H3/t13-/m1/s1 |
SMILES:   | COc1c(O)cc2c3c1c1ccccc1C[C@H]3NCC2 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL469423 |
PubChem CID:   |
160875 |
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 |
---|---|---|---|---|---|---|---|---|
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | stem wood | n.a. | DOI[10.1021/np100247r] |
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | flowers | n.a. | n.a. |
PMID[10075775] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10395501] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10425140] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10479331] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[15387664] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[15568797] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1659613] |
NPO686 | Magnolia x soulangiana | Hybrid Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16989531] |
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] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18524603] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | Stems; Barks | n.a. | n.a. |
PMID[19086868] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | stem | Taipei Botanical Garden, Taipei, Taiwan, China | 2006-MAR |
PMID[20828184] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21443171] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21625478] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23501116] |
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] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | fruits | n.a. | n.a. |
PMID[25499882] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | San Antonio, Texas | 2004-JUN |
PMID[25685941] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | leaves and branches | n.a. | n.a. |
PMID[25685941] |
NPO17612 | Xanthium sibiricum | Species | Asteraceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[26110443] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26238319] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27617953] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[28257196] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28485933] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[29924604] |
NPO22151 | Stephania pierrei | Species | Menispermaceae | Eukaryota | tubers | n.a. | n.a. |
PMID[8254346] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | Suriname rainforest | n.a. |
PMID[9428162] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9584397] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9599260] |
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] |
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] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17612 | Xanthium sibiricum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17612 | Xanthium sibiricum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6333 | Annona glabra | Species | Annonaceae | 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] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | 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] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | 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] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17612 | Xanthium sibiricum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | 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] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | 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] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO5986 | Ziziphus jujuba | Species | Rhamnaceae | 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] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO17612 | Xanthium sibiricum | Species | Asteraceae | 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] |
NPO18927 | Clinacanthus nutans | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17296 | Beesia calthifolia | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16135 | Pestalotiopsis oenotherae | Species | Sporocadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4368 | Magnolia officinalis | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16325 | Sideritis dasygnaphala | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19709 | Pseudocyphellaria australiensis | Species | Lobariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19170 | Lasianthaea podocephala | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19436 | Annona cherimola | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13358 | Piper brachystachyum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14233 | Ormosia dasycarpa | Species | Limoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22151 | Stephania pierrei | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11164 | Renealmia alpinia | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15887 | Absidia orchidis | Species | Cunninghamellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18602 | Melampodium leucanthum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11646 | Morella pensylvanica | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17230 | Psidium acutangulum | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18348 | Crotalaria stolzii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17612 | Xanthium sibiricum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO686 | Magnolia x soulangiana | Hybrid Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12914 | Sarcophyton flexuosum | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16308 | Citrus wilsonii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8172 | Emericellopsis minima | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO29531 | Lupinus cosentinii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18676 | Clerodendrum trichotomum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19242 | Eucalyptus albens | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15802 | Papaver pseudocanescens | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18533 | Delisea elegans | Species | Bonnemaisoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17354 | Micromonospora echinospora | Species | Micromonosporaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13737 | Tephroseris kirilowii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19371 | Costasiella ocellifera | Species | Costasiellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18169 | Creosphaeria sassafras | Species | Xylariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5455 | Euploca racemosa | Species | Heliotropiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17759 | Rhododendron mucronulatum | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18048 | Phlomis crinita | Species | Lamiaceae | 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] |
NPO12223 | Stellaria media | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11373 | 0nomuraea spiralis | Species | Streptosporangiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17630 | Helenium integrifolium | 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] |
NPO11081 | Baccharis grandicapitulata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO968 | Artemisia pectinata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12870 | Curcuma aeruginosa | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18765 | Juniperus scopulorum | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17499 | Bursera kerberi | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25370 | Botrychium ternatum | Species | Ophioglossaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19083 | Alstonia angustiloba | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16981 | Gutierrezia dracunculoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6333 | Annona glabra | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19572 | Pellacalyx axillaris | Species | Rhizophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15127 | Senecio congestus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9906 | Zephyranthes flava | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1783 | Euonymus fortunei | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18262 | Aspergillus microcysticus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12992 | Shigella boydii | Species | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19769 | Boschniakia rossica | Species | Orobanchaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11967 | Delphinium giraldii | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13646 | Phlebia strigosozonata | Species | Meruliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17114 | Streptomyces melanogenes | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17964 | Aspergillus subolivaceus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11791 | Magnolia obovata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18424 | Selinum libanotis | Species | Apiaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT453 | Cell Line | HT-1080 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT91 | Cell Line | KB | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT168 | Cell Line | P388 | Mus musculus | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT762 | Cell Line | A-431 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT858 | Cell Line | LNCaP | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT133 | Cell Line | ZR-75-1 | Homo sapiens | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT66 | Individual Protein | Acetylcholinesterase | Electrophorus electricus | IC50 | > | 100000.0 | nM | PMID[527895] |
NPT204 | Individual Protein | Acetylcholinesterase | Homo sapiens | IC50 | > | 100000.0 | nM | PMID[527895] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | > | 20.0 | ug ml-1 | PMID[527894] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | ED50 | = | 950.0 | ng/ml | PMID[527894] |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | ED50 | = | 470.0 | ng/ml | PMID[527894] |
NPT2 | Others | Unspecified | Ratio ED50 | > | 21.0 | n.a. | PMID[527894] | |
NPT2 | Others | Unspecified | Ratio ED50 | > | 42.0 | n.a. | PMID[527894] | |
NPT67 | Individual Protein | Cholinesterase | Equus caballus | IC50 | > | 100000.0 | nM | PMID[527895] |
☑ 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 NPC35627 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 | NPC81247 |
1.0 | High Similarity | NPC476573 |
0.9684 | High Similarity | NPC477020 |
0.9684 | High Similarity | NPC66341 |
0.9684 | High Similarity | NPC192135 |
0.9682 | High Similarity | NPC69712 |
0.9682 | High Similarity | NPC477562 |
0.9682 | High Similarity | NPC26240 |
0.961 | High Similarity | NPC27410 |
0.961 | High Similarity | NPC166014 |
0.9542 | High Similarity | NPC126519 |
0.9542 | High Similarity | NPC203784 |
0.9542 | High Similarity | NPC170503 |
0.9444 | High Similarity | NPC474507 |
0.9441 | High Similarity | NPC173416 |
0.9441 | High Similarity | NPC476577 |
0.9441 | High Similarity | NPC148709 |
0.9363 | High Similarity | NPC324144 |
0.9313 | High Similarity | NPC152212 |
0.9308 | High Similarity | NPC474931 |
0.9308 | High Similarity | NPC145832 |
0.9308 | High Similarity | NPC81218 |
0.9308 | High Similarity | NPC306555 |
0.9308 | High Similarity | NPC117188 |
0.9308 | High Similarity | NPC205421 |
0.9308 | High Similarity | NPC158376 |
0.9308 | High Similarity | NPC12053 |
0.9304 | High Similarity | NPC136508 |
0.9304 | High Similarity | NPC212794 |
0.9304 | High Similarity | NPC13504 |
0.9304 | High Similarity | NPC78222 |
0.9304 | High Similarity | NPC196447 |
0.9304 | High Similarity | NPC96603 |
0.9304 | High Similarity | NPC253043 |
0.9304 | High Similarity | NPC477563 |
0.9304 | High Similarity | NPC306843 |
0.9286 | High Similarity | NPC2295 |
0.9286 | High Similarity | NPC477564 |
0.9281 | High Similarity | NPC76213 |
0.9281 | High Similarity | NPC277669 |
0.9273 | High Similarity | NPC135772 |
0.9268 | High Similarity | NPC477561 |
0.9268 | High Similarity | NPC155442 |
0.9268 | High Similarity | NPC312918 |
0.9268 | High Similarity | NPC476574 |
0.9241 | High Similarity | NPC1229 |
0.9156 | High Similarity | NPC326316 |
0.9156 | High Similarity | NPC81733 |
0.915 | High Similarity | NPC207824 |
0.915 | High Similarity | NPC60538 |
0.9141 | High Similarity | NPC477558 |
0.9125 | High Similarity | NPC86144 |
0.9125 | High Similarity | NPC304659 |
0.9074 | High Similarity | NPC168753 |
0.9074 | High Similarity | NPC118274 |
0.9068 | High Similarity | NPC298979 |
0.9018 | High Similarity | NPC239775 |
0.9 | High Similarity | NPC189470 |
0.8994 | High Similarity | NPC476576 |
0.8994 | High Similarity | NPC186546 |
0.8951 | High Similarity | NPC204947 |
0.8916 | High Similarity | NPC320223 |
0.8916 | High Similarity | NPC114364 |
0.8909 | High Similarity | NPC128560 |
0.8909 | High Similarity | NPC199465 |
0.8909 | High Similarity | NPC229166 |
0.8903 | High Similarity | NPC477565 |
0.8903 | High Similarity | NPC103379 |
0.8896 | High Similarity | NPC191376 |
0.8896 | High Similarity | NPC179825 |
0.8896 | High Similarity | NPC321505 |
0.8868 | High Similarity | NPC476572 |
0.8868 | High Similarity | NPC79328 |
0.8861 | High Similarity | NPC39701 |
0.8861 | High Similarity | NPC54379 |
0.8861 | High Similarity | NPC249797 |
0.8861 | High Similarity | NPC127674 |
0.8861 | High Similarity | NPC278799 |
0.8861 | High Similarity | NPC99659 |
0.8861 | High Similarity | NPC207757 |
0.8861 | High Similarity | NPC184026 |
0.8861 | High Similarity | NPC5238 |
0.8861 | High Similarity | NPC204828 |
0.8861 | High Similarity | NPC469817 |
0.8861 | High Similarity | NPC276588 |
0.8861 | High Similarity | NPC325871 |
0.8861 | High Similarity | NPC172765 |
0.8861 | High Similarity | NPC110416 |
0.8861 | High Similarity | NPC189266 |
0.8861 | High Similarity | NPC295691 |
0.8861 | High Similarity | NPC193949 |
0.8861 | High Similarity | NPC2413 |
0.8841 | High Similarity | NPC6152 |
0.8839 | High Similarity | NPC476571 |
0.8839 | High Similarity | NPC147390 |
0.8839 | High Similarity | NPC246587 |
0.8839 | High Similarity | NPC135538 |
0.8839 | High Similarity | NPC428 |
0.8839 | High Similarity | NPC24233 |
0.8824 | High Similarity | NPC294249 |
0.8824 | High Similarity | NPC57036 |
0.882 | High Similarity | NPC60186 |
0.8795 | High Similarity | NPC329969 |
0.8774 | High Similarity | NPC476151 |
0.8766 | High Similarity | NPC185838 |
0.8758 | High Similarity | NPC266753 |
0.8758 | High Similarity | NPC306902 |
0.8758 | High Similarity | NPC160298 |
0.8758 | High Similarity | NPC232924 |
0.8758 | High Similarity | NPC477559 |
0.8757 | High Similarity | NPC476575 |
0.8726 | High Similarity | NPC192768 |
0.8726 | High Similarity | NPC88249 |
0.8726 | High Similarity | NPC97221 |
0.8726 | High Similarity | NPC220858 |
0.8726 | High Similarity | NPC151895 |
0.8712 | High Similarity | NPC284183 |
0.8712 | High Similarity | NPC4138 |
0.8712 | High Similarity | NPC121275 |
0.8688 | High Similarity | NPC186063 |
0.8688 | High Similarity | NPC29647 |
0.8675 | High Similarity | NPC475215 |
0.8675 | High Similarity | NPC108434 |
0.8671 | High Similarity | NPC475754 |
0.8647 | High Similarity | NPC116284 |
0.8639 | High Similarity | NPC267408 |
0.8631 | High Similarity | NPC112575 |
0.8616 | High Similarity | NPC26601 |
0.8606 | High Similarity | NPC210140 |
0.8598 | High Similarity | NPC225774 |
0.8598 | High Similarity | NPC209377 |
0.8596 | High Similarity | NPC276674 |
0.8596 | High Similarity | NPC33902 |
0.8588 | High Similarity | NPC32413 |
0.8588 | High Similarity | NPC474506 |
0.858 | High Similarity | NPC23219 |
0.8545 | High Similarity | NPC476432 |
0.8545 | High Similarity | NPC219341 |
0.8545 | High Similarity | NPC193853 |
0.8545 | High Similarity | NPC195392 |
0.8545 | High Similarity | NPC223077 |
0.8545 | High Similarity | NPC56887 |
0.8545 | High Similarity | NPC24264 |
0.8529 | High Similarity | NPC470879 |
0.8529 | High Similarity | NPC126284 |
0.8529 | High Similarity | NPC258695 |
0.8514 | High Similarity | NPC117717 |
0.8506 | High Similarity | NPC470925 |
0.8503 | High Similarity | NPC109925 |
0.8497 | Intermediate Similarity | NPC211468 |
0.8497 | Intermediate Similarity | NPC170170 |
0.8497 | Intermediate Similarity | NPC219233 |
0.8494 | Intermediate Similarity | NPC247389 |
0.8485 | Intermediate Similarity | NPC238530 |
0.8485 | Intermediate Similarity | NPC16805 |
0.8485 | Intermediate Similarity | NPC167546 |
0.8485 | Intermediate Similarity | NPC302527 |
0.8485 | Intermediate Similarity | NPC232514 |
0.8485 | Intermediate Similarity | NPC134858 |
0.8485 | Intermediate Similarity | NPC276944 |
0.8443 | Intermediate Similarity | NPC241055 |
0.8442 | Intermediate Similarity | NPC323123 |
0.8442 | Intermediate Similarity | NPC314682 |
0.8434 | Intermediate Similarity | NPC264850 |
0.8434 | Intermediate Similarity | NPC13916 |
0.8431 | Intermediate Similarity | NPC253429 |
0.843 | Intermediate Similarity | NPC248642 |
0.843 | Intermediate Similarity | NPC275132 |
0.8428 | Intermediate Similarity | NPC219162 |
0.8428 | Intermediate Similarity | NPC92541 |
0.8424 | Intermediate Similarity | NPC233650 |
0.8418 | Intermediate Similarity | NPC210437 |
0.8418 | Intermediate Similarity | NPC51957 |
0.8418 | Intermediate Similarity | NPC476144 |
0.8418 | Intermediate Similarity | NPC16107 |
0.8418 | Intermediate Similarity | NPC106295 |
0.8409 | Intermediate Similarity | NPC478093 |
0.84 | Intermediate Similarity | NPC82763 |
0.8391 | Intermediate Similarity | NPC320088 |
0.8387 | Intermediate Similarity | NPC188163 |
0.8387 | Intermediate Similarity | NPC474915 |
0.8387 | Intermediate Similarity | NPC328750 |
0.8387 | Intermediate Similarity | NPC213206 |
0.8385 | Intermediate Similarity | NPC470924 |
0.8383 | Intermediate Similarity | NPC210918 |
0.8382 | Intermediate Similarity | NPC156576 |
0.8373 | Intermediate Similarity | NPC24465 |
0.8373 | Intermediate Similarity | NPC168409 |
0.8365 | Intermediate Similarity | NPC7467 |
0.8362 | Intermediate Similarity | NPC473589 |
0.8362 | Intermediate Similarity | NPC30182 |
0.8362 | Intermediate Similarity | NPC478092 |
0.8362 | Intermediate Similarity | NPC478091 |
0.8354 | Intermediate Similarity | NPC111485 |
0.8323 | Intermediate Similarity | NPC240841 |
0.8323 | Intermediate Similarity | NPC317272 |
0.8323 | Intermediate Similarity | NPC42549 |
0.8323 | Intermediate Similarity | NPC124657 |
0.8323 | Intermediate Similarity | NPC256012 |
0.8323 | Intermediate Similarity | NPC250846 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC35627 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 |
---|---|---|---|
0.8831 | High Similarity | NPD2421 | Approved |
0.8831 | High Similarity | NPD2420 | Approved |
0.8766 | High Similarity | NPD2422 | Clinical (unspecified phase) |
0.8766 | High Similarity | NPD3845 | Phase 1 |
0.8418 | Intermediate Similarity | NPD4584 | Approved |
0.8387 | Intermediate Similarity | NPD4664 | Clinical (unspecified phase) |
0.8333 | Intermediate Similarity | NPD2489 | Approved |
0.8333 | Intermediate Similarity | NPD27 | Approved |
0.8282 | Intermediate Similarity | NPD7298 | Approved |
0.8242 | Intermediate Similarity | NPD4581 | Clinical (unspecified phase) |
0.8225 | Intermediate Similarity | NPD2898 | Approved |
0.8214 | Intermediate Similarity | NPD3051 | Approved |
0.8199 | Intermediate Similarity | NPD6030 | Approved |
0.8199 | Intermediate Similarity | NPD6031 | Approved |
0.8166 | Intermediate Similarity | NPD2970 | Approved |
0.8166 | Intermediate Similarity | NPD2969 | Approved |
0.8141 | Intermediate Similarity | NPD1632 | Clinical (unspecified phase) |
0.8113 | Intermediate Similarity | NPD5241 | Discontinued |
0.8095 | Intermediate Similarity | NPD7201 | Clinical (unspecified phase) |
0.8011 | Intermediate Similarity | NPD8053 | Approved |
0.8011 | Intermediate Similarity | NPD8054 | Approved |
0.8 | Intermediate Similarity | NPD4010 | Discontinued |
0.8 | Intermediate Similarity | NPD8453 | Clinical (unspecified phase) |
0.7978 | Intermediate Similarity | NPD7906 | Approved |
0.7976 | Intermediate Similarity | NPD7832 | Clinical (unspecified phase) |
0.7976 | Intermediate Similarity | NPD7831 | Phase 2 |
0.7976 | Intermediate Similarity | NPD7833 | Phase 2 |
0.7955 | Intermediate Similarity | NPD4577 | Approved |
0.7955 | Intermediate Similarity | NPD4578 | Approved |
0.7879 | Intermediate Similarity | NPD4017 | Approved |
0.7853 | Intermediate Similarity | NPD7313 | Approved |
0.7853 | Intermediate Similarity | NPD3534 | Clinical (unspecified phase) |
0.7853 | Intermediate Similarity | NPD7312 | Approved |
0.7853 | Intermediate Similarity | NPD7310 | Approved |
0.7853 | Intermediate Similarity | NPD1754 | Clinical (unspecified phase) |
0.7853 | Intermediate Similarity | NPD7311 | Approved |
0.7821 | Intermediate Similarity | NPD4663 | Approved |
0.7809 | Intermediate Similarity | NPD7309 | Approved |
0.7798 | Intermediate Similarity | NPD6818 | Clinical (unspecified phase) |
0.779 | Intermediate Similarity | NPD2490 | Approved |
0.779 | Intermediate Similarity | NPD2488 | Approved |
0.7784 | Intermediate Similarity | NPD6297 | Approved |
0.7784 | Intermediate Similarity | NPD4772 | Phase 2 |
0.7784 | Intermediate Similarity | NPD4773 | Phase 2 |
0.7778 | Intermediate Similarity | NPD5160 | Discontinued |
0.7764 | Intermediate Similarity | NPD3060 | Approved |
0.7712 | Intermediate Similarity | NPD3053 | Approved |
0.7712 | Intermediate Similarity | NPD3055 | Approved |
0.7707 | Intermediate Similarity | NPD3109 | Approved |
0.7707 | Intermediate Similarity | NPD3110 | Approved |
0.7697 | Intermediate Similarity | NPD3647 | Clinical (unspecified phase) |
0.7692 | Intermediate Similarity | NPD2977 | Approved |
0.7692 | Intermediate Similarity | NPD2978 | Approved |
0.7683 | Intermediate Similarity | NPD7598 | Phase 2 |
0.7651 | Intermediate Similarity | NPD3640 | Phase 3 |
0.7651 | Intermediate Similarity | NPD4727 | Phase 1 |
0.7651 | Intermediate Similarity | NPD3641 | Approved |
0.7651 | Intermediate Similarity | NPD3639 | Approved |
0.7627 | Intermediate Similarity | NPD7479 | Phase 2 |
0.7625 | Intermediate Similarity | NPD6028 | Clinical (unspecified phase) |
0.7625 | Intermediate Similarity | NPD6029 | Clinical (unspecified phase) |
0.7614 | Intermediate Similarity | NPD8099 | Discontinued |
0.7614 | Intermediate Similarity | NPD8251 | Approved |
0.7614 | Intermediate Similarity | NPD8252 | Approved |
0.7611 | Intermediate Similarity | NPD6851 | Approved |
0.7611 | Intermediate Similarity | NPD6853 | Approved |
0.7602 | Intermediate Similarity | NPD6788 | Approved |
0.76 | Intermediate Similarity | NPD4481 | Phase 3 |
0.7593 | Intermediate Similarity | NPD4256 | Phase 2 |
0.7593 | Intermediate Similarity | NPD4257 | Approved |
0.758 | Intermediate Similarity | NPD2028 | Clinical (unspecified phase) |
0.7572 | Intermediate Similarity | NPD4666 | Phase 3 |
0.7571 | Intermediate Similarity | NPD4873 | Discontinued |
0.7571 | Intermediate Similarity | NPD42 | Phase 2 |
0.7571 | Intermediate Similarity | NPD8156 | Discontinued |
0.7571 | Intermediate Similarity | NPD6042 | Phase 2 |
0.7546 | Intermediate Similarity | NPD4162 | Approved |
0.7532 | Intermediate Similarity | NPD2674 | Phase 3 |
0.7531 | Intermediate Similarity | NPD2029 | Clinical (unspecified phase) |
0.753 | Intermediate Similarity | NPD1424 | Approved |
0.7529 | Intermediate Similarity | NPD6107 | Approved |
0.7516 | Intermediate Similarity | NPD5156 | Approved |
0.7516 | Intermediate Similarity | NPD5155 | Approved |
0.7514 | Intermediate Similarity | NPD5709 | Phase 3 |
0.75 | Intermediate Similarity | NPD3977 | Clinical (unspecified phase) |
0.7487 | Intermediate Similarity | NPD4040 | Phase 1 |
0.7486 | Intermediate Similarity | NPD6071 | Discontinued |
0.7486 | Intermediate Similarity | NPD4166 | Phase 2 |
0.7473 | Intermediate Similarity | NPD5087 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD5718 | Phase 2 |
0.7458 | Intermediate Similarity | NPD5602 | Clinical (unspecified phase) |
0.7455 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7452 | Intermediate Similarity | NPD3594 | Approved |
0.7452 | Intermediate Similarity | NPD2606 | Approved |
0.7452 | Intermediate Similarity | NPD2605 | Approved |
0.7452 | Intermediate Similarity | NPD3595 | Approved |
0.7442 | Intermediate Similarity | NPD2560 | Approved |
0.7442 | Intermediate Similarity | NPD2563 | Approved |
0.744 | Intermediate Similarity | NPD5976 | Discontinued |
0.7439 | Intermediate Similarity | NPD5177 | Phase 3 |
0.7425 | Intermediate Similarity | NPD4160 | Clinical (unspecified phase) |
0.7421 | Intermediate Similarity | NPD3450 | Approved |
0.7421 | Intermediate Similarity | NPD2494 | Approved |
0.7421 | Intermediate Similarity | NPD2493 | Approved |
0.7421 | Intermediate Similarity | NPD3452 | Approved |
0.7419 | Intermediate Similarity | NPD5311 | Approved |
0.7419 | Intermediate Similarity | NPD5310 | Approved |
0.7407 | Intermediate Similarity | NPD2154 | Approved |
0.7407 | Intermediate Similarity | NPD2156 | Approved |
0.7407 | Intermediate Similarity | NPD1753 | Discontinued |
0.7407 | Intermediate Similarity | NPD2155 | Approved |
0.7405 | Intermediate Similarity | NPD2669 | Clinical (unspecified phase) |
0.7391 | Intermediate Similarity | NPD823 | Approved |
0.7391 | Intermediate Similarity | NPD817 | Approved |
0.7389 | Intermediate Similarity | NPD3636 | Approved |
0.7389 | Intermediate Similarity | NPD3637 | Approved |
0.7389 | Intermediate Similarity | NPD3635 | Approved |
0.7378 | Intermediate Similarity | NPD7045 | Clinical (unspecified phase) |
0.7363 | Intermediate Similarity | NPD2971 | Approved |
0.7363 | Intermediate Similarity | NPD2968 | Approved |
0.7358 | Intermediate Similarity | NPD3145 | Approved |
0.7358 | Intermediate Similarity | NPD3144 | Approved |
0.7345 | Intermediate Similarity | NPD4083 | Discontinued |
0.733 | Intermediate Similarity | NPD7802 | Discontinued |
0.7321 | Intermediate Similarity | NPD3645 | Discontinued |
0.7312 | Intermediate Similarity | NPD4474 | Approved |
0.7312 | Intermediate Similarity | NPD4475 | Approved |
0.7312 | Intermediate Similarity | NPD554 | Clinical (unspecified phase) |
0.7306 | Intermediate Similarity | NPD4583 | Approved |
0.7306 | Intermediate Similarity | NPD4582 | Approved |
0.7278 | Intermediate Similarity | NPD6090 | Discontinued |
0.7278 | Intermediate Similarity | NPD5261 | Clinical (unspecified phase) |
0.7277 | Intermediate Similarity | NPD6612 | Phase 2 |
0.7262 | Intermediate Similarity | NPD3124 | Discontinued |
0.7257 | Intermediate Similarity | NPD4055 | Discovery |
0.7254 | Intermediate Similarity | NPD4004 | Approved |
0.7254 | Intermediate Similarity | NPD4002 | Approved |
0.7249 | Intermediate Similarity | NPD7667 | Clinical (unspecified phase) |
0.7233 | Intermediate Similarity | NPD5752 | Clinical (unspecified phase) |
0.7225 | Intermediate Similarity | NPD5720 | Discontinued |
0.7222 | Intermediate Similarity | NPD7827 | Phase 1 |
0.7215 | Intermediate Similarity | NPD2194 | Approved |
0.7215 | Intermediate Similarity | NPD2195 | Approved |
0.7212 | Intermediate Similarity | NPD4721 | Approved |
0.7212 | Intermediate Similarity | NPD4726 | Approved |
0.7212 | Intermediate Similarity | NPD4725 | Approved |
0.7211 | Intermediate Similarity | NPD2974 | Approved |
0.7211 | Intermediate Similarity | NPD2975 | Approved |
0.7211 | Intermediate Similarity | NPD2973 | Approved |
0.7205 | Intermediate Similarity | NPD1130 | Approved |
0.7205 | Intermediate Similarity | NPD1132 | Approved |
0.7205 | Intermediate Similarity | NPD1136 | Approved |
0.7202 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7186 | Intermediate Similarity | NPD5754 | Discontinued |
0.7182 | Intermediate Similarity | NPD5096 | Phase 3 |
0.7182 | Intermediate Similarity | NPD5095 | Phase 3 |
0.7182 | Intermediate Similarity | NPD3933 | Discontinued |
0.7174 | Intermediate Similarity | NPD5917 | Clinical (unspecified phase) |
0.7169 | Intermediate Similarity | NPD7153 | Discontinued |
0.7161 | Intermediate Similarity | NPD2688 | Clinical (unspecified phase) |
0.716 | Intermediate Similarity | NPD3059 | Approved |
0.716 | Intermediate Similarity | NPD3061 | Approved |
0.716 | Intermediate Similarity | NPD3062 | Approved |
0.7151 | Intermediate Similarity | NPD7261 | Clinical (unspecified phase) |
0.7143 | Intermediate Similarity | NPD598 | Approved |
0.7143 | Intermediate Similarity | NPD601 | Approved |
0.7143 | Intermediate Similarity | NPD2677 | Approved |
0.7143 | Intermediate Similarity | NPD7262 | Phase 1 |
0.7143 | Intermediate Similarity | NPD8131 | Suspended |
0.7143 | Intermediate Similarity | NPD597 | Approved |
0.7135 | Intermediate Similarity | NPD6618 | Phase 2 |
0.7134 | Intermediate Similarity | NPD6895 | Approved |
0.7134 | Intermediate Similarity | NPD6896 | Approved |
0.7134 | Intermediate Similarity | NPD1669 | Approved |
0.7134 | Intermediate Similarity | NPD7718 | Clinical (unspecified phase) |
0.7127 | Intermediate Similarity | NPD5708 | Clinical (unspecified phase) |
0.7126 | Intermediate Similarity | NPD2460 | Phase 3 |
0.7126 | Intermediate Similarity | NPD2458 | Approved |
0.7126 | Intermediate Similarity | NPD2459 | Approved |
0.7118 | Intermediate Similarity | NPD2874 | Phase 2 |
0.7114 | Intermediate Similarity | NPD7047 | Phase 3 |
0.7113 | Intermediate Similarity | NPD2491 | Approved |
0.7113 | Intermediate Similarity | NPD3448 | Approved |
0.7099 | Intermediate Similarity | NPD3530 | Approved |
0.7099 | Intermediate Similarity | NPD3531 | Approved |
0.7099 | Intermediate Similarity | NPD3532 | Approved |
0.7098 | Intermediate Similarity | NPD4580 | Approved |
0.7086 | Intermediate Similarity | NPD4585 | Approved |
0.7083 | Intermediate Similarity | NPD6748 | Discontinued |
0.7083 | Intermediate Similarity | NPD6331 | Phase 2 |
0.7079 | Intermediate Similarity | NPD6037 | Discontinued |
0.7078 | Intermediate Similarity | NPD2226 | Clinical (unspecified phase) |
0.7073 | Intermediate Similarity | NPD5314 | Approved |
0.7073 | Intermediate Similarity | NPD2986 | Phase 2 |
0.7073 | Intermediate Similarity | NPD3052 | Approved |
0.7073 | Intermediate Similarity | NPD2989 | Phase 2 |
0.7073 | Intermediate Similarity | NPD4579 | Clinical (unspecified phase) |
0.7073 | Intermediate Similarity | NPD3054 | Approved |
0.7073 | Intermediate Similarity | NPD6997 | Phase 2 |
0.7066 | Intermediate Similarity | NPD7037 | 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.