Molecular Weight:   | 288.06 |
Volume:   | 276.613 |
LogP:   | 0.788 |
LogD:   | 0.099 |
LogS:   | -2.662 |
# Rotatable Bonds:   | 1 |
TPSA:   | 107.22 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 4 |
# Rings:   | 3 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.593 |
Synthetic Accessibility Score:   | 3.414 |
Fsp3:   | 0.133 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 1 |
Caco-2 Permeability:   | -5.516 |
MDCK Permeability:   | 4.195434939902043e-06 |
Pgp-inhibitor:   | 0.003 |
Pgp-substrate:   | 0.013 |
Human Intestinal Absorption (HIA):   | 0.013 |
20% Bioavailability (F20%):   | 0.709 |
30% Bioavailability (F30%):   | 0.099 |
Blood-Brain-Barrier Penetration (BBB):   | 0.033 |
Plasma Protein Binding (PPB):   | 87.3117904663086% |
Volume Distribution (VD):   | 0.796 |
Pgp-substrate:   | 20.409713745117188% |
CYP1A2-inhibitor:   | 0.052 |
CYP1A2-substrate:   | 0.115 |
CYP2C19-inhibitor:   | 0.043 |
CYP2C19-substrate:   | 0.063 |
CYP2C9-inhibitor:   | 0.297 |
CYP2C9-substrate:   | 0.924 |
CYP2D6-inhibitor:   | 0.118 |
CYP2D6-substrate:   | 0.476 |
CYP3A4-inhibitor:   | 0.205 |
CYP3A4-substrate:   | 0.294 |
Clearance (CL):   | 9.569 |
Half-life (T1/2):   | 0.801 |
hERG Blockers:   | 0.027 |
Human Hepatotoxicity (H-HT):   | 0.196 |
Drug-inuced Liver Injury (DILI):   | 0.916 |
AMES Toxicity:   | 0.283 |
Rat Oral Acute Toxicity:   | 0.356 |
Maximum Recommended Daily Dose:   | 0.32 |
Skin Sensitization:   | 0.93 |
Carcinogencity:   | 0.046 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.881 |
Respiratory Toxicity:   | 0.384 |
Natural Product ID:   | NPC27532 |
Common Name*:   | Fustin |
IUPAC Name:   | (2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one |
Synonyms:   | Fustin |
Standard InCHIKey:   | FNUPUYFWZXZMIE-LSDHHAIUSA-N |
Standard InCHI:   | InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1 |
SMILES:   | c1cc(c(cc1[C@@H]1[C@H](C(=O)c2ccc(cc2O1)O)O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL470267 |
PubChem CID:   |
5317435 |
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 |
---|---|---|---|---|---|---|---|---|
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)81142-5] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10606602] |
NPO24176 | Streptomyces fradiae | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[10757717] |
NPO23281 | Aplysinella rhax | Species | Aplysinellidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[10757728] |
NPO24219 | Erylus nobilis | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[11421740] |
NPO24219 | Erylus nobilis | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[11908993] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11914965] |
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12350165] |
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | Okinawan, Japan | n.a. |
PMID[14695804] |
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15332859] |
NPO15538 | Eucalyptus citriodora | Species | Myrtaceae | Eukaryota | Leaves | the campus of Panjab University, Chandigarh, India |
PMID[16989303] |
|
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17407351] |
NPO23281 | Aplysinella rhax | Species | Aplysinellidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17827010] |
NPO20637 | Piper acutifolium | Species | Piperaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[18712933] |
NPO22561 | Dickeya chrysanthemi | Species | Pectobacteriaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[18803373] |
NPO23924 | Psilotum nudum | Species | Psilotaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[20488581] |
NPO23499 | Carpesium faberi | Species | Asteraceae | Eukaryota | whole plant | Changshou County, Chongqing, China | 2008-Aug |
PMID[21109433] |
NPO4010 | Flemingia philippinensis | Species | Fabaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[24054487] |
NPO4010 | Flemingia philippinensis | Species | Fabaceae | Eukaryota | roots | n.a. | n.a. |
PMID[24412339] |
NPO15538 | Eucalyptus citriodora | Species | Myrtaceae | Eukaryota | Essential oil | n.a. | n.a. |
PMID[24641242] |
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25987373] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27116034] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29667821] |
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[7807132] |
NPO18896 | Swertia chinensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO23924 | Psilotum nudum | Species | Psilotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21625 | Bidens tripartita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4010 | Flemingia philippinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13158 | Fuscoporia obliqua | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22455 | Corydalis sewerzowi | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17045 | Argyreia speciosa | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19487 | Dorstenia mannii | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4916 | Toxicodendron vernicifluum | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13158 | Fuscoporia obliqua | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18896 | Swertia chinensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21625 | Bidens tripartita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23924 | Psilotum nudum | Species | Psilotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4010 | Flemingia philippinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22455 | Corydalis sewerzowi | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15538 | Eucalyptus citriodora | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4010 | Flemingia philippinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24090 | Aplysilla rosea | Species | Darwinellidae | Eukaryota | n.a. | Austrila | n.a. | Database[Title] |
NPO4916 | Toxicodendron vernicifluum | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO20998 | Machaerium kuhlmannii | Species | Dolichopodidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16705 | Krameria parvifolia | Species | Krameriaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23413 | Crematogaster africana | Species | Formicidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23499 | Carpesium faberi | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4916 | Toxicodendron vernicifluum | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4010 | Flemingia philippinensis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21827 | Albatrellus caeruleoporus | Species | Albatrellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22595 | Trapa bicornis | Species | Lythraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22902 | Alnus alnobetula | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13158 | Fuscoporia obliqua | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23043 | Cryptolestes pusillus | Species | Laemophloeidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23924 | Psilotum nudum | Species | Psilotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23834 | Chlamydomonas allensworthii | Species | Chlamydomonadaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23739 | Staehelina fruticosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22324 | Erium villosum | Species | Pseudococcidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24090 | Aplysilla rosea | Species | Darwinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13651 | Chondodendron toxicoferum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21625 | Bidens tripartita | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23114 | Cacalia robusta | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5782 | Aniba rosaeodora | Species | Lauraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23884 | Hippobroma longiflora | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23696 | Solanum diflorum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO738 | Dahlstedtia pentaphylla | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24048 | Cladonia pityrea | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23610 | Aconitum tianschanicum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17045 | Argyreia speciosa | Species | Convolvulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19535 | Senecio zoellneri | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19220 | Laurencia nidifica | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16043 | Centaurea musimomum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23792 | Gomphostemma parviflorum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17562 | Phyllidiella pustulosa | Species | Phyllidiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20637 | Piper acutifolium | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16030 | Lecanora coniza | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24408 | Ariocarpus fissuratus | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24219 | Erylus nobilis | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19064 | Forsythia giraldiana | Species | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15538 | Eucalyptus citriodora | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17737 | Lepidorhinus squamosus | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23961 | Scytonema ocellatum | Species | Scytonemataceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13127 | Vallaris heynei | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23364 | Lambertella corni | Species | Rutstroemiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19412 | Capsella bursa | Species | Donacidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22143 | Genista sessilifolia | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8593 | Zygosaccharomyces rouxii | Species | Saccharomycetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24249 | Codonopsis cordifolioidea | Species | Campanulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17431 | Vernonia profuga | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22455 | Corydalis sewerzowi | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16900 | Aesculus turbinata | Species | Hippocastanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23281 | Aplysinella rhax | Species | Aplysinellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17863 | Artocarpus styracifolius | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24445 | Arbacia pustulosa | Species | Arbaciidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23318 | Aconitum palmatum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23920 | Amanita pseudoporphyria | Species | Amanitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22561 | Dickeya chrysanthemi | Species | Pectobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18976 | Centaurea arbutifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7317 | Citrus aurantium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12429 | Acicarpha tribuloides | Species | Calyceraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24290 | Claviceps microcephala | Species | Clavicipitaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24176 | Streptomyces fradiae | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18896 | Swertia chinensis | Species | Gentianaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23211 | Xyris indica | Species | Xyridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24005 | Mytilus galloprovincialis | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24132 | Euphausia superba | Species | Euphausiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23459 | Onoseris alata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18488 | Streptomyces griseolus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24364 | Petrosia corticata | Species | Petrosiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18822 | Dacrydium intermedium | Species | Mytilidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23545 | Vellozia streptophylla | Species | Velloziaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19487 | Dorstenia mannii | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21963 | Hypericum japonicum | Species | Hypericaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT1310 | Individual Protein | Xanthine dehydrogenase | Bos taurus | Inhibition | = | 27.2 | % | PMID[533611] |
NPT441 | Individual Protein | Cytochrome P450 19A1 | Homo sapiens | Activity | = | 109.9 | % | PMID[533616] |
NPT111 | Cell Line | K562 | Homo sapiens | IC50 | > | 100.0 | ug.mL-1 | PMID[533617] |
NPT2 | Others | Unspecified | IC50 | = | 671.0 | nM | PMID[533610] | |
NPT2 | Others | Unspecified | IC50 | > | 500.0 | ug.mL-1 | PMID[533612] | |
NPT2 | Others | Unspecified | Activity | = | 0.0 | n.a. | PMID[533613] | |
NPT2 | Others | Unspecified | ID50 | > | 500.0 | ug ml-1 | PMID[533614] | |
NPT1 | Others | Radical scavenging activity | Inhibition | = | 91.9 | % | PMID[533615] |
☑ 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 NPC27532 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 | NPC256346 |
1.0 | High Similarity | NPC246328 |
1.0 | High Similarity | NPC325028 |
0.9932 | High Similarity | NPC240476 |
0.9932 | High Similarity | NPC9743 |
0.9932 | High Similarity | NPC36835 |
0.9932 | High Similarity | NPC260491 |
0.9932 | High Similarity | NPC246162 |
0.9932 | High Similarity | NPC61506 |
0.9799 | High Similarity | NPC52530 |
0.9796 | High Similarity | NPC19721 |
0.9732 | High Similarity | NPC320825 |
0.9732 | High Similarity | NPC326037 |
0.9732 | High Similarity | NPC201837 |
0.9732 | High Similarity | NPC13858 |
0.973 | High Similarity | NPC141212 |
0.9726 | High Similarity | NPC183959 |
0.9726 | High Similarity | NPC1612 |
0.9658 | High Similarity | NPC294852 |
0.9658 | High Similarity | NPC321011 |
0.9658 | High Similarity | NPC188679 |
0.9658 | High Similarity | NPC218569 |
0.9605 | High Similarity | NPC308992 |
0.9603 | High Similarity | NPC22192 |
0.96 | High Similarity | NPC250922 |
0.96 | High Similarity | NPC474638 |
0.96 | High Similarity | NPC471500 |
0.9589 | High Similarity | NPC21835 |
0.9539 | High Similarity | NPC282009 |
0.9539 | High Similarity | NPC263449 |
0.9539 | High Similarity | NPC287328 |
0.9539 | High Similarity | NPC470183 |
0.9536 | High Similarity | NPC471479 |
0.9536 | High Similarity | NPC67876 |
0.9536 | High Similarity | NPC471515 |
0.953 | High Similarity | NPC219582 |
0.953 | High Similarity | NPC302950 |
0.953 | High Similarity | NPC236637 |
0.9521 | High Similarity | NPC1940 |
0.9521 | High Similarity | NPC148011 |
0.9477 | High Similarity | NPC471499 |
0.9477 | High Similarity | NPC289771 |
0.9474 | High Similarity | NPC55738 |
0.9467 | High Similarity | NPC18727 |
0.9463 | High Similarity | NPC204515 |
0.9459 | High Similarity | NPC105512 |
0.9456 | High Similarity | NPC74881 |
0.9456 | High Similarity | NPC95864 |
0.9456 | High Similarity | NPC51443 |
0.9452 | High Similarity | NPC62290 |
0.9452 | High Similarity | NPC279417 |
0.9452 | High Similarity | NPC142731 |
0.9452 | High Similarity | NPC326506 |
0.9452 | High Similarity | NPC306607 |
0.9452 | High Similarity | NPC4152 |
0.9452 | High Similarity | NPC208176 |
0.9452 | High Similarity | NPC49130 |
0.9412 | High Similarity | NPC471744 |
0.9412 | High Similarity | NPC470326 |
0.9408 | High Similarity | NPC210084 |
0.9408 | High Similarity | NPC99597 |
0.9408 | High Similarity | NPC474055 |
0.9408 | High Similarity | NPC472598 |
0.9408 | High Similarity | NPC291508 |
0.9404 | High Similarity | NPC321779 |
0.94 | High Similarity | NPC55205 |
0.9396 | High Similarity | NPC29231 |
0.9392 | High Similarity | NPC43669 |
0.9392 | High Similarity | NPC272721 |
0.9392 | High Similarity | NPC3036 |
0.9392 | High Similarity | NPC119059 |
0.9392 | High Similarity | NPC196277 |
0.9388 | High Similarity | NPC20791 |
0.9388 | High Similarity | NPC179271 |
0.9355 | High Similarity | NPC472625 |
0.9351 | High Similarity | NPC112418 |
0.9351 | High Similarity | NPC173137 |
0.9346 | High Similarity | NPC117418 |
0.9346 | High Similarity | NPC53545 |
0.9342 | High Similarity | NPC195796 |
0.9342 | High Similarity | NPC235165 |
0.9342 | High Similarity | NPC35038 |
0.9342 | High Similarity | NPC278778 |
0.9342 | High Similarity | NPC291878 |
0.9342 | High Similarity | NPC255106 |
0.9338 | High Similarity | NPC88645 |
0.9338 | High Similarity | NPC167091 |
0.9338 | High Similarity | NPC469550 |
0.9338 | High Similarity | NPC192083 |
0.9338 | High Similarity | NPC206238 |
0.9338 | High Similarity | NPC292214 |
0.9338 | High Similarity | NPC213896 |
0.9338 | High Similarity | NPC271779 |
0.9333 | High Similarity | NPC251110 |
0.9333 | High Similarity | NPC31363 |
0.9333 | High Similarity | NPC125062 |
0.9333 | High Similarity | NPC54394 |
0.9333 | High Similarity | NPC252933 |
0.9333 | High Similarity | NPC260895 |
0.9333 | High Similarity | NPC200740 |
0.9329 | High Similarity | NPC87125 |
0.9329 | High Similarity | NPC270465 |
0.9324 | High Similarity | NPC211466 |
0.9324 | High Similarity | NPC44721 |
0.9324 | High Similarity | NPC122828 |
0.9324 | High Similarity | NPC77378 |
0.9324 | High Similarity | NPC3779 |
0.9324 | High Similarity | NPC476182 |
0.9324 | High Similarity | NPC176869 |
0.9324 | High Similarity | NPC40086 |
0.932 | High Similarity | NPC70136 |
0.9299 | High Similarity | NPC260266 |
0.9295 | High Similarity | NPC58223 |
0.9295 | High Similarity | NPC72787 |
0.9295 | High Similarity | NPC7154 |
0.9295 | High Similarity | NPC36916 |
0.9295 | High Similarity | NPC7688 |
0.9295 | High Similarity | NPC125039 |
0.9295 | High Similarity | NPC36 |
0.929 | High Similarity | NPC211107 |
0.929 | High Similarity | NPC474034 |
0.929 | High Similarity | NPC472964 |
0.929 | High Similarity | NPC471745 |
0.929 | High Similarity | NPC476247 |
0.929 | High Similarity | NPC474033 |
0.9286 | High Similarity | NPC472902 |
0.9281 | High Similarity | NPC129684 |
0.9281 | High Similarity | NPC27337 |
0.9281 | High Similarity | NPC156057 |
0.9281 | High Similarity | NPC162869 |
0.9281 | High Similarity | NPC475267 |
0.9281 | High Similarity | NPC48208 |
0.9281 | High Similarity | NPC299520 |
0.9281 | High Similarity | NPC474836 |
0.9281 | High Similarity | NPC474208 |
0.9276 | High Similarity | NPC45849 |
0.9276 | High Similarity | NPC200761 |
0.9276 | High Similarity | NPC2928 |
0.9276 | High Similarity | NPC67396 |
0.9276 | High Similarity | NPC470327 |
0.9276 | High Similarity | NPC477503 |
0.9272 | High Similarity | NPC82325 |
0.9272 | High Similarity | NPC180234 |
0.9272 | High Similarity | NPC477231 |
0.9272 | High Similarity | NPC120537 |
0.9272 | High Similarity | NPC260979 |
0.9272 | High Similarity | NPC39007 |
0.9272 | High Similarity | NPC106976 |
0.9272 | High Similarity | NPC472912 |
0.9272 | High Similarity | NPC171651 |
0.9272 | High Similarity | NPC161277 |
0.9272 | High Similarity | NPC279989 |
0.9272 | High Similarity | NPC35567 |
0.9272 | High Similarity | NPC257648 |
0.9272 | High Similarity | NPC243171 |
0.9272 | High Similarity | NPC101996 |
0.9272 | High Similarity | NPC199100 |
0.9267 | High Similarity | NPC248102 |
0.9267 | High Similarity | NPC62042 |
0.9267 | High Similarity | NPC188871 |
0.9267 | High Similarity | NPC149127 |
0.9267 | High Similarity | NPC286342 |
0.9267 | High Similarity | NPC61620 |
0.9267 | High Similarity | NPC338131 |
0.9262 | High Similarity | NPC194856 |
0.9262 | High Similarity | NPC276930 |
0.9262 | High Similarity | NPC19545 |
0.9257 | High Similarity | NPC229190 |
0.9257 | High Similarity | NPC169749 |
0.9252 | High Similarity | NPC38065 |
0.9252 | High Similarity | NPC242893 |
0.9252 | High Similarity | NPC279121 |
0.9247 | High Similarity | NPC150023 |
0.9236 | High Similarity | NPC477517 |
0.9236 | High Similarity | NPC471213 |
0.9231 | High Similarity | NPC124038 |
0.9226 | High Similarity | NPC472634 |
0.9226 | High Similarity | NPC26326 |
0.9226 | High Similarity | NPC474038 |
0.9226 | High Similarity | NPC472632 |
0.9226 | High Similarity | NPC158188 |
0.9226 | High Similarity | NPC142252 |
0.9221 | High Similarity | NPC152904 |
0.9216 | High Similarity | NPC472916 |
0.9216 | High Similarity | NPC470328 |
0.9216 | High Similarity | NPC265511 |
0.9216 | High Similarity | NPC472626 |
0.9216 | High Similarity | NPC209614 |
0.9216 | High Similarity | NPC24640 |
0.9211 | High Similarity | NPC179126 |
0.9211 | High Similarity | NPC270620 |
0.9211 | High Similarity | NPC298692 |
0.9211 | High Similarity | NPC78326 |
0.9211 | High Similarity | NPC74924 |
0.9211 | High Similarity | NPC236223 |
0.9211 | High Similarity | NPC293286 |
0.9205 | High Similarity | NPC319910 |
0.9205 | High Similarity | NPC262039 |
0.9205 | High Similarity | NPC262038 |
0.9205 | High Similarity | NPC254412 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC27532 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 |
---|---|---|---|
0.953 | High Similarity | NPD1934 | Approved |
0.9388 | High Similarity | NPD1512 | Approved |
0.9338 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.9295 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.9295 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.9295 | High Similarity | NPD6166 | Phase 2 |
0.9252 | High Similarity | NPD1511 | Approved |
0.9091 | High Similarity | NPD3882 | Suspended |
0.9041 | High Similarity | NPD1549 | Phase 2 |
0.8973 | High Similarity | NPD1552 | Clinical (unspecified phase) |
0.8973 | High Similarity | NPD1550 | Clinical (unspecified phase) |
0.8961 | High Similarity | NPD2801 | Approved |
0.8938 | High Similarity | NPD3818 | Discontinued |
0.8889 | High Similarity | NPD6797 | Phase 2 |
0.8889 | High Similarity | NPD4380 | Phase 2 |
0.8846 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8834 | High Similarity | NPD7251 | Discontinued |
0.8827 | High Similarity | NPD7074 | Phase 3 |
0.879 | High Similarity | NPD7075 | Discontinued |
0.879 | High Similarity | NPD4381 | Clinical (unspecified phase) |
0.8782 | High Similarity | NPD3817 | Phase 2 |
0.878 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8765 | High Similarity | NPD7054 | Approved |
0.8718 | High Similarity | NPD7096 | Clinical (unspecified phase) |
0.8712 | High Similarity | NPD7472 | Approved |
0.8707 | High Similarity | NPD1510 | Phase 2 |
0.8684 | High Similarity | NPD4378 | Clinical (unspecified phase) |
0.8667 | High Similarity | NPD7808 | Phase 3 |
0.8659 | High Similarity | NPD7993 | Clinical (unspecified phase) |
0.8562 | High Similarity | NPD1613 | Approved |
0.8562 | High Similarity | NPD1612 | Clinical (unspecified phase) |
0.8535 | High Similarity | NPD6801 | Discontinued |
0.8497 | Intermediate Similarity | NPD6799 | Approved |
0.8447 | Intermediate Similarity | NPD5494 | Approved |
0.8435 | Intermediate Similarity | NPD943 | Approved |
0.8435 | Intermediate Similarity | NPD1240 | Approved |
0.8428 | Intermediate Similarity | NPD5402 | Approved |
0.8424 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.84 | Intermediate Similarity | NPD2796 | Approved |
0.8365 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8333 | Intermediate Similarity | NPD5403 | Approved |
0.8323 | Intermediate Similarity | NPD5401 | Approved |
0.8322 | Intermediate Similarity | NPD1607 | Approved |
0.8291 | Intermediate Similarity | NPD6599 | Discontinued |
0.8288 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.825 | Intermediate Similarity | NPD7819 | Suspended |
0.8219 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.8204 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8199 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.8171 | Intermediate Similarity | NPD1247 | Approved |
0.8166 | Intermediate Similarity | NPD6559 | Discontinued |
0.816 | Intermediate Similarity | NPD919 | Approved |
0.8125 | Intermediate Similarity | NPD7411 | Suspended |
0.8092 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.8089 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8061 | Intermediate Similarity | NPD6959 | Discontinued |
0.8039 | Intermediate Similarity | NPD1551 | Phase 2 |
0.8036 | Intermediate Similarity | NPD3751 | Discontinued |
0.8013 | Intermediate Similarity | NPD230 | Phase 1 |
0.8012 | Intermediate Similarity | NPD6232 | Discontinued |
0.7976 | Intermediate Similarity | NPD7473 | Discontinued |
0.7964 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7949 | Intermediate Similarity | NPD3750 | Approved |
0.7935 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7898 | Intermediate Similarity | NPD6190 | Approved |
0.7879 | Intermediate Similarity | NPD3749 | Approved |
0.7867 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7834 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7826 | Intermediate Similarity | NPD1653 | Approved |
0.7811 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7808 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7798 | Intermediate Similarity | NPD3787 | Discontinued |
0.7778 | Intermediate Similarity | NPD447 | Suspended |
0.7711 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7692 | Intermediate Similarity | NPD2935 | Discontinued |
0.7658 | Intermediate Similarity | NPD2800 | Approved |
0.7658 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7654 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.7654 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7654 | Intermediate Similarity | NPD920 | Approved |
0.764 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7628 | Intermediate Similarity | NPD3748 | Approved |
0.7625 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.7616 | Intermediate Similarity | NPD9494 | Approved |
0.761 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.76 | Intermediate Similarity | NPD1203 | Approved |
0.7582 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7571 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7568 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7548 | Intermediate Similarity | NPD1933 | Approved |
0.7547 | Intermediate Similarity | NPD1243 | Approved |
0.7544 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7532 | Intermediate Similarity | NPD2344 | Approved |
0.7531 | Intermediate Similarity | NPD2534 | Approved |
0.7531 | Intermediate Similarity | NPD2533 | Approved |
0.7531 | Intermediate Similarity | NPD2532 | Approved |
0.7529 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7516 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7486 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7468 | Intermediate Similarity | NPD2313 | Discontinued |
0.7468 | Intermediate Similarity | NPD6100 | Approved |
0.7468 | Intermediate Similarity | NPD6099 | Approved |
0.7459 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7458 | Intermediate Similarity | NPD8312 | Approved |
0.7458 | Intermediate Similarity | NPD8313 | Approved |
0.7455 | Intermediate Similarity | NPD3226 | Approved |
0.7444 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.743 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7423 | Intermediate Similarity | NPD7004 | Clinical (unspecified phase) |
0.7421 | Intermediate Similarity | NPD2346 | Discontinued |
0.7415 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7412 | Intermediate Similarity | NPD6234 | Discontinued |
0.7401 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.74 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7386 | Intermediate Similarity | NPD5953 | Discontinued |
0.7371 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7366 | Intermediate Similarity | NPD6780 | Approved |
0.7366 | Intermediate Similarity | NPD6776 | Approved |
0.7366 | Intermediate Similarity | NPD6778 | Approved |
0.7366 | Intermediate Similarity | NPD6781 | Approved |
0.7366 | Intermediate Similarity | NPD6782 | Approved |
0.7366 | Intermediate Similarity | NPD6777 | Approved |
0.7366 | Intermediate Similarity | NPD6779 | Approved |
0.7362 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7355 | Intermediate Similarity | NPD6798 | Discontinued |
0.7351 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7346 | Intermediate Similarity | NPD2309 | Approved |
0.7345 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7338 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7333 | Intermediate Similarity | NPD8150 | Discontinued |
0.7325 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7321 | Intermediate Similarity | NPD37 | Approved |
0.7314 | Intermediate Similarity | NPD7228 | Approved |
0.7296 | Intermediate Similarity | NPD2799 | Discontinued |
0.7296 | Intermediate Similarity | NPD7033 | Discontinued |
0.7294 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7294 | Intermediate Similarity | NPD4965 | Approved |
0.7294 | Intermediate Similarity | NPD4966 | Approved |
0.7285 | Intermediate Similarity | NPD9717 | Approved |
0.7284 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7283 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7283 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7278 | Intermediate Similarity | NPD6651 | Approved |
0.7249 | Intermediate Similarity | NPD7435 | Discontinued |
0.7246 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7244 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7226 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7225 | Intermediate Similarity | NPD7584 | Approved |
0.7222 | Intermediate Similarity | NPD1652 | Phase 2 |
0.7219 | Intermediate Similarity | NPD6844 | Discontinued |
0.7215 | Intermediate Similarity | NPD6355 | Discontinued |
0.7205 | Intermediate Similarity | NPD7266 | Discontinued |
0.7197 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7171 | Intermediate Similarity | NPD1608 | Approved |
0.7161 | Intermediate Similarity | NPD2861 | Phase 2 |
0.7158 | Intermediate Similarity | NPD7698 | Approved |
0.7158 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7158 | Intermediate Similarity | NPD7697 | Approved |
0.7152 | Intermediate Similarity | NPD7390 | Discontinued |
0.715 | Intermediate Similarity | NPD8151 | Discontinued |
0.7143 | Intermediate Similarity | NPD1470 | Approved |
0.7143 | Intermediate Similarity | NPD5242 | Approved |
0.7135 | Intermediate Similarity | NPD5353 | Approved |
0.7134 | Intermediate Similarity | NPD2354 | Approved |
0.7134 | Intermediate Similarity | NPD411 | Approved |
0.7133 | Intermediate Similarity | NPD9268 | Approved |
0.712 | Intermediate Similarity | NPD7871 | Phase 2 |
0.712 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7119 | Intermediate Similarity | NPD2163 | Approved |
0.7108 | Intermediate Similarity | NPD4662 | Approved |
0.7108 | Intermediate Similarity | NPD4661 | Approved |
0.7105 | Intermediate Similarity | NPD422 | Phase 1 |
0.7105 | Intermediate Similarity | NPD1201 | Approved |
0.7102 | Intermediate Similarity | NPD2403 | Approved |
0.7102 | Intermediate Similarity | NPD7784 | Clinical (unspecified phase) |
0.7099 | Intermediate Similarity | NPD1471 | Phase 3 |
0.7098 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7097 | Intermediate Similarity | NPD6534 | Approved |
0.7097 | Intermediate Similarity | NPD6535 | Approved |
0.7097 | Intermediate Similarity | NPD2798 | Approved |
0.7086 | Intermediate Similarity | NPD5711 | Approved |
0.7086 | Intermediate Similarity | NPD5710 | Approved |
0.7081 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7076 | Intermediate Similarity | NPD8455 | Phase 2 |
0.7067 | Intermediate Similarity | NPD9545 | Approved |
0.7059 | Intermediate Similarity | NPD7615 | Clinical (unspecified phase) |
0.7055 | Intermediate Similarity | NPD2424 | Discontinued |
0.7044 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7035 | Intermediate Similarity | NPD4288 | Approved |
0.703 | Intermediate Similarity | NPD3887 | Approved |
0.7026 | Intermediate Similarity | NPD7874 | Approved |
0.7026 | Intermediate Similarity | NPD7875 | Clinical (unspecified phase) |
0.7025 | Intermediate Similarity | NPD3268 | Approved |
0.7006 | Intermediate Similarity | NPD4575 | Clinical (unspecified phase) |
0.7006 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD5124 | Phase 1 |
0.7 | Intermediate Similarity | NPD4665 | Approved |
0.7 | Intermediate Similarity | NPD3823 | Discontinued |
0.7 | Intermediate Similarity | NPD5123 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD4111 | Phase 1 |
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.