Molecular Weight:   | 298.08 |
Volume:   | 299.778 |
LogP:   | 3.098 |
LogD:   | 2.755 |
LogS:   | -3.821 |
# Rotatable Bonds:   | 3 |
TPSA:   | 68.9 |
# H-Bond Aceptor:   | 5 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 5 |
QED Drug-Likeness Score:   | 0.804 |
Synthetic Accessibility Score:   | 2.048 |
Fsp3:   | 0.118 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.69 |
MDCK Permeability:   | 2.743502591329161e-05 |
Pgp-inhibitor:   | 0.012 |
Pgp-substrate:   | 0.769 |
Human Intestinal Absorption (HIA):   | 0.004 |
20% Bioavailability (F20%):   | 0.003 |
30% Bioavailability (F30%):   | 0.045 |
Blood-Brain-Barrier Penetration (BBB):   | 0.105 |
Plasma Protein Binding (PPB):   | 94.09585571289062% |
Volume Distribution (VD):   | 0.455 |
Pgp-substrate:   | 5.4309868812561035% |
CYP1A2-inhibitor:   | 0.924 |
CYP1A2-substrate:   | 0.939 |
CYP2C19-inhibitor:   | 0.816 |
CYP2C19-substrate:   | 0.081 |
CYP2C9-inhibitor:   | 0.742 |
CYP2C9-substrate:   | 0.918 |
CYP2D6-inhibitor:   | 0.808 |
CYP2D6-substrate:   | 0.926 |
CYP3A4-inhibitor:   | 0.769 |
CYP3A4-substrate:   | 0.345 |
Clearance (CL):   | 5.313 |
Half-life (T1/2):   | 0.6 |
hERG Blockers:   | 0.1 |
Human Hepatotoxicity (H-HT):   | 0.161 |
Drug-inuced Liver Injury (DILI):   | 0.834 |
AMES Toxicity:   | 0.126 |
Rat Oral Acute Toxicity:   | 0.187 |
Maximum Recommended Daily Dose:   | 0.434 |
Skin Sensitization:   | 0.764 |
Carcinogencity:   | 0.216 |
Eye Corrosion:   | 0.006 |
Eye Irritation:   | 0.9 |
Respiratory Toxicity:   | 0.523 |
Natural Product ID:   | NPC121522 |
Common Name*:   | Castanin |
IUPAC Name:   | 7-hydroxy-6-methoxy-3-(4-methoxyphenyl)chromen-4-one |
Synonyms:   | Afromosin; Afrormosin; Castanin |
Standard InCHIKey:   | KJGPBYUQZLUKLL-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)13-9-22-15-8-14(18)16(21-2)7-12(15)17(13)19/h3-9,18H,1-2H3 |
SMILES:   | COc1ccc(cc1)c1coc2cc(c(cc2c1=O)OC)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL464404 |
PubChem CID:   |
5281704 |
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 |
---|---|---|---|---|---|---|---|---|
NPO15003 | Streptomyces lydicus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | DOI[10.1021/ja107190w] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | root | n.a. | DOI[10.1021/np50075a009] |
NPO17675 | Andira inermis | Species | Fabaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11025148] |
NPO20635 | Dalbergia frutescens | Species | Fabaceae | Eukaryota | bark | n.a. | n.a. |
PMID[11076565] |
NPO40955 | Wistaria brachybotrys | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[1294698] |
NPO23250 | Plakortis angulospiculatus | Species | Plakinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[14703354] |
NPO28952 | Sapium haematospermum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15104489] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[15763368] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | root | n.a. |
PMID[17253088] |
NPO23250 | Plakortis angulospiculatus | Species | Plakinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1800643] |
NPO23250 | Plakortis angulospiculatus | Species | Plakinidae | Eukaryota | n.a. | Brazil | n.a. |
PMID[18177008] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18841906] |
NPO17675 | Andira inermis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO16422 | Teclea gerrardii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO40955 | Wistaria brachybotrys | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[1955883] |
NPO23250 | Plakortis angulospiculatus | Species | Plakinidae | Eukaryota | n.a. | caribbean | n.a. |
PMID[20738102] |
NPO26559 | Glycine soja | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[21545185] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25068786] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25844502] |
NPO27624 | Swartzia simplex | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26654828] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26690274] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[28075580] |
NPO20912 | Wisteria brachybotrys | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[2853205] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30758201] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[6705789] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8326318] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[8350086] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Hay | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Hull Husk | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Root | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO16750 | Salvia castanea | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO30663 | Millettia dielsiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2340 | Caulis spatholobi | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17675 | Andira inermis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12120 | Thalictrum flavum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26075 | Afrormosia elata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[MetaboLights] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12120 | Thalictrum flavum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16750 | Salvia castanea | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2039 | Callerya cinerea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2340 | Caulis spatholobi | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17351 | Tropicoporus linteus | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26075 | Afrormosia elata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17675 | Andira inermis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO277 | Caulis millettiae | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30663 | Millettia dielsiana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO25797 | Piper divaricatum | Species | Piperaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16886 | Amorpha fruticosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2039 | Callerya cinerea | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9125 | Haemanthus amarylloides | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16750 | Salvia castanea | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27103 | Satureja vulgaris | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17351 | Tropicoporus linteus | Species | Hymenochaetaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28952 | Sapium haematospermum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26075 | Afrormosia elata | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16509 | Avena sativa | Species | Poaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26881 | Croton zehntneri | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22207 | Polyporus pini | Species | Polyporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26722 | Dorstenia dinklagei | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20635 | Dalbergia frutescens | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10350 | Erythrina speciosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23250 | Plakortis angulospiculatus | Species | Plakinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12120 | Thalictrum flavum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26559 | Glycine soja | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26218 | Prosopis africana | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16422 | Teclea gerrardii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10677 | Prunus prostrata | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27030 | Commiphora sphaerocarpa | Species | Burseraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14851 | Lantana montevidensis | Species | Verbenaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8308 | Bryocaulon pseudosatoanum | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15502 | Muscari botryoides | Species | Hyacinthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17806 | Richteria pyrethroides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15639 | Dasycladus vermicularis | Species | Dasycladaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15260 | Senecio suaveolens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7988.1 | Fraxinus angustifolia subsp. oxycarpa | Subspecies | Oleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27624 | Swartzia simplex | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13700 | Streptomyces nobilis | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8435 | Hedysarum theinum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25832 | Helichrysum drakensbergense | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15003 | Streptomyces lydicus | Species | Streptomycetaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17675 | Andira inermis | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4216 | Dalbergia assamica | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26531 | Aeschrion excelsa | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14543 | Mycena sanguinolenta | Species | Tricholomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10917 | Junceella gemmacea | Species | Ellisellidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20912 | Wisteria brachybotrys | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15384 | Olearia pimeleoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26403 | Brachymeris montana | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13210 | Echinops transiliensis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26847 | Lecidea quernea | Species | Lecideaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26151 | Santolina pectinata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2318 | Stellaria holostea | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8842 | Neurymenia fraxinifolia | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24846 | Astragalus membranaceus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25653 | Spatholobus suberectus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15715 | Astragalus mongholicus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
☑ Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Organism ID | NP ID | Organism Material Preparation | Organism Part | NP Quantity (Standard) | NP Quantity (Minimum) | NP Quantity (Maximum) | Quantity Unit | Reference |
---|
☑ Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].
Target ID | Target Type | Target Name | Target Organism | Activity Type | Activity Relation | Value | Unit | Reference |
---|---|---|---|---|---|---|---|---|
NPT165 | Cell Line | HeLa | Homo sapiens | Inhibition | = | 16.4 | % | PMID[567454] |
NPT80 | Cell Line | Raji | Homo sapiens | Activity | = | 100.0 | % | PMID[567454] |
NPT80 | Cell Line | Raji | Homo sapiens | Activity | > | 80.0 | % | PMID[567454] |
NPT80 | Cell Line | Raji | Homo sapiens | Activity | = | 80.0 | % | PMID[567454] |
NPT1489 | Individual Protein | Glyceraldehyde-3-phosphate dehydrogenase, glycosomal | Trypanosoma cruzi | IC50 | = | 84000.0 | nM | PMID[567458] |
NPT537 | Individual Protein | Ras-related protein Rab-9A | Homo sapiens | Potency | = | 5623.4 | nM | PMID[567461] |
NPT539 | Individual Protein | Cellular tumor antigen p53 | Homo sapiens | Potency | n.a. | 11220.2 | nM | PMID[567461] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 14575.0 | nM | PMID[567461] |
NPT484 | Individual Protein | Luciferin 4-monooxygenase | Photinus pyralis | Potency | n.a. | 11220.2 | nM | PMID[567461] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | Inhibition | = | 4.3 | % | PMID[567462] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 4109.5 | nM | PMID[567461] |
NPT156 | Individual Protein | Sphingomyelin phosphodiesterase | Homo sapiens | Potency | n.a. | 25118.9 | nM | PMID[567461] |
NPT157 | Individual Protein | Breast cancer type 1 susceptibility protein | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[567461] |
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | < | 50.0 | % | PMID[567463] |
NPT4380 | Individual Protein | Kallikrein 7 | Homo sapiens | EC50 | = | 8998.0 | nM | PMID[567461] |
NPT2 | Others | Unspecified | Activity | = | 34.0 | % | PMID[567454] | |
NPT2 | Others | Unspecified | Activity | = | 100.0 | % | PMID[567454] | |
NPT2 | Others | Unspecified | Activity | = | 75.8 | % | PMID[567454] | |
NPT2 | Others | Unspecified | Activity | = | 36.4 | % | PMID[567454] | |
NPT2 | Others | Unspecified | Activity | = | 0.0 | % | PMID[567454] | |
NPT2645 | Organism | Giardia intestinalis | Giardia intestinalis | IC50 | > | 5.0 | ug.mL-1 | PMID[567455] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 40.0 | % | PMID[567457] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 14.0 | n.a. | PMID[567457] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 0.93 | n.a. | PMID[567457] |
NPT32 | Organism | Mus musculus | Mus musculus | Activity | = | 60.0 | % | PMID[567457] |
NPT2 | Others | Unspecified | Ratio | = | 2.37 | n.a. | PMID[567459] | |
NPT1 | Others | Radical scavenging activity | ED50 | = | 663.0 | uM | PMID[567460] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 9285.0 | nM | PMID[567461] |
NPT2 | Others | Unspecified | Potency | n.a. | 3548.1 | nM | PMID[567461] | |
NPT6 | Organism | Plasmodium falciparum | Plasmodium falciparum | Potency | n.a. | 2332.3 | nM | PMID[567461] |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 89125.1 | nM | PMID[567461] |
NPT2 | Others | Unspecified | Potency | n.a. | 8912.5 | nM | PMID[567461] | |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Potency | n.a. | 32642.7 | nM | PMID[567461] |
NPT2 | Others | Unspecified | EC50 | > | 7731.0 | nM | PMID[567461] | |
NPT2 | Others | Unspecified | Potency | n.a. | 2818.4 | nM | PMID[567461] | |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | > | 50.0 | ug | PMID[567464] |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | > | 32.0 | ug.mL-1 | PMID[567464] |
NPT20 | Organism | Candida albicans | Candida albicans | MIC | > | 50.0 | ug.mL-1 | PMID[567464] |
☑ 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 NPC121522 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 | NPC100263 |
1.0 | High Similarity | NPC291802 |
1.0 | High Similarity | NPC35763 |
1.0 | High Similarity | NPC245382 |
1.0 | High Similarity | NPC100971 |
1.0 | High Similarity | NPC131266 |
1.0 | High Similarity | NPC269451 |
1.0 | High Similarity | NPC181209 |
1.0 | High Similarity | NPC209487 |
1.0 | High Similarity | NPC216769 |
0.9932 | High Similarity | NPC124714 |
0.9931 | High Similarity | NPC19980 |
0.9931 | High Similarity | NPC45291 |
0.9864 | High Similarity | NPC39184 |
0.9862 | High Similarity | NPC10467 |
0.9862 | High Similarity | NPC156953 |
0.9796 | High Similarity | NPC250557 |
0.9795 | High Similarity | NPC262623 |
0.9793 | High Similarity | NPC40290 |
0.9793 | High Similarity | NPC69430 |
0.9793 | High Similarity | NPC200060 |
0.9793 | High Similarity | NPC142876 |
0.9793 | High Similarity | NPC195763 |
0.9793 | High Similarity | NPC264289 |
0.9793 | High Similarity | NPC139293 |
0.9793 | High Similarity | NPC333691 |
0.9793 | High Similarity | NPC264550 |
0.973 | High Similarity | NPC134287 |
0.973 | High Similarity | NPC130589 |
0.9726 | High Similarity | NPC239363 |
0.9724 | High Similarity | NPC194653 |
0.9724 | High Similarity | NPC218490 |
0.9724 | High Similarity | NPC139364 |
0.9724 | High Similarity | NPC254702 |
0.9724 | High Similarity | NPC80710 |
0.9724 | High Similarity | NPC287395 |
0.9724 | High Similarity | NPC183655 |
0.9724 | High Similarity | NPC203747 |
0.9658 | High Similarity | NPC92722 |
0.9658 | High Similarity | NPC102003 |
0.9655 | High Similarity | NPC125449 |
0.9655 | High Similarity | NPC188074 |
0.96 | High Similarity | NPC210084 |
0.96 | High Similarity | NPC99597 |
0.96 | High Similarity | NPC78103 |
0.9597 | High Similarity | NPC20830 |
0.9597 | High Similarity | NPC2928 |
0.9597 | High Similarity | NPC213622 |
0.9597 | High Similarity | NPC256612 |
0.9595 | High Similarity | NPC198826 |
0.9595 | High Similarity | NPC301323 |
0.9595 | High Similarity | NPC100887 |
0.9595 | High Similarity | NPC212678 |
0.9595 | High Similarity | NPC222830 |
0.9595 | High Similarity | NPC239128 |
0.9595 | High Similarity | NPC131624 |
0.9595 | High Similarity | NPC293183 |
0.9595 | High Similarity | NPC25270 |
0.9595 | High Similarity | NPC187498 |
0.9595 | High Similarity | NPC256283 |
0.9595 | High Similarity | NPC83508 |
0.9595 | High Similarity | NPC241498 |
0.9595 | High Similarity | NPC275722 |
0.9595 | High Similarity | NPC162313 |
0.9595 | High Similarity | NPC71334 |
0.9595 | High Similarity | NPC156222 |
0.9595 | High Similarity | NPC275836 |
0.9595 | High Similarity | NPC188203 |
0.9595 | High Similarity | NPC57030 |
0.9595 | High Similarity | NPC120163 |
0.9589 | High Similarity | NPC131451 |
0.9589 | High Similarity | NPC15329 |
0.9586 | High Similarity | NPC143903 |
0.9586 | High Similarity | NPC12377 |
0.9586 | High Similarity | NPC226987 |
0.9539 | High Similarity | NPC260640 |
0.9539 | High Similarity | NPC295009 |
0.9533 | High Similarity | NPC472916 |
0.9533 | High Similarity | NPC255106 |
0.9533 | High Similarity | NPC235165 |
0.953 | High Similarity | NPC271779 |
0.953 | High Similarity | NPC255350 |
0.953 | High Similarity | NPC167091 |
0.953 | High Similarity | NPC274327 |
0.953 | High Similarity | NPC145379 |
0.953 | High Similarity | NPC69394 |
0.953 | High Similarity | NPC160951 |
0.953 | High Similarity | NPC176775 |
0.953 | High Similarity | NPC183878 |
0.953 | High Similarity | NPC47781 |
0.953 | High Similarity | NPC280937 |
0.953 | High Similarity | NPC88645 |
0.953 | High Similarity | NPC22519 |
0.953 | High Similarity | NPC231018 |
0.953 | High Similarity | NPC206238 |
0.953 | High Similarity | NPC292214 |
0.9527 | High Similarity | NPC256406 |
0.9521 | High Similarity | NPC119660 |
0.9521 | High Similarity | NPC93034 |
0.9474 | High Similarity | NPC225624 |
0.9474 | High Similarity | NPC285973 |
0.9474 | High Similarity | NPC476980 |
0.947 | High Similarity | NPC472910 |
0.947 | High Similarity | NPC472911 |
0.947 | High Similarity | NPC156057 |
0.947 | High Similarity | NPC475267 |
0.947 | High Similarity | NPC472913 |
0.947 | High Similarity | NPC472914 |
0.947 | High Similarity | NPC474208 |
0.947 | High Similarity | NPC470402 |
0.947 | High Similarity | NPC474836 |
0.947 | High Similarity | NPC162869 |
0.947 | High Similarity | NPC96167 |
0.947 | High Similarity | NPC245758 |
0.947 | High Similarity | NPC222814 |
0.947 | High Similarity | NPC48208 |
0.9467 | High Similarity | NPC208197 |
0.9467 | High Similarity | NPC201451 |
0.9467 | High Similarity | NPC4455 |
0.9467 | High Similarity | NPC2476 |
0.9467 | High Similarity | NPC146165 |
0.9467 | High Similarity | NPC138360 |
0.9467 | High Similarity | NPC280339 |
0.9467 | High Similarity | NPC92659 |
0.9467 | High Similarity | NPC196439 |
0.9467 | High Similarity | NPC183597 |
0.9467 | High Similarity | NPC44079 |
0.9467 | High Similarity | NPC26227 |
0.9467 | High Similarity | NPC163780 |
0.9467 | High Similarity | NPC50715 |
0.9467 | High Similarity | NPC167815 |
0.9467 | High Similarity | NPC227325 |
0.9467 | High Similarity | NPC128863 |
0.9467 | High Similarity | NPC201136 |
0.9463 | High Similarity | NPC161277 |
0.9463 | High Similarity | NPC142540 |
0.9463 | High Similarity | NPC60972 |
0.9463 | High Similarity | NPC199100 |
0.9463 | High Similarity | NPC39732 |
0.9463 | High Similarity | NPC180234 |
0.9463 | High Similarity | NPC101996 |
0.9463 | High Similarity | NPC39007 |
0.9463 | High Similarity | NPC120537 |
0.9459 | High Similarity | NPC45873 |
0.9459 | High Similarity | NPC184136 |
0.9459 | High Similarity | NPC306821 |
0.9452 | High Similarity | NPC120924 |
0.9452 | High Similarity | NPC216314 |
0.9452 | High Similarity | NPC165389 |
0.9452 | High Similarity | NPC195919 |
0.9448 | High Similarity | NPC242893 |
0.9448 | High Similarity | NPC142165 |
0.9448 | High Similarity | NPC38065 |
0.9412 | High Similarity | NPC308992 |
0.9412 | High Similarity | NPC258331 |
0.9408 | High Similarity | NPC215375 |
0.9408 | High Similarity | NPC62518 |
0.9404 | High Similarity | NPC49824 |
0.9404 | High Similarity | NPC266960 |
0.9404 | High Similarity | NPC247017 |
0.9404 | High Similarity | NPC98661 |
0.9404 | High Similarity | NPC245546 |
0.9404 | High Similarity | NPC43243 |
0.94 | High Similarity | NPC276409 |
0.94 | High Similarity | NPC472915 |
0.94 | High Similarity | NPC75279 |
0.94 | High Similarity | NPC250822 |
0.9396 | High Similarity | NPC308451 |
0.9396 | High Similarity | NPC31363 |
0.9396 | High Similarity | NPC208043 |
0.9396 | High Similarity | NPC251110 |
0.9396 | High Similarity | NPC226973 |
0.9396 | High Similarity | NPC117579 |
0.9396 | High Similarity | NPC171010 |
0.9396 | High Similarity | NPC149614 |
0.9392 | High Similarity | NPC183950 |
0.9392 | High Similarity | NPC296197 |
0.9392 | High Similarity | NPC216318 |
0.9392 | High Similarity | NPC52005 |
0.9392 | High Similarity | NPC287101 |
0.9392 | High Similarity | NPC137062 |
0.9392 | High Similarity | NPC38545 |
0.9392 | High Similarity | NPC171916 |
0.9392 | High Similarity | NPC259713 |
0.9392 | High Similarity | NPC223579 |
0.9392 | High Similarity | NPC17286 |
0.9379 | High Similarity | NPC287722 |
0.9379 | High Similarity | NPC254659 |
0.9351 | High Similarity | NPC472448 |
0.9351 | High Similarity | NPC261470 |
0.9351 | High Similarity | NPC83922 |
0.9351 | High Similarity | NPC81679 |
0.9346 | High Similarity | NPC263449 |
0.9342 | High Similarity | NPC176665 |
0.9342 | High Similarity | NPC224137 |
0.9342 | High Similarity | NPC469584 |
0.9342 | High Similarity | NPC129684 |
0.9342 | High Similarity | NPC305663 |
0.9342 | High Similarity | NPC110070 |
0.9342 | High Similarity | NPC78225 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC121522 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 | NPD2801 | Approved |
0.9333 | High Similarity | NPD1934 | Approved |
0.9054 | High Similarity | NPD1511 | Approved |
0.9026 | High Similarity | NPD3882 | Suspended |
0.902 | High Similarity | NPD2393 | Clinical (unspecified phase) |
0.8933 | High Similarity | NPD1512 | Approved |
0.8897 | High Similarity | NPD1510 | Phase 2 |
0.8875 | High Similarity | NPD3818 | Discontinued |
0.875 | High Similarity | NPD6167 | Clinical (unspecified phase) |
0.875 | High Similarity | NPD6168 | Clinical (unspecified phase) |
0.875 | High Similarity | NPD6166 | Phase 2 |
0.8718 | High Similarity | NPD3817 | Phase 2 |
0.8701 | High Similarity | NPD4380 | Phase 2 |
0.8621 | High Similarity | NPD1240 | Approved |
0.8621 | High Similarity | NPD943 | Approved |
0.8616 | High Similarity | NPD5494 | Approved |
0.8606 | High Similarity | NPD4338 | Clinical (unspecified phase) |
0.8589 | High Similarity | NPD7054 | Approved |
0.8544 | High Similarity | NPD4868 | Clinical (unspecified phase) |
0.8537 | High Similarity | NPD7472 | Approved |
0.8537 | High Similarity | NPD7074 | Phase 3 |
0.8509 | High Similarity | NPD6232 | Discontinued |
0.8503 | High Similarity | NPD1607 | Approved |
0.8497 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.8467 | Intermediate Similarity | NPD1549 | Phase 2 |
0.8466 | Intermediate Similarity | NPD7473 | Discontinued |
0.84 | Intermediate Similarity | NPD1550 | Clinical (unspecified phase) |
0.84 | Intermediate Similarity | NPD1552 | Clinical (unspecified phase) |
0.8375 | Intermediate Similarity | NPD4381 | Clinical (unspecified phase) |
0.8373 | Intermediate Similarity | NPD6797 | Phase 2 |
0.8333 | Intermediate Similarity | NPD1247 | Approved |
0.8333 | Intermediate Similarity | NPD2796 | Approved |
0.8323 | Intermediate Similarity | NPD7251 | Discontinued |
0.8274 | Intermediate Similarity | NPD7808 | Phase 3 |
0.8261 | Intermediate Similarity | NPD7075 | Discontinued |
0.825 | Intermediate Similarity | NPD5402 | Approved |
0.8212 | Intermediate Similarity | NPD2935 | Discontinued |
0.8194 | Intermediate Similarity | NPD6799 | Approved |
0.8188 | Intermediate Similarity | NPD230 | Phase 1 |
0.8187 | Intermediate Similarity | NPD1465 | Phase 2 |
0.8187 | Intermediate Similarity | NPD7096 | Clinical (unspecified phase) |
0.8144 | Intermediate Similarity | NPD5844 | Phase 1 |
0.8141 | Intermediate Similarity | NPD7410 | Clinical (unspecified phase) |
0.8125 | Intermediate Similarity | NPD6801 | Discontinued |
0.8105 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.8075 | Intermediate Similarity | NPD7819 | Suspended |
0.8047 | Intermediate Similarity | NPD7993 | Clinical (unspecified phase) |
0.8041 | Intermediate Similarity | NPD3027 | Phase 3 |
0.8038 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.8027 | Intermediate Similarity | NPD9494 | Approved |
0.8026 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.8 | Intermediate Similarity | NPD6599 | Discontinued |
0.7988 | Intermediate Similarity | NPD919 | Approved |
0.795 | Intermediate Similarity | NPD7411 | Suspended |
0.7929 | Intermediate Similarity | NPD7804 | Clinical (unspecified phase) |
0.7914 | Intermediate Similarity | NPD8443 | Clinical (unspecified phase) |
0.7904 | Intermediate Similarity | NPD3926 | Phase 2 |
0.7886 | Intermediate Similarity | NPD8397 | Clinical (unspecified phase) |
0.7885 | Intermediate Similarity | NPD3750 | Approved |
0.7881 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.7881 | Intermediate Similarity | NPD1613 | Approved |
0.7852 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.7829 | Intermediate Similarity | NPD447 | Suspended |
0.7812 | Intermediate Similarity | NPD5403 | Approved |
0.7799 | Intermediate Similarity | NPD2533 | Approved |
0.7799 | Intermediate Similarity | NPD2534 | Approved |
0.7799 | Intermediate Similarity | NPD5401 | Approved |
0.7799 | Intermediate Similarity | NPD2532 | Approved |
0.7792 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7791 | Intermediate Similarity | NPD6559 | Discontinued |
0.7785 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7784 | Intermediate Similarity | NPD6959 | Discontinued |
0.7755 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7742 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7722 | Intermediate Similarity | NPD6190 | Approved |
0.7711 | Intermediate Similarity | NPD3749 | Approved |
0.7707 | Intermediate Similarity | NPD2800 | Approved |
0.7702 | Intermediate Similarity | NPD920 | Approved |
0.7665 | Intermediate Similarity | NPD6234 | Discontinued |
0.7654 | Intermediate Similarity | NPD1653 | Approved |
0.7651 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7647 | Intermediate Similarity | NPD7852 | Clinical (unspecified phase) |
0.7625 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.7614 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7598 | Intermediate Similarity | NPD7879 | Clinical (unspecified phase) |
0.7595 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.758 | Intermediate Similarity | NPD2344 | Approved |
0.7578 | Intermediate Similarity | NPD642 | Clinical (unspecified phase) |
0.7576 | Intermediate Similarity | NPD37 | Approved |
0.7568 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7564 | Intermediate Similarity | NPD3748 | Approved |
0.7558 | Intermediate Similarity | NPD3751 | Discontinued |
0.7548 | Intermediate Similarity | NPD6651 | Approved |
0.7547 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7516 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7516 | Intermediate Similarity | NPD2313 | Discontinued |
0.75 | Intermediate Similarity | NPD3226 | Approved |
0.75 | Intermediate Similarity | NPD7501 | Clinical (unspecified phase) |
0.7486 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7485 | Intermediate Similarity | NPD5242 | Approved |
0.7484 | Intermediate Similarity | NPD1243 | Approved |
0.7484 | Intermediate Similarity | NPD1933 | Approved |
0.7483 | Intermediate Similarity | NPD2798 | Approved |
0.7471 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7453 | Intermediate Similarity | NPD643 | Clinical (unspecified phase) |
0.744 | Intermediate Similarity | NPD4965 | Approved |
0.744 | Intermediate Similarity | NPD4966 | Approved |
0.744 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7429 | Intermediate Similarity | NPD5953 | Discontinued |
0.7414 | Intermediate Similarity | NPD7286 | Phase 2 |
0.7407 | Intermediate Similarity | NPD7390 | Discontinued |
0.7391 | Intermediate Similarity | NPD2309 | Approved |
0.7384 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7362 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.7358 | Intermediate Similarity | NPD2346 | Discontinued |
0.7356 | Intermediate Similarity | NPD7228 | Approved |
0.7345 | Intermediate Similarity | NPD4419 | Clinical (unspecified phase) |
0.7342 | Intermediate Similarity | NPD2799 | Discontinued |
0.7326 | Intermediate Similarity | NPD3787 | Discontinued |
0.7312 | Intermediate Similarity | NPD6777 | Approved |
0.7312 | Intermediate Similarity | NPD6782 | Approved |
0.7312 | Intermediate Similarity | NPD6780 | Approved |
0.7312 | Intermediate Similarity | NPD6779 | Approved |
0.7312 | Intermediate Similarity | NPD6776 | Approved |
0.7312 | Intermediate Similarity | NPD6778 | Approved |
0.7312 | Intermediate Similarity | NPD6781 | Approved |
0.7305 | Intermediate Similarity | NPD6386 | Approved |
0.7305 | Intermediate Similarity | NPD6385 | Approved |
0.7303 | Intermediate Similarity | NPD1203 | Approved |
0.7303 | Intermediate Similarity | NPD1470 | Approved |
0.7301 | Intermediate Similarity | NPD4357 | Discontinued |
0.7297 | Intermediate Similarity | NPD9268 | Approved |
0.7296 | Intermediate Similarity | NPD6099 | Approved |
0.7296 | Intermediate Similarity | NPD6100 | Approved |
0.7279 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7278 | Intermediate Similarity | NPD5353 | Approved |
0.7267 | Intermediate Similarity | NPD1547 | Clinical (unspecified phase) |
0.7262 | Intermediate Similarity | NPD6844 | Discontinued |
0.7261 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.723 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7225 | Intermediate Similarity | NPD5710 | Approved |
0.7225 | Intermediate Similarity | NPD5711 | Approved |
0.7208 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7208 | Intermediate Similarity | NPD2899 | Discontinued |
0.7196 | Intermediate Similarity | NPD7435 | Discontinued |
0.7186 | Intermediate Similarity | NPD7458 | Discontinued |
0.7182 | Intermediate Similarity | NPD8434 | Phase 2 |
0.7182 | Intermediate Similarity | NPD8150 | Discontinued |
0.7161 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7161 | Intermediate Similarity | NPD4908 | Phase 1 |
0.716 | Intermediate Similarity | NPD2654 | Approved |
0.7152 | Intermediate Similarity | NPD1201 | Approved |
0.7152 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7151 | Intermediate Similarity | NPD8090 | Clinical (unspecified phase) |
0.7125 | Intermediate Similarity | NPD7033 | Discontinued |
0.7125 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7117 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7114 | Intermediate Similarity | NPD9545 | Approved |
0.7111 | Intermediate Similarity | NPD8313 | Approved |
0.7111 | Intermediate Similarity | NPD8312 | Approved |
0.7105 | Intermediate Similarity | NPD7696 | Phase 3 |
0.7105 | Intermediate Similarity | NPD3972 | Approved |
0.7105 | Intermediate Similarity | NPD7698 | Approved |
0.7105 | Intermediate Similarity | NPD9717 | Approved |
0.7105 | Intermediate Similarity | NPD7697 | Approved |
0.7103 | Intermediate Similarity | NPD228 | Approved |
0.7098 | Intermediate Similarity | NPD8151 | Discontinued |
0.7095 | Intermediate Similarity | NPD9493 | Approved |
0.707 | Intermediate Similarity | NPD3268 | Approved |
0.707 | Intermediate Similarity | NPD3764 | Approved |
0.707 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7068 | Intermediate Similarity | NPD7871 | Phase 2 |
0.7068 | Intermediate Similarity | NPD7870 | Phase 2 |
0.7059 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7059 | Intermediate Similarity | NPD2983 | Phase 2 |
0.7056 | Intermediate Similarity | NPD7549 | Discontinued |
0.7053 | Intermediate Similarity | NPD6823 | Phase 2 |
0.7047 | Intermediate Similarity | NPD7701 | Phase 2 |
0.7043 | Intermediate Similarity | NPD6534 | Approved |
0.7043 | Intermediate Similarity | NPD4360 | Phase 2 |
0.7043 | Intermediate Similarity | NPD6535 | Approved |
0.7043 | Intermediate Similarity | NPD4363 | Phase 3 |
0.7039 | Intermediate Similarity | NPD422 | Phase 1 |
0.7037 | Intermediate Similarity | NPD7266 | Discontinued |
0.7025 | Intermediate Similarity | NPD6233 | Phase 2 |
0.6995 | Remote Similarity | NPD7584 | Approved |
0.6993 | Remote Similarity | NPD1608 | Approved |
0.6993 | Remote Similarity | NPD2981 | Phase 2 |
0.6987 | Remote Similarity | NPD2861 | Phase 2 |
0.6977 | Remote Similarity | NPD4288 | Approved |
0.6975 | Remote Similarity | NPD5408 | Approved |
0.6975 | Remote Similarity | NPD5404 | Approved |
0.6975 | Remote Similarity | NPD5406 | Approved |
0.6975 | Remote Similarity | NPD5405 | Approved |
0.6974 | Remote Similarity | NPD7874 | Approved |
0.6974 | Remote Similarity | NPD7875 | Clinical (unspecified phase) |
0.6968 | Remote Similarity | NPD2797 | Approved |
0.6962 | Remote Similarity | NPD6798 | Discontinued |
0.6962 | Remote Similarity | NPD411 | 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.