Molecular Weight:   | 352.09 |
Volume:   | 343.344 |
LogP:   | 3.931 |
LogD:   | 3.791 |
LogS:   | -6.115 |
# Rotatable Bonds:   | 3 |
TPSA:   | 63.22 |
# H-Bond Aceptor:   | 6 |
# H-Bond Donor:   | 0 |
# Rings:   | 5 |
# Heavy Atoms:   | 6 |
QED Drug-Likeness Score:   | 0.625 |
Synthetic Accessibility Score:   | 3.098 |
Fsp3:   | 0.25 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.046 |
MDCK Permeability:   | 2.9305811040103436e-05 |
Pgp-inhibitor:   | 0.998 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.001 |
20% Bioavailability (F20%):   | 0.023 |
30% Bioavailability (F30%):   | 0.007 |
Blood-Brain-Barrier Penetration (BBB):   | 0.014 |
Plasma Protein Binding (PPB):   | 99.70003509521484% |
Volume Distribution (VD):   | 0.577 |
Pgp-substrate:   | 1.5363420248031616% |
CYP1A2-inhibitor:   | 0.989 |
CYP1A2-substrate:   | 0.143 |
CYP2C19-inhibitor:   | 0.983 |
CYP2C19-substrate:   | 0.083 |
CYP2C9-inhibitor:   | 0.913 |
CYP2C9-substrate:   | 0.775 |
CYP2D6-inhibitor:   | 0.987 |
CYP2D6-substrate:   | 0.852 |
CYP3A4-inhibitor:   | 0.976 |
CYP3A4-substrate:   | 0.223 |
Clearance (CL):   | 16.499 |
Half-life (T1/2):   | 0.192 |
hERG Blockers:   | 0.103 |
Human Hepatotoxicity (H-HT):   | 0.166 |
Drug-inuced Liver Injury (DILI):   | 0.858 |
AMES Toxicity:   | 0.766 |
Rat Oral Acute Toxicity:   | 0.083 |
Maximum Recommended Daily Dose:   | 0.87 |
Skin Sensitization:   | 0.758 |
Carcinogencity:   | 0.876 |
Eye Corrosion:   | 0.003 |
Eye Irritation:   | 0.407 |
Respiratory Toxicity:   | 0.417 |
Natural Product ID:   | NPC230968 |
Common Name*:   | Savinin |
IUPAC Name:   | (3E,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-benzodioxol-5-ylmethylidene)oxolan-2-one |
Synonyms:   | Savinin |
Standard InCHIKey:   | CMJGAYUQSLJSCR-ULIPXBITSA-N |
Standard InCHI:   | InChI=1S/C20H16O6/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16/h1-4,6-8,14H,5,9-11H2/b15-6+/t14-/m0/s1 |
SMILES:   | O=C1OC[C@@H](/C/1=Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL395263 |
PubChem CID:   |
5281867 |
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 |
---|---|---|---|---|---|---|---|---|
NPO17839 | Machaerium mucronulatum | Species | Dolichopodidae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1016/S0031-9422(00)94598-9] |
NPO25454 | Plumbago europaea | Species | Plumbaginaceae | Eukaryota | n.a. | root | n.a. | DOI[10.2225/vol5-issue3-fulltext-4] |
NPO21302 | Cladosporium herbarum | Species | Cladosporiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[11325242] |
NPO7174 | Callyspongia truncata | Species | Callyspongiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12088440] |
NPO15275 | Briareum asbestinum | Species | Briareidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12662092] |
NPO7174 | Callyspongia truncata | Species | Callyspongiidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[12713420] |
NPO7090 | Ammi majus | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15009205] |
NPO8520 | Mucor spinosus | Species | Mucoraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15844967] |
NPO21302 | Cladosporium herbarum | Species | Cladosporiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16038560] |
NPO15275 | Briareum asbestinum | Species | Briareidae | Eukaryota | n.a. | Caribbean | n.a. |
PMID[1686898] |
NPO1338 | Arcangelisia gusanlung | Species | Menispermaceae | Eukaryota | n.a. | stem | n.a. |
PMID[21500777] |
NPO9604 | Amycolatopsis lurida | Species | Pseudonocardiaceae | Bacteria | n.a. | n.a. | n.a. |
PMID[25323720] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | rhizomes | Liaoning province, China | 2011-SEP |
PMID[25927664] |
NPO16966 | Leptospermum scoparium | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26731565] |
NPO18983 | Cleidion brevipetiolatum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31419126] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32319765] |
NPO8725 | Aristolochia indica | Species | Aristolochiaceae | Eukaryota | roots | n.a. | n.a. |
PMID[6539809] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO16293 | Babylonia japonica | Species | Buccinidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13963 | Laurencia elata | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17385 | Magnolia acuminata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8725 | Aristolochia indica | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO7090 | Ammi majus | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14407 | Stachyurus praecox | Species | Stachyuraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19127 | Citrus tankan | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25454 | Plumbago europaea | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18306 | Juniperus thurifera | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18306 | Juniperus thurifera | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13963 | Laurencia elata | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16293 | Babylonia japonica | Species | Buccinidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17385 | Magnolia acuminata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5764 | Ophioglossum vulgatum | Species | Ophioglossaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15358 | Entandrophragma cylindricum | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO7090 | Ammi majus | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19127 | Citrus tankan | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8725 | Aristolochia indica | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25454 | Plumbago europaea | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14407 | Stachyurus praecox | Species | Stachyuraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17831 | Millettia racemosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO7090 | Ammi majus | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17385 | Magnolia acuminata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19127 | Citrus tankan | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO753 | Acanthopanax sessiliflorum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO15358 | Entandrophragma cylindricum | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18575 | Ochtodes crockeri | Species | Rhizophyllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18173 | Pyrocystis lunula | Species | Pyrocystaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14567 | Ursinia anethoides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16293 | Babylonia japonica | Species | Buccinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1338 | Arcangelisia gusanlung | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3050 | Cladonia pseudodidyma | Species | Cladoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19189 | Brickellia pendula | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2360 | Jatropha mahafalensis | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18983 | Cleidion brevipetiolatum | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17596 | Ficus maxima | Species | Moraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9535 | Cortinarius basirubescens | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17831 | Millettia racemosa | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18306 | Juniperus thurifera | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18377 | Chaetomium retardatum | Species | Chaetomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21302 | Cladosporium herbarum | Species | Cladosporiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8520 | Mucor spinosus | Species | Mucoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18894 | Karenia mikimotoi | Species | Kareniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17385 | Magnolia acuminata | Species | Magnoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7807 | Polyporus sulphureus | Species | Polyporaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25454 | Plumbago europaea | Species | Plumbaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13963 | Laurencia elata | Species | Rhodomelaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16966 | Leptospermum scoparium | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16829 | Dunaliella acidophila | Species | Dunaliellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17709 | Timonius kaniensis | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15608 | Tanacetum santolina | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16653 | Matteuccia struthiopteris | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19057 | Lentinellus omphalodes | Species | Auriscalpiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17802 | Simmondsia chinensis | Species | Simmondsiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18520 | Helipterum strictum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8725 | Aristolochia indica | Species | Aristolochiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3746 | Hesperocyparis nevadensis | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17275 | Chamaemelum scariosum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12282 | Parmelia conspersa | Species | Parmeliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12801 | Aglaia meridionalis | Species | Meliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18847 | Copaifera paupera | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14236 | Physalis coztomatl | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4424 | Salvia amplexicaulis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18707 | Allium ursinum | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18792 | Crotalaria lechnaultii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19127 | Citrus tankan | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15862 | Eminium lehmannii | Species | Araceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13389 | Cystoseira barbatula | Species | Sargassaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14407 | Stachyurus praecox | Species | Stachyuraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12072 | Escallonia philippiana | Species | Escalloniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13594 | Hippocratea indica | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7174 | Callyspongia truncata | Species | Callyspongiidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8500 | Acanthopanax gracilistylus | Species | Araliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17068 | Talaromyces wortmanni | Species | Trichocomaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5764 | Ophioglossum vulgatum | Species | Ophioglossaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18061 | Anacystis cyanea | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13247 | Stevia pilosa | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11603 | Lathyrus macrorrhizus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7090 | Ammi majus | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9604 | Amycolatopsis lurida | Species | Pseudonocardiaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11677 | Lactobacillus acidophilus | Species | Lactobacillaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10423 | Sibthorpia europaea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15275 | Briareum asbestinum | Species | Briareidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15020 | Flindersia amboinensis | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21938 | Coleus carnosus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17190 | Senecio erraticus | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18242 | Gleichenia glauca | Species | Gleicheniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17839 | Machaerium mucronulatum | Species | Dolichopodidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10712 | Tabebuia rosea | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17718 | Artemisia schmidtiana | Species | Asteraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT189 | Cell Line | Vero | Chlorocebus aethiops | CC50 | > | 750000.0 | nM | PMID[537091] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 16360.1 | nM | PMID[537094] |
NPT478 | Individual Protein | Ataxin-2 | Homo sapiens | Potency | n.a. | 33587.5 | nM | PMID[537094] |
NPT101 | Individual Protein | Glucagon-like peptide 1 receptor | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[537094] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 8199.5 | nM | PMID[537094] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 5804.8 | nM | PMID[537094] |
NPT160 | Individual Protein | TAR DNA-binding protein 43 | Homo sapiens | Potency | n.a. | 22387.2 | nM | PMID[537094] |
NPT535 | Individual Protein | Parathyroid hormone receptor | Homo sapiens | Potency | n.a. | 63095.7 | nM | PMID[537094] |
NPT11 | Individual Protein | Guanine nucleotide-binding protein G(s), subunit alpha | Homo sapiens | Potency | n.a. | 35481.3 | nM | PMID[537094] |
NPT1515 | Organism | SARS coronavirus | SARS coronavirus | EC50 | = | 1130.0 | nM | PMID[537091] |
NPT2 | Others | Unspecified | Ratio CC50/EC50 | > | 667.0 | n.a. | PMID[537091] | |
NPT2 | Others | Unspecified | Ki | = | 9100.0 | nM | PMID[537091] | |
NPT2 | Others | Unspecified | IC50 | = | 25000.0 | nM | PMID[537091] | |
NPT1515 | Organism | SARS coronavirus | SARS coronavirus | Inhibition | < | 25.0 | % | PMID[537091] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | ED50 | = | 22.0 | ug ml-1 | PMID[537093] |
NPT8 | Individual Protein | DNA polymerase iota | Homo sapiens | Potency | n.a. | 28183.8 | nM | PMID[537094] |
NPT84 | Individual Protein | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Rattus norvegicus | AC50 | = | 243.0 | nM | PMID[537094] |
NPT2 | Others | Unspecified | Potency | n.a. | 12589.3 | nM | PMID[537094] | |
NPT2 | Others | Unspecified | AC50 | = | 59800.0 | nM | PMID[537094] | |
NPT2 | Others | Unspecified | AC50 | = | 2660.0 | nM | PMID[537094] | |
NPT2 | Others | Unspecified | AC50 | = | 23110.0 | nM | PMID[537094] | |
NPT2 | Others | Unspecified | Potency | n.a. | 3981.1 | nM | PMID[537094] | |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Potency | n.a. | 20596.2 | nM | PMID[537094] |
NPT2 | Others | Unspecified | Potency | n.a. | 15848.9 | nM | PMID[537094] |
☑ 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 NPC230968 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 | NPC102260 |
0.9692 | High Similarity | NPC110958 |
0.9692 | High Similarity | NPC19890 |
0.9466 | High Similarity | NPC205915 |
0.9265 | High Similarity | NPC218092 |
0.9265 | High Similarity | NPC246474 |
0.9265 | High Similarity | NPC162851 |
0.9071 | High Similarity | NPC193779 |
0.9065 | High Similarity | NPC177644 |
0.9065 | High Similarity | NPC191158 |
0.9008 | High Similarity | NPC223807 |
0.8986 | High Similarity | NPC166137 |
0.8986 | High Similarity | NPC282291 |
0.8936 | High Similarity | NPC3982 |
0.8929 | High Similarity | NPC475000 |
0.8929 | High Similarity | NPC92693 |
0.8929 | High Similarity | NPC218841 |
0.8921 | High Similarity | NPC176586 |
0.8921 | High Similarity | NPC210354 |
0.8881 | High Similarity | NPC24193 |
0.8872 | High Similarity | NPC476748 |
0.8865 | High Similarity | NPC474158 |
0.8832 | High Similarity | NPC90431 |
0.8811 | High Similarity | NPC181464 |
0.8786 | High Similarity | NPC151423 |
0.8786 | High Similarity | NPC40237 |
0.8776 | High Similarity | NPC254163 |
0.8768 | High Similarity | NPC14022 |
0.875 | High Similarity | NPC127827 |
0.8741 | High Similarity | NPC153620 |
0.8741 | High Similarity | NPC24257 |
0.8732 | High Similarity | NPC327052 |
0.8722 | High Similarity | NPC158737 |
0.8692 | High Similarity | NPC114845 |
0.8662 | High Similarity | NPC15743 |
0.8639 | High Similarity | NPC308555 |
0.863 | High Similarity | NPC32079 |
0.8621 | High Similarity | NPC177476 |
0.8621 | High Similarity | NPC262455 |
0.8592 | High Similarity | NPC474288 |
0.8582 | High Similarity | NPC64948 |
0.8581 | High Similarity | NPC54179 |
0.8571 | High Similarity | NPC85830 |
0.8562 | High Similarity | NPC475722 |
0.8551 | High Similarity | NPC5310 |
0.8551 | High Similarity | NPC4982 |
0.8551 | High Similarity | NPC300776 |
0.8551 | High Similarity | NPC176814 |
0.8551 | High Similarity | NPC68779 |
0.855 | High Similarity | NPC301641 |
0.855 | High Similarity | NPC80241 |
0.8543 | High Similarity | NPC239818 |
0.8543 | High Similarity | NPC218471 |
0.8529 | High Similarity | NPC477705 |
0.8529 | High Similarity | NPC477694 |
0.8529 | High Similarity | NPC271208 |
0.8529 | High Similarity | NPC233224 |
0.8529 | High Similarity | NPC134764 |
0.8529 | High Similarity | NPC171550 |
0.8521 | High Similarity | NPC52664 |
0.8503 | High Similarity | NPC164082 |
0.8503 | High Similarity | NPC477700 |
0.85 | High Similarity | NPC166184 |
0.8493 | Intermediate Similarity | NPC145569 |
0.8493 | Intermediate Similarity | NPC216223 |
0.8489 | Intermediate Similarity | NPC211386 |
0.8483 | Intermediate Similarity | NPC80230 |
0.8483 | Intermediate Similarity | NPC104024 |
0.8483 | Intermediate Similarity | NPC304687 |
0.8483 | Intermediate Similarity | NPC101755 |
0.8483 | Intermediate Similarity | NPC65574 |
0.8467 | Intermediate Similarity | NPC82111 |
0.8467 | Intermediate Similarity | NPC261484 |
0.8467 | Intermediate Similarity | NPC477706 |
0.8467 | Intermediate Similarity | NPC227160 |
0.8462 | Intermediate Similarity | NPC137920 |
0.8462 | Intermediate Similarity | NPC86455 |
0.8462 | Intermediate Similarity | NPC125134 |
0.8462 | Intermediate Similarity | NPC69670 |
0.8462 | Intermediate Similarity | NPC472564 |
0.8456 | Intermediate Similarity | NPC348849 |
0.8456 | Intermediate Similarity | NPC178195 |
0.8451 | Intermediate Similarity | NPC51681 |
0.8451 | Intermediate Similarity | NPC28398 |
0.8425 | Intermediate Similarity | NPC40654 |
0.8425 | Intermediate Similarity | NPC262804 |
0.8406 | Intermediate Similarity | NPC100223 |
0.8406 | Intermediate Similarity | NPC158526 |
0.8406 | Intermediate Similarity | NPC16830 |
0.8406 | Intermediate Similarity | NPC129687 |
0.8406 | Intermediate Similarity | NPC171928 |
0.8406 | Intermediate Similarity | NPC33611 |
0.8403 | Intermediate Similarity | NPC46880 |
0.84 | Intermediate Similarity | NPC186316 |
0.8397 | Intermediate Similarity | NPC344161 |
0.8385 | Intermediate Similarity | NPC277460 |
0.8382 | Intermediate Similarity | NPC165128 |
0.8382 | Intermediate Similarity | NPC57119 |
0.8382 | Intermediate Similarity | NPC158471 |
0.8382 | Intermediate Similarity | NPC226862 |
0.837 | Intermediate Similarity | NPC40352 |
0.837 | Intermediate Similarity | NPC213711 |
0.8369 | Intermediate Similarity | NPC231719 |
0.8369 | Intermediate Similarity | NPC52968 |
0.8367 | Intermediate Similarity | NPC293757 |
0.8367 | Intermediate Similarity | NPC668 |
0.8367 | Intermediate Similarity | NPC174512 |
0.8367 | Intermediate Similarity | NPC477695 |
0.8367 | Intermediate Similarity | NPC477698 |
0.8367 | Intermediate Similarity | NPC474965 |
0.8357 | Intermediate Similarity | NPC72796 |
0.8357 | Intermediate Similarity | NPC44245 |
0.8346 | Intermediate Similarity | NPC256167 |
0.8333 | Intermediate Similarity | NPC471877 |
0.8322 | Intermediate Similarity | NPC56184 |
0.8311 | Intermediate Similarity | NPC149505 |
0.831 | Intermediate Similarity | NPC178290 |
0.8309 | Intermediate Similarity | NPC286683 |
0.8308 | Intermediate Similarity | NPC199209 |
0.8308 | Intermediate Similarity | NPC212643 |
0.8301 | Intermediate Similarity | NPC139876 |
0.8298 | Intermediate Similarity | NPC11453 |
0.8289 | Intermediate Similarity | NPC19600 |
0.8289 | Intermediate Similarity | NPC82733 |
0.8289 | Intermediate Similarity | NPC76458 |
0.8288 | Intermediate Similarity | NPC189054 |
0.8286 | Intermediate Similarity | NPC47181 |
0.8286 | Intermediate Similarity | NPC37065 |
0.8276 | Intermediate Similarity | NPC474036 |
0.8271 | Intermediate Similarity | NPC193484 |
0.8255 | Intermediate Similarity | NPC210642 |
0.8255 | Intermediate Similarity | NPC303519 |
0.8255 | Intermediate Similarity | NPC13985 |
0.8252 | Intermediate Similarity | NPC470855 |
0.8235 | Intermediate Similarity | NPC76211 |
0.8235 | Intermediate Similarity | NPC15764 |
0.8231 | Intermediate Similarity | NPC25496 |
0.8227 | Intermediate Similarity | NPC18576 |
0.8227 | Intermediate Similarity | NPC189474 |
0.8227 | Intermediate Similarity | NPC474139 |
0.8224 | Intermediate Similarity | NPC115123 |
0.8224 | Intermediate Similarity | NPC239113 |
0.8224 | Intermediate Similarity | NPC473900 |
0.8219 | Intermediate Similarity | NPC223185 |
0.8201 | Intermediate Similarity | NPC192255 |
0.82 | Intermediate Similarity | NPC477699 |
0.8194 | Intermediate Similarity | NPC29599 |
0.8194 | Intermediate Similarity | NPC323601 |
0.8194 | Intermediate Similarity | NPC100675 |
0.8188 | Intermediate Similarity | NPC241354 |
0.8188 | Intermediate Similarity | NPC158635 |
0.8188 | Intermediate Similarity | NPC229882 |
0.8182 | Intermediate Similarity | NPC96593 |
0.8182 | Intermediate Similarity | NPC470637 |
0.8182 | Intermediate Similarity | NPC57501 |
0.8175 | Intermediate Similarity | NPC177167 |
0.8169 | Intermediate Similarity | NPC143895 |
0.8162 | Intermediate Similarity | NPC120066 |
0.8158 | Intermediate Similarity | NPC234730 |
0.8156 | Intermediate Similarity | NPC31530 |
0.8151 | Intermediate Similarity | NPC141569 |
0.8151 | Intermediate Similarity | NPC477701 |
0.8151 | Intermediate Similarity | NPC166884 |
0.8143 | Intermediate Similarity | NPC7744 |
0.8138 | Intermediate Similarity | NPC253481 |
0.8138 | Intermediate Similarity | NPC253722 |
0.8138 | Intermediate Similarity | NPC31751 |
0.8138 | Intermediate Similarity | NPC104956 |
0.8133 | Intermediate Similarity | NPC474975 |
0.8129 | Intermediate Similarity | NPC288149 |
0.8129 | Intermediate Similarity | NPC309335 |
0.8129 | Intermediate Similarity | NPC191352 |
0.8129 | Intermediate Similarity | NPC296540 |
0.8129 | Intermediate Similarity | NPC239890 |
0.8129 | Intermediate Similarity | NPC209411 |
0.8129 | Intermediate Similarity | NPC258322 |
0.8129 | Intermediate Similarity | NPC15212 |
0.8125 | Intermediate Similarity | NPC278076 |
0.8121 | Intermediate Similarity | NPC85141 |
0.8112 | Intermediate Similarity | NPC101807 |
0.8112 | Intermediate Similarity | NPC469981 |
0.8108 | Intermediate Similarity | NPC476336 |
0.8105 | Intermediate Similarity | NPC261090 |
0.8105 | Intermediate Similarity | NPC478055 |
0.8102 | Intermediate Similarity | NPC120225 |
0.8102 | Intermediate Similarity | NPC213552 |
0.8099 | Intermediate Similarity | NPC113295 |
0.8099 | Intermediate Similarity | NPC148893 |
0.8099 | Intermediate Similarity | NPC49235 |
0.8099 | Intermediate Similarity | NPC477301 |
0.8099 | Intermediate Similarity | NPC25333 |
0.8092 | Intermediate Similarity | NPC273578 |
0.8092 | Intermediate Similarity | NPC30009 |
0.8092 | Intermediate Similarity | NPC103197 |
0.8092 | Intermediate Similarity | NPC111225 |
0.8092 | Intermediate Similarity | NPC136757 |
0.8085 | Intermediate Similarity | NPC136750 |
0.8085 | Intermediate Similarity | NPC169973 |
0.8085 | Intermediate Similarity | NPC266848 |
0.8082 | Intermediate Similarity | NPC106920 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC230968 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 |
---|---|---|---|
0.8472 | Intermediate Similarity | NPD6143 | Clinical (unspecified phase) |
0.8176 | Intermediate Similarity | NPD6980 | Clinical (unspecified phase) |
0.803 | Intermediate Similarity | NPD5536 | Phase 2 |
0.7987 | Intermediate Similarity | NPD4967 | Phase 2 |
0.7987 | Intermediate Similarity | NPD4966 | Approved |
0.7987 | Intermediate Similarity | NPD4965 | Approved |
0.7885 | Intermediate Similarity | NPD6234 | Discontinued |
0.7863 | Intermediate Similarity | NPD5283 | Phase 1 |
0.7792 | Intermediate Similarity | NPD37 | Approved |
0.7778 | Intermediate Similarity | NPD7028 | Phase 2 |
0.777 | Intermediate Similarity | NPD4109 | Clinical (unspecified phase) |
0.777 | Intermediate Similarity | NPD4110 | Phase 3 |
0.7737 | Intermediate Similarity | NPD3705 | Approved |
0.7708 | Intermediate Similarity | NPD1933 | Approved |
0.7673 | Intermediate Similarity | NPD7199 | Phase 2 |
0.7626 | Intermediate Similarity | NPD4379 | Clinical (unspecified phase) |
0.7586 | Intermediate Similarity | NPD6355 | Discontinued |
0.7578 | Intermediate Similarity | NPD7184 | Clinical (unspecified phase) |
0.7546 | Intermediate Similarity | NPD7228 | Approved |
0.7538 | Intermediate Similarity | NPD1358 | Approved |
0.7517 | Intermediate Similarity | NPD2979 | Phase 3 |
0.75 | Intermediate Similarity | NPD6385 | Approved |
0.75 | Intermediate Similarity | NPD2438 | Suspended |
0.75 | Intermediate Similarity | NPD6386 | Approved |
0.7482 | Intermediate Similarity | NPD1281 | Approved |
0.7462 | Intermediate Similarity | NPD3134 | Approved |
0.7439 | Intermediate Similarity | NPD3818 | Discontinued |
0.7405 | Intermediate Similarity | NPD5563 | Clinical (unspecified phase) |
0.7396 | Intermediate Similarity | NPD8055 | Clinical (unspecified phase) |
0.7391 | Intermediate Similarity | NPD5585 | Approved |
0.7391 | Intermediate Similarity | NPD1357 | Approved |
0.7389 | Intermediate Similarity | NPD6873 | Phase 2 |
0.7379 | Intermediate Similarity | NPD6798 | Discontinued |
0.7372 | Intermediate Similarity | NPD7458 | Discontinued |
0.7365 | Intermediate Similarity | NPD7240 | Approved |
0.7338 | Intermediate Similarity | NPD17 | Approved |
0.7333 | Intermediate Similarity | NPD1241 | Discontinued |
0.7324 | Intermediate Similarity | NPD1283 | Approved |
0.7324 | Intermediate Similarity | NPD1876 | Approved |
0.7319 | Intermediate Similarity | NPD1894 | Discontinued |
0.7315 | Intermediate Similarity | NPD2799 | Discontinued |
0.7303 | Intermediate Similarity | NPD4628 | Phase 3 |
0.7297 | Intermediate Similarity | NPD2492 | Phase 1 |
0.7292 | Intermediate Similarity | NPD9494 | Approved |
0.7284 | Intermediate Similarity | NPD5494 | Approved |
0.7267 | Intermediate Similarity | NPD2531 | Phase 2 |
0.7267 | Intermediate Similarity | NPD2935 | Discontinued |
0.7266 | Intermediate Similarity | NPD1651 | Approved |
0.7266 | Intermediate Similarity | NPD5691 | Approved |
0.7262 | Intermediate Similarity | NPD7685 | Pre-registration |
0.7259 | Intermediate Similarity | NPD5535 | Approved |
0.7255 | Intermediate Similarity | NPD5084 | Clinical (unspecified phase) |
0.7241 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7239 | Intermediate Similarity | NPD8127 | Discontinued |
0.7235 | Intermediate Similarity | NPD7090 | Clinical (unspecified phase) |
0.723 | Intermediate Similarity | NPD447 | Suspended |
0.7222 | Intermediate Similarity | NPD2798 | Approved |
0.7219 | Intermediate Similarity | NPD7266 | Discontinued |
0.7211 | Intermediate Similarity | NPD6233 | Phase 2 |
0.7211 | Intermediate Similarity | NPD4062 | Phase 3 |
0.7211 | Intermediate Similarity | NPD8032 | Phase 2 |
0.7205 | Intermediate Similarity | NPD3882 | Suspended |
0.7205 | Intermediate Similarity | NPD4868 | Clinical (unspecified phase) |
0.7192 | Intermediate Similarity | NPD7095 | Approved |
0.719 | Intermediate Similarity | NPD8166 | Discontinued |
0.7183 | Intermediate Similarity | NPD1608 | Approved |
0.7183 | Intermediate Similarity | NPD3972 | Approved |
0.7179 | Intermediate Similarity | NPD6273 | Approved |
0.7171 | Intermediate Similarity | NPD5958 | Discontinued |
0.7163 | Intermediate Similarity | NPD3847 | Discontinued |
0.7162 | Intermediate Similarity | NPD4060 | Phase 1 |
0.7153 | Intermediate Similarity | NPD2797 | Approved |
0.7153 | Intermediate Similarity | NPD3266 | Approved |
0.7153 | Intermediate Similarity | NPD3267 | Approved |
0.7152 | Intermediate Similarity | NPD5242 | Approved |
0.7143 | Intermediate Similarity | NPD3887 | Approved |
0.7143 | Intermediate Similarity | NPD6190 | Approved |
0.7143 | Intermediate Similarity | NPD3817 | Phase 2 |
0.7143 | Intermediate Similarity | NPD3764 | Approved |
0.7133 | Intermediate Similarity | NPD7097 | Phase 1 |
0.7133 | Intermediate Similarity | NPD4359 | Approved |
0.7117 | Intermediate Similarity | NPD919 | Approved |
0.7114 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7105 | Intermediate Similarity | NPD2343 | Clinical (unspecified phase) |
0.7097 | Intermediate Similarity | NPD6783 | Clinical (unspecified phase) |
0.7076 | Intermediate Similarity | NPD7281 | Phase 3 |
0.7076 | Intermediate Similarity | NPD7280 | Phase 3 |
0.7037 | Intermediate Similarity | NPD5978 | Approved |
0.7037 | Intermediate Similarity | NPD5977 | Approved |
0.7037 | Intermediate Similarity | NPD5353 | Approved |
0.7027 | Intermediate Similarity | NPD6859 | Clinical (unspecified phase) |
0.7027 | Intermediate Similarity | NPD2313 | Discontinued |
0.7027 | Intermediate Similarity | NPD3268 | Approved |
0.7018 | Intermediate Similarity | NPD4338 | Clinical (unspecified phase) |
0.7013 | Intermediate Similarity | NPD7421 | Clinical (unspecified phase) |
0.7007 | Intermediate Similarity | NPD2614 | Approved |
0.7006 | Intermediate Similarity | NPD3146 | Approved |
0.7006 | Intermediate Similarity | NPD3688 | Clinical (unspecified phase) |
0.6993 | Remote Similarity | NPD1535 | Discovery |
0.6993 | Remote Similarity | NPD2353 | Approved |
0.6993 | Remote Similarity | NPD1547 | Clinical (unspecified phase) |
0.6993 | Remote Similarity | NPD2355 | Clinical (unspecified phase) |
0.6983 | Remote Similarity | NPD4420 | Approved |
0.6981 | Remote Similarity | NPD1653 | Approved |
0.6975 | Remote Similarity | NPD1006 | Clinical (unspecified phase) |
0.6974 | Remote Similarity | NPD3748 | Approved |
0.6972 | Remote Similarity | NPD4626 | Approved |
0.6959 | Remote Similarity | NPD5952 | Clinical (unspecified phase) |
0.6959 | Remote Similarity | NPD3027 | Phase 3 |
0.6954 | Remote Similarity | NPD2653 | Approved |
0.6948 | Remote Similarity | NPD4534 | Discontinued |
0.6946 | Remote Similarity | NPD3926 | Phase 2 |
0.6944 | Remote Similarity | NPD1481 | Phase 2 |
0.6943 | Remote Similarity | NPD6799 | Approved |
0.6941 | Remote Similarity | NPD7074 | Phase 3 |
0.6937 | Remote Similarity | NPD3455 | Phase 2 |
0.6934 | Remote Similarity | NPD228 | Approved |
0.6933 | Remote Similarity | NPD4307 | Phase 2 |
0.6928 | Remote Similarity | NPD6032 | Approved |
0.6923 | Remote Similarity | NPD3496 | Discontinued |
0.6914 | Remote Similarity | NPD1934 | Approved |
0.6913 | Remote Similarity | NPD5111 | Phase 2 |
0.6913 | Remote Similarity | NPD5110 | Phase 2 |
0.6913 | Remote Similarity | NPD5109 | Approved |
0.6912 | Remote Similarity | NPD2067 | Discontinued |
0.6892 | Remote Similarity | NPD5752 | Clinical (unspecified phase) |
0.6887 | Remote Similarity | NPD230 | Phase 1 |
0.6887 | Remote Similarity | NPD4622 | Approved |
0.6887 | Remote Similarity | NPD4618 | Approved |
0.6886 | Remote Similarity | NPD6232 | Discontinued |
0.6885 | Remote Similarity | NPD7680 | Approved |
0.6883 | Remote Similarity | NPD2346 | Discontinued |
0.6882 | Remote Similarity | NPD7054 | Approved |
0.6882 | Remote Similarity | NPD5844 | Phase 1 |
0.6875 | Remote Similarity | NPD7235 | Clinical (unspecified phase) |
0.6875 | Remote Similarity | NPD8397 | Clinical (unspecified phase) |
0.6871 | Remote Similarity | NPD2801 | Approved |
0.6871 | Remote Similarity | NPD8455 | Phase 2 |
0.6871 | Remote Similarity | NPD5647 | Approved |
0.6867 | Remote Similarity | NPD4870 | Approved |
0.6864 | Remote Similarity | NPD7473 | Discontinued |
0.6861 | Remote Similarity | NPD2181 | Clinical (unspecified phase) |
0.686 | Remote Similarity | NPD6559 | Discontinued |
0.6859 | Remote Similarity | NPD7003 | Approved |
0.6848 | Remote Similarity | NPD4381 | Clinical (unspecified phase) |
0.6842 | Remote Similarity | NPD6653 | Approved |
0.6842 | Remote Similarity | NPD7472 | Approved |
0.6838 | Remote Similarity | NPD2684 | Approved |
0.6835 | Remote Similarity | NPD4357 | Discontinued |
0.6832 | Remote Similarity | NPD5808 | Clinical (unspecified phase) |
0.6831 | Remote Similarity | NPD5005 | Approved |
0.6831 | Remote Similarity | NPD5006 | Approved |
0.6828 | Remote Similarity | NPD2981 | Phase 2 |
0.6826 | Remote Similarity | NPD1247 | Approved |
0.6821 | Remote Similarity | NPD4140 | Approved |
0.6818 | Remote Similarity | NPD4477 | Approved |
0.6818 | Remote Similarity | NPD4476 | Approved |
0.6818 | Remote Similarity | NPD2796 | Approved |
0.6815 | Remote Similarity | NPD2354 | Approved |
0.6803 | Remote Similarity | NPD1203 | Approved |
0.6798 | Remote Similarity | NPD7296 | Approved |
0.6797 | Remote Similarity | NPD5688 | Approved |
0.6797 | Remote Similarity | NPD5689 | Approved |
0.6792 | Remote Similarity | NPD7004 | Clinical (unspecified phase) |
0.679 | Remote Similarity | NPD6599 | Discontinued |
0.6781 | Remote Similarity | NPD2983 | Phase 2 |
0.6781 | Remote Similarity | NPD2982 | Phase 2 |
0.6776 | Remote Similarity | NPD4340 | Discontinued |
0.6776 | Remote Similarity | NPD3657 | Discovery |
0.6774 | Remote Similarity | NPD2344 | Approved |
0.6772 | Remote Similarity | NPD7440 | Discontinued |
0.6768 | Remote Similarity | NPD1465 | Phase 2 |
0.6768 | Remote Similarity | NPD7819 | Suspended |
0.6768 | Remote Similarity | NPD7096 | Clinical (unspecified phase) |
0.6768 | Remote Similarity | NPD2393 | Clinical (unspecified phase) |
0.6763 | Remote Similarity | NPD7843 | Approved |
0.6758 | Remote Similarity | NPD7237 | Clinical (unspecified phase) |
0.6755 | Remote Similarity | NPD6663 | Approved |
0.6755 | Remote Similarity | NPD554 | Clinical (unspecified phase) |
0.6753 | Remote Similarity | NPD6029 | Clinical (unspecified phase) |
0.6753 | Remote Similarity | NPD4108 | Discontinued |
0.6753 | Remote Similarity | NPD4308 | Phase 3 |
0.6753 | Remote Similarity | NPD6028 | Clinical (unspecified phase) |
0.6752 | Remote Similarity | NPD3750 | Approved |
0.6752 | Remote Similarity | NPD1878 | Clinical (unspecified phase) |
0.675 | Remote Similarity | NPD7314 | Clinical (unspecified phase) |
0.6742 | Remote Similarity | NPD1238 | Approved |
0.6741 | Remote Similarity | NPD9697 | Approved |
0.6738 | Remote Similarity | NPD7157 | Approved |
0.6736 | Remote Similarity | NPD1778 | Approved |
0.6731 | Remote Similarity | NPD7596 | Clinical (unspecified phase) |
0.6731 | Remote Similarity | NPD2897 | Discontinued |
0.6727 | Remote Similarity | NPD5402 | Approved |
0.6726 | Remote Similarity | NPD2821 | Approved |
0.6724 | Remote Similarity | NPD7808 | Phase 3 |
0.6713 | Remote Similarity | NPD9545 | Approved |
0.6711 | Remote Similarity | NPD3619 | Clinical (unspecified phase) |
0.6711 | Remote Similarity | NPD3620 | Phase 2 |
0.6711 | Remote Similarity | NPD3018 | Phase 2 |
0.671 | Remote Similarity | NPD1501 | Clinical (unspecified phase) |
Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.