Molecular Weight:   | 226.07 |
Volume:   | 228.854 |
LogP:   | 2.313 |
LogD:   | 2.308 |
LogS:   | -3.153 |
# Rotatable Bonds:   | 2 |
TPSA:   | 54.98 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 1 |
# Rings:   | 3 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.648 |
Synthetic Accessibility Score:   | 2.107 |
Fsp3:   | 0.077 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Accepted |
GSK Rule:   | Accepted |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.923 |
MDCK Permeability:   | 2.144149038940668e-05 |
Pgp-inhibitor:   | 0.005 |
Pgp-substrate:   | 0.001 |
Human Intestinal Absorption (HIA):   | 0.004 |
20% Bioavailability (F20%):   | 0.008 |
30% Bioavailability (F30%):   | 0.029 |
Blood-Brain-Barrier Penetration (BBB):   | 0.961 |
Plasma Protein Binding (PPB):   | 84.69815063476562% |
Volume Distribution (VD):   | 0.804 |
Pgp-substrate:   | 13.425803184509277% |
CYP1A2-inhibitor:   | 0.991 |
CYP1A2-substrate:   | 0.931 |
CYP2C19-inhibitor:   | 0.702 |
CYP2C19-substrate:   | 0.34 |
CYP2C9-inhibitor:   | 0.3 |
CYP2C9-substrate:   | 0.865 |
CYP2D6-inhibitor:   | 0.692 |
CYP2D6-substrate:   | 0.739 |
CYP3A4-inhibitor:   | 0.692 |
CYP3A4-substrate:   | 0.194 |
Clearance (CL):   | 5.178 |
Half-life (T1/2):   | 0.515 |
hERG Blockers:   | 0.034 |
Human Hepatotoxicity (H-HT):   | 0.875 |
Drug-inuced Liver Injury (DILI):   | 0.966 |
AMES Toxicity:   | 0.205 |
Rat Oral Acute Toxicity:   | 0.533 |
Maximum Recommended Daily Dose:   | 0.879 |
Skin Sensitization:   | 0.664 |
Carcinogencity:   | 0.246 |
Eye Corrosion:   | 0.014 |
Eye Irritation:   | 0.964 |
Respiratory Toxicity:   | 0.978 |
Natural Product ID:   | NPC266249 |
Common Name*:   | 1-Methoxycarbonyl-Beta-Carboline |
IUPAC Name:   | methyl 9H-pyrido[3,4-b]indole-1-carboxylate |
Synonyms:   | |
Standard InCHIKey:   | FRNCTTUBAHKEBZ-UHFFFAOYSA-N |
Standard InCHI:   | InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3 |
SMILES:   | COC(=O)c1nccc2c1[nH]c1c2cccc1 |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL2229719 |
PubChem CID:   |
597266 |
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 |
---|---|---|---|---|---|---|---|---|
NPO25272 | Celastrus angulatus | Species | Celastraceae | Eukaryota | n.a. | seed | n.a. | DOI[10.1016/S0031-9422(99)00216-2] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[12828478] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | Roots | n.a. | n.a. |
PMID[14575431] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | root | n.a. |
PMID[15520511] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[15620254] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[1624939] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | roots | n.a. | n.a. |
PMID[16989524] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17027268] |
NPO13278 | Strychnos spinosa | Species | Loganiaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[17637068] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | root | n.a. |
PMID[1800638] |
NPO15233 | Balanophora japonica | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18302336] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19299148] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | roots | n.a. | n.a. |
PMID[19299148] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19586051] |
NPO11530 | Heterosigma akashiwo | Species | Chattonellaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19659728] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19715321] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919052] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[19931461] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | stems | n.a. | n.a. |
PMID[20095629] |
NPO5470 | Cynoglossum amabile | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22432912] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | rhizome | n.a. |
PMID[22863942] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23403897] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | aerial parts | n.a. | n.a. |
PMID[24042007] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[24467387] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | roots | n.a. | n.a. |
PMID[25066952] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25506718] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[25905468] |
NPO25272 | Celastrus angulatus | Species | Celastraceae | Eukaryota | seeds and root bark | Henan, China | n.a. |
PMID[26295746] |
NPO2330 | Alchornea cordifolia | Species | Euphorbiaceae | Eukaryota | n.a. | stem | n.a. |
PMID[26724423] |
NPO2330 | Alchornea cordifolia | Species | Euphorbiaceae | Eukaryota | n.a. | root | n.a. |
PMID[26724423] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27494664] |
NPO5401 | Monanchora unguiculata | Species | Crambeidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28368118] |
NPO13114 | Pleiocarpa pycnantha | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29664292] |
NPO9644 | Euphorbia resinifera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29667820] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[30917277] |
NPO5470 | Cynoglossum amabile | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9644 | Euphorbia resinifera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13278 | Strychnos spinosa | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO25272 | Celastrus angulatus | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO15233 | Balanophora japonica | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13278 | Strychnos spinosa | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO25272 | Celastrus angulatus | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9644 | Euphorbia resinifera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12487 | Juniperus horizontalis | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO893 | Helichrysum sutherlandii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO15233 | Balanophora japonica | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5470 | Cynoglossum amabile | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO23772 | Tetradium glabrifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10098 | Glycosmis pseudoracemosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO5470 | Cynoglossum amabile | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO25272 | Celastrus angulatus | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30610 | Picrasma allanthoides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO2505 | Pachycereus pringlei | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13278 | Strychnos spinosa | Species | Loganiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3924 | Penicillium alutaceum | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5398 | Peucedanum oroselinum | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1418 | Boletinus paluster | Species | Gyrodontaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15329 | Rhizoplaca baranowii | Species | Lecanoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7521 | Hygrophorus eburneus | Species | Hygrophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20383 | Stenocereus thurberi | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11530 | Heterosigma akashiwo | Species | Chattonellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2084 | Acinetobacter calcoaceticus | Species | Moraxellaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9375 | Medium grandiflorum | n.a. | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13647 | Calcarisporium thermophilum | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6626 | Pteris spinulosa | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8640 | Nemuaron humboldtii | Species | Atherospermataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9965 | Eurycoma longifolia | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11430 | Inula grantioides | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20318 | Acinetobacter baumannii | Species | Moraxellaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5401 | Monanchora unguiculata | Species | Crambeidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO893 | Helichrysum sutherlandii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2330 | Alchornea cordifolia | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11072 | Geigeria schinzii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12577 | Pinus glauca | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13494 | Prosopis kuntzei | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9644 | Euphorbia resinifera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16801 | Cota tinctoria | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15145 | Rauvolfia salicifolia | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18873.2 | Salmonella enterica subsp. enterica serovar bovismorbificans | Subspecies | Enterobacteriaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8820 | Lophocereus marginatus | Species | Cactaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1759 | Alexandrium excavatum | Species | Gonyaulacaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3965 | Corynanthe pachyceras | Species | Rubiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13798 | Cheilanthes marantae | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8220 | Russula sardonia | Species | Russulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10098 | Glycosmis pseudoracemosa | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15233 | Balanophora japonica | Species | Balanophoraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO23772 | Tetradium glabrifolium | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13692 | Leontice kiangnanensis | Species | Berberidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1109 | Corydalis persica | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6014 | Goniothalamus undulatus | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14280 | Helichrysum angustifolium | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14526 | Plectranthus caninus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22888 | Lophiostoma vaginatispora | Species | Lophiostomataceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14602 | Vitex negundo | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27260 | Polygala tenuifolia | Species | Polygalaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13848 | Amomum daniellii | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9024 | Aralidium pinnatifidum | Species | Torricelliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14947 | Lathyrus tingitanus | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25272 | Celastrus angulatus | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12988 | Blainvillea latifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12890 | Ophryosporus charua | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13604 | Dermocybe cardinalis | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8372 | Picrasma quassioides | Species | Simaroubaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6906 | Atalantia wightii | Species | Rutaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12026 | Papaver radicatum | Species | Papaveraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3576 | Bersama swinnyi | Species | Melianthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5470 | Cynoglossum amabile | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3761 | Plectosphaerella cucumerina | Species | Plectosphaerellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12487 | Juniperus horizontalis | Species | Cupressaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT178 | Individual Protein | Protein-tyrosine phosphatase 1B | Homo sapiens | Inhibition | = | 2.9 | % | PMID[505846] |
NPT440 | Individual Protein | Quinone oxidoreductase | Mus musculus | CD | = | 30.2 | uM | PMID[505848] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | EC50 | = | 115000.0 | nM | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | EC50 | = | 179000.0 | nM | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 73.3 | % | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 71.4 | % | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 71.9 | % | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 60.4 | % | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 68.4 | % | PMID[505844] |
NPT786 | Organism | Tobacco mosaic virus | Tobacco mosaic virus | Inhibition | = | 47.4 | % | PMID[505844] |
NPT2 | Others | Unspecified | IC50 | = | 29300.0 | nM | PMID[505845] | |
NPT2 | Others | Unspecified | Inhibition | > | 50.0 | % | PMID[505845] | |
NPT5110 | Organism | Meriones unguiculatus | Meriones unguiculatus | Activity | <= | 40.0 | % | PMID[505847] |
NPT5110 | Organism | Meriones unguiculatus | Meriones unguiculatus | Activity | = | 30.1 | % | PMID[505847] |
NPT2 | Others | Unspecified | IC50 | > | 50000.0 | nM | PMID[505848] |
☑ 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 NPC266249 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 |
---|---|---|
0.9892 | High Similarity | NPC123839 |
0.9375 | High Similarity | NPC118940 |
0.902 | High Similarity | NPC260434 |
0.901 | High Similarity | NPC132539 |
0.8889 | High Similarity | NPC477979 |
0.8889 | High Similarity | NPC182222 |
0.8777 | High Similarity | NPC138370 |
0.8757 | High Similarity | NPC284678 |
0.8634 | High Similarity | NPC122436 |
0.8564 | High Similarity | NPC36405 |
0.8548 | High Similarity | NPC191415 |
0.8544 | High Similarity | NPC229893 |
0.852 | High Similarity | NPC57398 |
0.8503 | High Similarity | NPC102755 |
0.8465 | Intermediate Similarity | NPC89508 |
0.8454 | Intermediate Similarity | NPC141454 |
0.8384 | Intermediate Similarity | NPC165599 |
0.8341 | Intermediate Similarity | NPC312645 |
0.8333 | Intermediate Similarity | NPC148889 |
0.8316 | Intermediate Similarity | NPC282103 |
0.8316 | Intermediate Similarity | NPC474916 |
0.8308 | Intermediate Similarity | NPC102592 |
0.8308 | Intermediate Similarity | NPC79356 |
0.8274 | Intermediate Similarity | NPC81535 |
0.8229 | Intermediate Similarity | NPC278434 |
0.8211 | Intermediate Similarity | NPC48938 |
0.8209 | Intermediate Similarity | NPC82053 |
0.8205 | Intermediate Similarity | NPC198673 |
0.8194 | Intermediate Similarity | NPC235685 |
0.8168 | Intermediate Similarity | NPC244741 |
0.8164 | Intermediate Similarity | NPC27041 |
0.816 | Intermediate Similarity | NPC192712 |
0.8157 | Intermediate Similarity | NPC101350 |
0.8098 | Intermediate Similarity | NPC82370 |
0.805 | Intermediate Similarity | NPC19872 |
0.8047 | Intermediate Similarity | NPC267853 |
0.8047 | Intermediate Similarity | NPC315062 |
0.804 | Intermediate Similarity | NPC239954 |
0.804 | Intermediate Similarity | NPC168911 |
0.802 | Intermediate Similarity | NPC326422 |
0.801 | Intermediate Similarity | NPC471944 |
0.8009 | Intermediate Similarity | NPC244897 |
0.8009 | Intermediate Similarity | NPC60621 |
0.799 | Intermediate Similarity | NPC62749 |
0.7974 | Intermediate Similarity | NPC53534 |
0.7959 | Intermediate Similarity | NPC469489 |
0.7936 | Intermediate Similarity | NPC316411 |
0.7933 | Intermediate Similarity | NPC476287 |
0.7917 | Intermediate Similarity | NPC469896 |
0.791 | Intermediate Similarity | NPC237414 |
0.7906 | Intermediate Similarity | NPC14113 |
0.7906 | Intermediate Similarity | NPC84827 |
0.7906 | Intermediate Similarity | NPC145885 |
0.7897 | Intermediate Similarity | NPC160381 |
0.7877 | Intermediate Similarity | NPC323969 |
0.7867 | Intermediate Similarity | NPC63971 |
0.7867 | Intermediate Similarity | NPC91868 |
0.7865 | Intermediate Similarity | NPC248041 |
0.7865 | Intermediate Similarity | NPC126709 |
0.7864 | Intermediate Similarity | NPC104712 |
0.7864 | Intermediate Similarity | NPC15801 |
0.7861 | Intermediate Similarity | NPC67288 |
0.786 | Intermediate Similarity | NPC258048 |
0.7853 | Intermediate Similarity | NPC151635 |
0.7843 | Intermediate Similarity | NPC245816 |
0.7843 | Intermediate Similarity | NPC476138 |
0.7843 | Intermediate Similarity | NPC317701 |
0.783 | Intermediate Similarity | NPC74360 |
0.7772 | Intermediate Similarity | NPC212213 |
0.7772 | Intermediate Similarity | NPC283219 |
0.7768 | Intermediate Similarity | NPC152620 |
0.7763 | Intermediate Similarity | NPC102593 |
0.7763 | Intermediate Similarity | NPC196718 |
0.7763 | Intermediate Similarity | NPC207686 |
0.7762 | Intermediate Similarity | NPC234078 |
0.7762 | Intermediate Similarity | NPC221100 |
0.776 | Intermediate Similarity | NPC267885 |
0.775 | Intermediate Similarity | NPC472295 |
0.775 | Intermediate Similarity | NPC269886 |
0.775 | Intermediate Similarity | NPC247735 |
0.775 | Intermediate Similarity | NPC81802 |
0.775 | Intermediate Similarity | NPC472210 |
0.7745 | Intermediate Similarity | NPC232727 |
0.7734 | Intermediate Similarity | NPC103361 |
0.7734 | Intermediate Similarity | NPC123395 |
0.7725 | Intermediate Similarity | NPC41717 |
0.772 | Intermediate Similarity | NPC284775 |
0.7718 | Intermediate Similarity | NPC472259 |
0.7711 | Intermediate Similarity | NPC135950 |
0.7708 | Intermediate Similarity | NPC149155 |
0.7708 | Intermediate Similarity | NPC203468 |
0.7708 | Intermediate Similarity | NPC110500 |
0.7704 | Intermediate Similarity | NPC207851 |
0.77 | Intermediate Similarity | NPC472292 |
0.77 | Intermediate Similarity | NPC55493 |
0.7696 | Intermediate Similarity | NPC176538 |
0.7692 | Intermediate Similarity | NPC97902 |
0.7688 | Intermediate Similarity | NPC83111 |
0.7688 | Intermediate Similarity | NPC324091 |
0.7682 | Intermediate Similarity | NPC279189 |
0.7682 | Intermediate Similarity | NPC200553 |
0.768 | Intermediate Similarity | NPC219336 |
0.7673 | Intermediate Similarity | NPC472293 |
0.7656 | Intermediate Similarity | NPC185782 |
0.7653 | Intermediate Similarity | NPC472285 |
0.7635 | Intermediate Similarity | NPC267928 |
0.7635 | Intermediate Similarity | NPC167710 |
0.7633 | Intermediate Similarity | NPC327592 |
0.763 | Intermediate Similarity | NPC318299 |
0.7629 | Intermediate Similarity | NPC183662 |
0.7629 | Intermediate Similarity | NPC217372 |
0.7629 | Intermediate Similarity | NPC15573 |
0.7624 | Intermediate Similarity | NPC202812 |
0.7621 | Intermediate Similarity | NPC473761 |
0.7613 | Intermediate Similarity | NPC174489 |
0.761 | Intermediate Similarity | NPC214428 |
0.7608 | Intermediate Similarity | NPC287208 |
0.7606 | Intermediate Similarity | NPC322064 |
0.76 | Intermediate Similarity | NPC154339 |
0.7596 | Intermediate Similarity | NPC317373 |
0.7594 | Intermediate Similarity | NPC317752 |
0.7592 | Intermediate Similarity | NPC78020 |
0.7579 | Intermediate Similarity | NPC42372 |
0.7578 | Intermediate Similarity | NPC162002 |
0.7574 | Intermediate Similarity | NPC267343 |
0.7561 | Intermediate Similarity | NPC472297 |
0.7561 | Intermediate Similarity | NPC472296 |
0.755 | Intermediate Similarity | NPC321708 |
0.7548 | Intermediate Similarity | NPC470500 |
0.7547 | Intermediate Similarity | NPC26679 |
0.7545 | Intermediate Similarity | NPC240384 |
0.7545 | Intermediate Similarity | NPC26641 |
0.7538 | Intermediate Similarity | NPC235684 |
0.7538 | Intermediate Similarity | NPC111275 |
0.7537 | Intermediate Similarity | NPC220151 |
0.7537 | Intermediate Similarity | NPC19692 |
0.7526 | Intermediate Similarity | NPC293216 |
0.7524 | Intermediate Similarity | NPC116555 |
0.7522 | Intermediate Similarity | NPC165964 |
0.7521 | Intermediate Similarity | NPC74619 |
0.7513 | Intermediate Similarity | NPC322644 |
0.75 | Intermediate Similarity | NPC201380 |
0.75 | Intermediate Similarity | NPC57453 |
0.75 | Intermediate Similarity | NPC213468 |
0.75 | Intermediate Similarity | NPC470894 |
0.75 | Intermediate Similarity | NPC179787 |
0.75 | Intermediate Similarity | NPC472116 |
0.7487 | Intermediate Similarity | NPC280290 |
0.7487 | Intermediate Similarity | NPC133003 |
0.7478 | Intermediate Similarity | NPC37152 |
0.7476 | Intermediate Similarity | NPC476167 |
0.7476 | Intermediate Similarity | NPC243850 |
0.7475 | Intermediate Similarity | NPC476460 |
0.7474 | Intermediate Similarity | NPC252572 |
0.7467 | Intermediate Similarity | NPC178858 |
0.7465 | Intermediate Similarity | NPC471193 |
0.7465 | Intermediate Similarity | NPC471194 |
0.7464 | Intermediate Similarity | NPC470505 |
0.7463 | Intermediate Similarity | NPC221873 |
0.7463 | Intermediate Similarity | NPC63199 |
0.7463 | Intermediate Similarity | NPC111602 |
0.7463 | Intermediate Similarity | NPC196251 |
0.7463 | Intermediate Similarity | NPC102338 |
0.7462 | Intermediate Similarity | NPC73994 |
0.7459 | Intermediate Similarity | NPC321911 |
0.7455 | Intermediate Similarity | NPC24370 |
0.7455 | Intermediate Similarity | NPC319232 |
0.7453 | Intermediate Similarity | NPC123976 |
0.7453 | Intermediate Similarity | NPC167860 |
0.7452 | Intermediate Similarity | NPC476874 |
0.745 | Intermediate Similarity | NPC94752 |
0.7446 | Intermediate Similarity | NPC63545 |
0.7442 | Intermediate Similarity | NPC470799 |
0.7442 | Intermediate Similarity | NPC8022 |
0.744 | Intermediate Similarity | NPC315491 |
0.744 | Intermediate Similarity | NPC45459 |
0.7437 | Intermediate Similarity | NPC477003 |
0.7437 | Intermediate Similarity | NPC46895 |
0.7429 | Intermediate Similarity | NPC472065 |
0.7429 | Intermediate Similarity | NPC472064 |
0.7429 | Intermediate Similarity | NPC277350 |
0.7429 | Intermediate Similarity | NPC238457 |
0.7427 | Intermediate Similarity | NPC192315 |
0.7426 | Intermediate Similarity | NPC314333 |
0.7426 | Intermediate Similarity | NPC329858 |
0.7424 | Intermediate Similarity | NPC314394 |
0.7423 | Intermediate Similarity | NPC249614 |
0.7421 | Intermediate Similarity | NPC131718 |
0.7419 | Intermediate Similarity | NPC288987 |
0.7416 | Intermediate Similarity | NPC476098 |
0.7415 | Intermediate Similarity | NPC245916 |
0.7411 | Intermediate Similarity | NPC55772 |
0.7406 | Intermediate Similarity | NPC478158 |
0.7405 | Intermediate Similarity | NPC469811 |
0.7398 | Intermediate Similarity | NPC84347 |
0.7395 | Intermediate Similarity | NPC478157 |
0.7393 | Intermediate Similarity | NPC183777 |
0.7393 | Intermediate Similarity | NPC321428 |
0.7391 | Intermediate Similarity | NPC284338 |
0.7391 | Intermediate Similarity | NPC241024 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC266249 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 |
---|---|---|---|
0.886 | High Similarity | NPD2121 | Clinical (unspecified phase) |
0.8492 | Intermediate Similarity | NPD2510 | Approved |
0.8492 | Intermediate Similarity | NPD2509 | Approved |
0.8458 | Intermediate Similarity | NPD2921 | Clinical (unspecified phase) |
0.8398 | Intermediate Similarity | NPD1996 | Discontinued |
0.8382 | Intermediate Similarity | NPD3389 | Approved |
0.8382 | Intermediate Similarity | NPD3394 | Approved |
0.8382 | Intermediate Similarity | NPD3393 | Approved |
0.8303 | Intermediate Similarity | NPD5483 | Clinical (unspecified phase) |
0.8276 | Intermediate Similarity | NPD5475 | Discontinued |
0.8153 | Intermediate Similarity | NPD5482 | Discontinued |
0.803 | Intermediate Similarity | NPD4862 | Clinical (unspecified phase) |
0.795 | Intermediate Similarity | NPD4987 | Clinical (unspecified phase) |
0.7915 | Intermediate Similarity | NPD7404 | Approved |
0.7837 | Intermediate Similarity | NPD7470 | Discontinued |
0.7784 | Intermediate Similarity | NPD3178 | Discontinued |
0.776 | Intermediate Similarity | NPD749 | Clinical (unspecified phase) |
0.7744 | Intermediate Similarity | NPD5728 | Clinical (unspecified phase) |
0.7735 | Intermediate Similarity | NPD5450 | Discontinued |
0.7718 | Intermediate Similarity | NPD5901 | Discontinued |
0.7708 | Intermediate Similarity | NPD482 | Approved |
0.7678 | Intermediate Similarity | NPD3794 | Approved |
0.7678 | Intermediate Similarity | NPD3795 | Approved |
0.767 | Intermediate Similarity | NPD6176 | Phase 1 |
0.7658 | Intermediate Similarity | NPD3006 | Discontinued |
0.7633 | Intermediate Similarity | NPD3947 | Discontinued |
0.7617 | Intermediate Similarity | NPD4429 | Discontinued |
0.7581 | Intermediate Similarity | NPD6770 | Approved |
0.7549 | Intermediate Similarity | NPD5003 | Discontinued |
0.7545 | Intermediate Similarity | NPD4958 | Clinical (unspecified phase) |
0.7512 | Intermediate Similarity | NPD7010 | Phase 3 |
0.75 | Intermediate Similarity | NPD4948 | Discontinued |
0.7476 | Intermediate Similarity | NPD6838 | Clinical (unspecified phase) |
0.7475 | Intermediate Similarity | NPD2092 | Phase 2 |
0.7475 | Intermediate Similarity | NPD2095 | Phase 2 |
0.7475 | Intermediate Similarity | NPD2094 | Phase 2 |
0.7474 | Intermediate Similarity | NPD750 | Phase 2 |
0.7465 | Intermediate Similarity | NPD6242 | Discontinued |
0.7455 | Intermediate Similarity | NPD8289 | Discontinued |
0.7444 | Intermediate Similarity | NPD6263 | Clinical (unspecified phase) |
0.744 | Intermediate Similarity | NPD484 | Approved |
0.7437 | Intermediate Similarity | NPD2096 | Phase 2 |
0.7437 | Intermediate Similarity | NPD2091 | Phase 2 |
0.7426 | Intermediate Similarity | NPD4499 | Approved |
0.7406 | Intermediate Similarity | NPD4506 | Discontinued |
0.7385 | Intermediate Similarity | NPD3280 | Approved |
0.7371 | Intermediate Similarity | NPD7998 | Clinical (unspecified phase) |
0.7353 | Intermediate Similarity | NPD4376 | Phase 3 |
0.7347 | Intermediate Similarity | NPD5065 | Approved |
0.7345 | Intermediate Similarity | NPD5891 | Approved |
0.734 | Intermediate Similarity | NPD2565 | Phase 2 |
0.734 | Intermediate Similarity | NPD2564 | Approved |
0.7328 | Intermediate Similarity | NPD4558 | Phase 2 |
0.7327 | Intermediate Similarity | NPD1591 | Approved |
0.7306 | Intermediate Similarity | NPD2915 | Discontinued |
0.7302 | Intermediate Similarity | NPD6657 | Clinical (unspecified phase) |
0.7297 | Intermediate Similarity | NPD7603 | Discontinued |
0.7294 | Intermediate Similarity | NPD5632 | Approved |
0.7277 | Intermediate Similarity | NPD5022 | Discontinued |
0.7277 | Intermediate Similarity | NPD4426 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD6479 | Discontinued |
0.7265 | Intermediate Similarity | NPD7994 | Phase 2 |
0.7264 | Intermediate Similarity | NPD6178 | Phase 3 |
0.7264 | Intermediate Similarity | NPD1096 | Discontinued |
0.7256 | Intermediate Similarity | NPD5416 | Discontinued |
0.7248 | Intermediate Similarity | NPD7823 | Clinical (unspecified phase) |
0.7238 | Intermediate Similarity | NPD7903 | Clinical (unspecified phase) |
0.7235 | Intermediate Similarity | NPD5293 | Phase 2 |
0.7225 | Intermediate Similarity | NPD2582 | Approved |
0.7225 | Intermediate Similarity | NPD7621 | Clinical (unspecified phase) |
0.7225 | Intermediate Similarity | NPD2581 | Approved |
0.7222 | Intermediate Similarity | NPD8093 | Discontinued |
0.7217 | Intermediate Similarity | NPD2721 | Clinical (unspecified phase) |
0.7217 | Intermediate Similarity | NPD6288 | Clinical (unspecified phase) |
0.7215 | Intermediate Similarity | NPD1623 | Approved |
0.7209 | Intermediate Similarity | NPD5072 | Discontinued |
0.719 | Intermediate Similarity | NPD4500 | Approved |
0.719 | Intermediate Similarity | NPD4501 | Approved |
0.7183 | Intermediate Similarity | NPD2008 | Discontinued |
0.7179 | Intermediate Similarity | NPD4554 | Clinical (unspecified phase) |
0.7164 | Intermediate Similarity | NPD1783 | Clinical (unspecified phase) |
0.7162 | Intermediate Similarity | NPD6160 | Clinical (unspecified phase) |
0.7156 | Intermediate Similarity | NPD3757 | Clinical (unspecified phase) |
0.7156 | Intermediate Similarity | NPD5417 | Clinical (unspecified phase) |
0.7156 | Intermediate Similarity | NPD5017 | Discontinued |
0.715 | Intermediate Similarity | NPD8304 | Clinical (unspecified phase) |
0.715 | Intermediate Similarity | NPD460 | Discontinued |
0.715 | Intermediate Similarity | NPD1038 | Approved |
0.715 | Intermediate Similarity | NPD1304 | Clinical (unspecified phase) |
0.7149 | Intermediate Similarity | NPD5827 | Discontinued |
0.7136 | Intermediate Similarity | NPD8405 | Clinical (unspecified phase) |
0.7136 | Intermediate Similarity | NPD5592 | Clinical (unspecified phase) |
0.713 | Intermediate Similarity | NPD6173 | Approved |
0.7128 | Intermediate Similarity | NPD9271 | Approved |
0.7123 | Intermediate Similarity | NPD2412 | Clinical (unspecified phase) |
0.7118 | Intermediate Similarity | NPD7853 | Phase 2 |
0.7117 | Intermediate Similarity | NPD4301 | Approved |
0.7116 | Intermediate Similarity | NPD2443 | Approved |
0.7116 | Intermediate Similarity | NPD2442 | Approved |
0.7115 | Intermediate Similarity | NPD7618 | Phase 3 |
0.7115 | Intermediate Similarity | NPD5975 | Clinical (unspecified phase) |
0.7115 | Intermediate Similarity | NPD7619 | Phase 3 |
0.7109 | Intermediate Similarity | NPD8248 | Clinical (unspecified phase) |
0.7108 | Intermediate Similarity | NPD706 | Phase 1 |
0.7105 | Intermediate Similarity | NPD5040 | Clinical (unspecified phase) |
0.7103 | Intermediate Similarity | NPD7001 | Phase 3 |
0.7103 | Intermediate Similarity | NPD2715 | Clinical (unspecified phase) |
0.7101 | Intermediate Similarity | NPD4922 | Phase 2 |
0.7098 | Intermediate Similarity | NPD1630 | Approved |
0.7097 | Intermediate Similarity | NPD6567 | Clinical (unspecified phase) |
0.7094 | Intermediate Similarity | NPD3607 | Clinical (unspecified phase) |
0.7093 | Intermediate Similarity | NPD7688 | Phase 1 |
0.7089 | Intermediate Similarity | NPD8072 | Approved |
0.7083 | Intermediate Similarity | NPD6529 | Discontinued |
0.7083 | Intermediate Similarity | NPD2125 | Clinical (unspecified phase) |
0.7071 | Intermediate Similarity | NPD8049 | Phase 2 |
0.707 | Intermediate Similarity | NPD1506 | Discontinued |
0.707 | Intermediate Similarity | NPD3371 | Approved |
0.7067 | Intermediate Similarity | NPD5887 | Clinical (unspecified phase) |
0.7064 | Intermediate Similarity | NPD2411 | Approved |
0.7064 | Intermediate Similarity | NPD7594 | Clinical (unspecified phase) |
0.7056 | Intermediate Similarity | NPD5426 | Phase 3 |
0.7053 | Intermediate Similarity | NPD5912 | Clinical (unspecified phase) |
0.7053 | Intermediate Similarity | NPD5913 | Phase 3 |
0.7051 | Intermediate Similarity | NPD4051 | Discontinued |
0.705 | Intermediate Similarity | NPD5104 | Approved |
0.7047 | Intermediate Similarity | NPD820 | Phase 3 |
0.7042 | Intermediate Similarity | NPD8073 | Approved |
0.7037 | Intermediate Similarity | NPD7947 | Clinical (unspecified phase) |
0.7035 | Intermediate Similarity | NPD3259 | Approved |
0.703 | Intermediate Similarity | NPD6595 | Phase 3 |
0.703 | Intermediate Similarity | NPD1291 | Clinical (unspecified phase) |
0.7023 | Intermediate Similarity | NPD7289 | Clinical (unspecified phase) |
0.7018 | Intermediate Similarity | NPD4614 | Clinical (unspecified phase) |
0.7018 | Intermediate Similarity | NPD8013 | Clinical (unspecified phase) |
0.7015 | Intermediate Similarity | NPD2144 | Approved |
0.7009 | Intermediate Similarity | NPD2920 | Discontinued |
0.7005 | Intermediate Similarity | NPD1600 | Suspended |
0.7005 | Intermediate Similarity | NPD6281 | Approved |
0.7004 | Intermediate Similarity | NPD1580 | Clinical (unspecified phase) |
0.7004 | Intermediate Similarity | NPD1579 | Discontinued |
0.7 | Intermediate Similarity | NPD2951 | Discontinued |
0.7 | Intermediate Similarity | NPD8112 | Clinical (unspecified phase) |
0.7 | Intermediate Similarity | NPD7818 | Clinical (unspecified phase) |
0.6996 | Remote Similarity | NPD6790 | Phase 1 |
0.699 | Remote Similarity | NPD6141 | Clinical (unspecified phase) |
0.699 | Remote Similarity | NPD1631 | Approved |
0.6986 | Remote Similarity | NPD3330 | Phase 1 |
0.6982 | Remote Similarity | NPD6578 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD7000 | Clinical (unspecified phase) |
0.6981 | Remote Similarity | NPD6999 | Discontinued |
0.698 | Remote Similarity | NPD5398 | Clinical (unspecified phase) |
0.6978 | Remote Similarity | NPD6752 | Phase 1 |
0.6978 | Remote Similarity | NPD6753 | Phase 1 |
0.6977 | Remote Similarity | NPD6987 | Phase 1 |
0.6977 | Remote Similarity | NPD7712 | Clinical (unspecified phase) |
0.6976 | Remote Similarity | NPD7424 | Clinical (unspecified phase) |
0.6976 | Remote Similarity | NPD1308 | Approved |
0.6974 | Remote Similarity | NPD5479 | Discontinued |
0.6971 | Remote Similarity | NPD2336 | Approved |
0.6971 | Remote Similarity | NPD6180 | Clinical (unspecified phase) |
0.697 | Remote Similarity | NPD5069 | Clinical (unspecified phase) |
0.696 | Remote Similarity | NPD7268 | Clinical (unspecified phase) |
0.696 | Remote Similarity | NPD6165 | Phase 2 |
0.696 | Remote Similarity | NPD6164 | Phase 2 |
0.6955 | Remote Similarity | NPD8094 | Discontinued |
0.6955 | Remote Similarity | NPD2823 | Clinical (unspecified phase) |
0.6952 | Remote Similarity | NPD1722 | Approved |
0.6944 | Remote Similarity | NPD7958 | Clinical (unspecified phase) |
0.6944 | Remote Similarity | NPD7957 | Phase 1 |
0.6941 | Remote Similarity | NPD5067 | Phase 2 |
0.6941 | Remote Similarity | NPD5066 | Phase 2 |
0.6938 | Remote Similarity | NPD6665 | Discontinued |
0.6937 | Remote Similarity | NPD2787 | Clinical (unspecified phase) |
0.6937 | Remote Similarity | NPD8406 | Clinical (unspecified phase) |
0.6935 | Remote Similarity | NPD4184 | Clinical (unspecified phase) |
0.693 | Remote Similarity | NPD5559 | Phase 2 |
0.6927 | Remote Similarity | NPD2408 | Discontinued |
0.6923 | Remote Similarity | NPD3321 | Discontinued |
0.6919 | Remote Similarity | NPD6226 | Phase 3 |
0.6919 | Remote Similarity | NPD5512 | Phase 3 |
0.6919 | Remote Similarity | NPD7061 | Clinical (unspecified phase) |
0.6916 | Remote Similarity | NPD7727 | Phase 2 |
0.6912 | Remote Similarity | NPD3038 | Discontinued |
0.691 | Remote Similarity | NPD3360 | Clinical (unspecified phase) |
0.6909 | Remote Similarity | NPD8096 | Phase 3 |
0.6909 | Remote Similarity | NPD8097 | Phase 3 |
0.6907 | Remote Similarity | NPD276 | Clinical (unspecified phase) |
0.6905 | Remote Similarity | NPD4528 | Approved |
0.6905 | Remote Similarity | NPD4529 | Approved |
0.6905 | Remote Similarity | NPD4526 | Approved |
0.6903 | Remote Similarity | NPD3222 | Phase 2 |
0.6903 | Remote Similarity | NPD7547 | Clinical (unspecified phase) |
0.6901 | Remote Similarity | NPD6661 | Clinical (unspecified phase) |
0.6901 | Remote Similarity | NPD3825 | Phase 3 |
0.69 | Remote Similarity | NPD4952 | Phase 3 |
0.69 | Remote Similarity | NPD5801 | Clinical (unspecified phase) |
0.69 | Remote Similarity | NPD485 | Clinical (unspecified phase) |
0.6898 | Remote Similarity | NPD4795 | Phase 2 |
0.6895 | Remote Similarity | NPD4900 | 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.