Molecular Weight:   | 212.08 |
Volume:   | 232.713 |
LogP:   | 2.927 |
LogD:   | 3.485 |
LogS:   | -3.009 |
# Rotatable Bonds:   | 2 |
TPSA:   | 40.46 |
# H-Bond Aceptor:   | 2 |
# H-Bond Donor:   | 2 |
# Rings:   | 2 |
# Heavy Atoms:   | 2 |
QED Drug-Likeness Score:   | 0.75 |
Synthetic Accessibility Score:   | 1.944 |
Fsp3:   | 0.0 |
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:   | -4.887 |
MDCK Permeability:   | 1.3355581359064672e-05 |
Pgp-inhibitor:   | 0.087 |
Pgp-substrate:   | 0.001 |
Human Intestinal Absorption (HIA):   | 0.033 |
20% Bioavailability (F20%):   | 0.981 |
30% Bioavailability (F30%):   | 0.955 |
Blood-Brain-Barrier Penetration (BBB):   | 0.052 |
Plasma Protein Binding (PPB):   | 97.13024139404297% |
Volume Distribution (VD):   | 0.847 |
Pgp-substrate:   | 2.667802333831787% |
CYP1A2-inhibitor:   | 0.993 |
CYP1A2-substrate:   | 0.096 |
CYP2C19-inhibitor:   | 0.485 |
CYP2C19-substrate:   | 0.059 |
CYP2C9-inhibitor:   | 0.33 |
CYP2C9-substrate:   | 0.935 |
CYP2D6-inhibitor:   | 0.716 |
CYP2D6-substrate:   | 0.717 |
CYP3A4-inhibitor:   | 0.943 |
CYP3A4-substrate:   | 0.14 |
Clearance (CL):   | 12.959 |
Half-life (T1/2):   | 0.898 |
hERG Blockers:   | 0.136 |
Human Hepatotoxicity (H-HT):   | 0.065 |
Drug-inuced Liver Injury (DILI):   | 0.108 |
AMES Toxicity:   | 0.067 |
Rat Oral Acute Toxicity:   | 0.041 |
Maximum Recommended Daily Dose:   | 0.459 |
Skin Sensitization:   | 0.945 |
Carcinogencity:   | 0.246 |
Eye Corrosion:   | 0.506 |
Eye Irritation:   | 0.991 |
Respiratory Toxicity:   | 0.445 |
Natural Product ID:   | NPC291789 |
Common Name*:   | Pinosylvin |
IUPAC Name:   | 5-[(E)-2-phenylethenyl]benzene-1,3-diol |
Synonyms:   | Pinosylvin |
Standard InCHIKey:   | YCVPRTHEGLPYPB-VOTSOKGWSA-N |
Standard InCHI:   | InChI=1S/C14H12O2/c15-13-8-12(9-14(16)10-13)7-6-11-4-2-1-3-5-11/h1-10,15-16H/b7-6+ |
SMILES:   | c1ccc(cc1)/C=C/c1cc(cc(c1)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL101506 |
PubChem CID:   |
5280457 |
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 |
---|---|---|---|---|---|---|---|---|
NPO5638 | Garcinia livingstonei | Species | Clusiaceae | Eukaryota | n.a. | fruit | n.a. | DOI[10.1016/S0040-4020(01)89039-6] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | seeds | Mengha, Yunnan Province, China | 1991-Aug |
PMID[11277741] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | seeds | n.a. | n.a. |
PMID[11325233] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | Seeds | n.a. | n.a. |
PMID[11430002] |
NPO30254 | Stemona collinsae | Species | Stemonaceae | Eukaryota | Leaves, rhizomes, and roots | southeast Thailand near Chonburi | 2000-Feb, 2001-Jan |
PMID[12088422] |
NPO3261 | Aplysina archeri | Species | Aplysinidae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1324982] |
NPO6457 | Pinus strobus | Species | Pinaceae | Eukaryota | n.a. | heartwood | n.a. |
PMID[13465274] |
NPO4703 | Solanum hispidum | Species | Solanaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[15217270] |
NPO32936 | calligonum leucocladum | Species | Polygonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15217293] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[1536925] |
NPO30254 | Stemona collinsae | Species | Stemonaceae | Eukaryota | n.a. | Southeast Thailand near Chonburi, Khao Khieo, close to the Chanthathen waterfall and Sri Racha | n.a. |
PMID[15679323] |
NPO30254 | Stemona collinsae | Species | Stemonaceae | Eukaryota | slowly dried tubers | Bangkok, Thailand | n.a. |
PMID[15679323] |
NPO30254 | Stemona collinsae | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[15679323] |
NPO46 | Onosma hispida | Species | Boraginaceae | Eukaryota | n.a. | whole plant | n.a. |
PMID[16079517] |
NPO14054 | Penicillium janczewskii | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16180822] |
NPO5638 | Garcinia livingstonei | Species | Clusiaceae | Eukaryota | root bark | n.a. | n.a. |
PMID[16562837] |
NPO422 | Euphorbia cornigera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17512094] |
NPO1830 | Dalbergia sissoo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18154272] |
NPO422 | Euphorbia cornigera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19376614] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19948405] |
NPO5638 | Garcinia livingstonei | Species | Clusiaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21028890] |
NPO19780 | Stemona sessilifolia | Species | Stemonaceae | Eukaryota | n.a. | root | n.a. |
PMID[21902195] |
NPO1830 | Dalbergia sissoo | Species | Fabaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[22212722] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | seed | n.a. |
PMID[23672042] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | seed | n.a. |
PMID[24225786] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[26767291] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | bark | n.a. |
PMID[26767291] |
NPO14359 | Pentarhizidium orientale | Species | Onocleaceae | Eukaryota | Rhizomes | n.a. | n.a. |
PMID[28984452] |
NPO2697 | Monodora tenuifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3509958] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9461664] |
NPO10525 | Alnus sieboldiana | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO1830 | Dalbergia sissoo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12104 | Stemona cf. pierrei | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO46 | Onosma hispida | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4564 | Anguilla japonica | Species | Anguillidae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO19780 | Stemona sessilifolia | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31022 | 0thofagus sp | Species | 0thofagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO31087 | Pinus sp | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO12624 | Pinus sp. | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1830 | Dalbergia sissoo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10525 | Alnus sieboldiana | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO19780 | Stemona sessilifolia | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO24089 | Alcea rosea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2408 | Millettia laurentii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4564 | Anguilla japonica | Species | Anguillidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2511 | 0thofagus sp. | Species | 0thofagaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO46 | Onosma hispida | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO14359 | Pentarhizidium orientale | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO12104 | Stemona cf. pierrei | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO1830 | Dalbergia sissoo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO19780 | Stemona sessilifolia | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO30254 | Stemona collinsae | Species | Stemonaceae | Eukaryota | leaf and root | n.a. | n.a. | Database[Title] |
NPO24089 | Alcea rosea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO11747 | Ocimum tenuiflorum | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1242 | Balanops australiana | Species | Balanopaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4703 | Solanum hispidum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3261 | Aplysina archeri | Species | Aplysinidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2697 | Monodora tenuifolia | Species | Annonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO24089 | Alcea rosea | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5975 | Aspergillus carneus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28574 | Oroxylum indicum | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18993 | Araiostegiella perdurans | Species | Davalliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3554 | Aonidiella aurantii | Species | Diaspididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2408 | Millettia laurentii | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3789 | Lyonia formosa | Species | Ericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15487 | Gymnopus confluens | Species | Omphalotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO17593 | Pinus sylvestris | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO19780 | Stemona sessilifolia | Species | Stemonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4949 | Salvia yosgadensis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3743 | Sideritis brevibracteata | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14054 | Penicillium janczewskii | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4564 | Anguilla japonica | Species | Anguillidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1830 | Dalbergia sissoo | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7449 | Eleutherobia albiflora | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2993 | 0totodarus sloanii | Species | Ommastrephidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7760 | Macrolepiota neomastoidea | Species | Agaricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8058 | Pluchea odorata | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6231 | Cortinarius odoratus | Species | Cortinariaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO14359 | Pentarhizidium orientale | Species | Onocleaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1390 | Melolontha melolontha | Species | Scarabaeidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3956 | Maesa ramentacea | Species | Primulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6457 | Pinus strobus | Species | Pinaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2828 | Blaps mucronata | Species | Tenebrionidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO25760 | Aspergillus striatus | Species | Aspergillaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5638 | Garcinia livingstonei | Species | Clusiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10525 | Alnus sieboldiana | Species | Betulaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5584 | Aldisa sanguinea | Species | Dorididae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO27945 | Cancrinia discoidea | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7606 | Salacia lehmbachii | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4274 | Alcyonium utinomii | Species | Alcyoniidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7007 | Eucalyptus jenseni | Species | Myrtaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3408 | Viguiera decurrens | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1896 | Proteus penneri | Species | Morganellaceae | Bacteria | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5261 | Sideroxylon cubense | Species | Sapotaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16850 | Eucommia ulmoides | Species | Eucommiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO422 | Euphorbia cornigera | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6836 | Alpinia blepharocalyx | Species | Zingiberaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2250 | Hylocomium splendens | Species | Hylocomiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1489 | Pseudoplexaura flagellosa | Species | Plexauridae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO849 | Euonymus tingens | Species | Celastraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO46 | Onosma hispida | Species | Boraginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO295 | Kokoona reflexa | Species | Celastraceae | 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 |
---|---|---|---|---|---|---|---|---|
NPT13 | Individual Protein | Tyrosine-protein kinase LCK | Homo sapiens | IC50 | = | 193000.0 | nM | PMID[491645] |
NPT113 | Cell Line | RAW264.7 | Mus musculus | IC50 | = | 10600.0 | nM | PMID[491646] |
NPT116 | Cell Line | HL-60 | Homo sapiens | Activity | = | 36.95 | % | PMID[491649] |
NPT365 | Individual Protein | NAD(P)H dehydrogenase [quinone] 1 | Mus musculus | Activity | > | 20.0 | uM | PMID[491652] |
NPT472 | Individual Protein | Vanilloid receptor | Homo sapiens | IC50 | > | 10000.0 | nM | PMID[491657] |
NPT472 | Individual Protein | Vanilloid receptor | Homo sapiens | Efficacy | < | 10.0 | % | PMID[491657] |
NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | Efficacy | < | 10.0 | % | PMID[491657] |
NPT1534 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Rattus norvegicus | IC50 | = | 12100.0 | nM | PMID[491657] |
NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | FC | = | -0.1 | n.a. | PMID[491659] |
NPT346 | Individual Protein | Transient receptor potential cation channel subfamily A member 1 | Homo sapiens | FC | = | 0.4 | n.a. | PMID[491659] |
NPT1886 | Cell Line | J774 | Mus musculus | IC50 | = | 16600.0 | nM | PMID[491660] |
NPT1886 | Cell Line | J774 | Mus musculus | IC50 | = | 32100.0 | nM | PMID[491660] |
NPT1886 | Cell Line | J774 | Mus musculus | IC50 | = | 38700.0 | nM | PMID[491660] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | = | 2.04 | n.a. | PMID[491647] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | = | 61.0 | % | PMID[491647] |
NPT2 | Others | Unspecified | Activity | = | 1.07 | uM | PMID[491647] | |
NPT35 | Others | n.a. | Ratio | = | 0.52 | n.a. | PMID[491648] | |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | > | 250.0 | ug.mL-1 | PMID[491648] |
NPT16 | Organism | Staphylococcus aureus | Staphylococcus aureus | MIC | = | 125.0 | ug.mL-1 | PMID[491648] |
NPT2 | Others | Unspecified | IC50 | = | 22700.0 | nM | PMID[491651] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | > | 25000.0 | nM | PMID[491652] |
NPT35 | Others | n.a. | LogP | = | 2.25 | n.a. | PMID[491654] | |
NPT35 | Others | n.a. | INH | = | 3.3 | 10'5L/mol/s | PMID[491655] | |
NPT35 | Others | n.a. | TIME | = | 0.3617 | hr | PMID[491655] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | TIME | = | 0.7167 | hr | PMID[491655] |
NPT35 | Others | n.a. | Time | = | 2.4 | 10'3s | PMID[491655] | |
NPT35 | Others | n.a. | INH | = | 0.5 | 10'4L/mol/s | PMID[491655] | |
NPT35 | Others | n.a. | Time | = | 1.5 | 10'3s | PMID[491655] | |
NPT35 | Others | n.a. | INH | = | 1.7 | 10'4L/mol/s | PMID[491655] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | TIME | = | 2.3 | hr | PMID[491655] |
NPT1 | Others | Radical scavenging activity | Inhibition | = | 29.8 | % | PMID[491655] | |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 114.57 | % | PMID[491656] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 133.48 | % | PMID[491656] |
☑ 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 NPC291789 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 |
---|---|---|
0.9785 | High Similarity | NPC161571 |
0.9785 | High Similarity | NPC248573 |
0.9785 | High Similarity | NPC275053 |
0.9681 | High Similarity | NPC100340 |
0.9681 | High Similarity | NPC143659 |
0.9479 | High Similarity | NPC30506 |
0.9479 | High Similarity | NPC241891 |
0.9479 | High Similarity | NPC102216 |
0.9381 | High Similarity | NPC292452 |
0.9381 | High Similarity | NPC134829 |
0.9348 | High Similarity | NPC295295 |
0.9286 | High Similarity | NPC470700 |
0.9286 | High Similarity | NPC302681 |
0.9286 | High Similarity | NPC39097 |
0.9286 | High Similarity | NPC39664 |
0.9286 | High Similarity | NPC109691 |
0.9286 | High Similarity | NPC118286 |
0.9192 | High Similarity | NPC176527 |
0.9192 | High Similarity | NPC54844 |
0.9184 | High Similarity | NPC246056 |
0.9167 | High Similarity | NPC10588 |
0.9167 | High Similarity | NPC166761 |
0.91 | High Similarity | NPC114392 |
0.91 | High Similarity | NPC174981 |
0.91 | High Similarity | NPC58427 |
0.91 | High Similarity | NPC34864 |
0.91 | High Similarity | NPC105727 |
0.9072 | High Similarity | NPC284011 |
0.9072 | High Similarity | NPC72947 |
0.901 | High Similarity | NPC19808 |
0.901 | High Similarity | NPC33728 |
0.901 | High Similarity | NPC202647 |
0.898 | High Similarity | NPC71002 |
0.898 | High Similarity | NPC302219 |
0.898 | High Similarity | NPC146798 |
0.898 | High Similarity | NPC106396 |
0.898 | High Similarity | NPC313030 |
0.898 | High Similarity | NPC249828 |
0.898 | High Similarity | NPC94351 |
0.898 | High Similarity | NPC222522 |
0.898 | High Similarity | NPC85479 |
0.898 | High Similarity | NPC24404 |
0.898 | High Similarity | NPC53051 |
0.898 | High Similarity | NPC168303 |
0.898 | High Similarity | NPC242342 |
0.8922 | High Similarity | NPC94045 |
0.89 | High Similarity | NPC248904 |
0.8889 | High Similarity | NPC119860 |
0.8878 | High Similarity | NPC11280 |
0.8878 | High Similarity | NPC294186 |
0.8878 | High Similarity | NPC166313 |
0.8878 | High Similarity | NPC24407 |
0.8878 | High Similarity | NPC147310 |
0.8878 | High Similarity | NPC137415 |
0.8878 | High Similarity | NPC192032 |
0.8835 | High Similarity | NPC476632 |
0.8835 | High Similarity | NPC4493 |
0.8835 | High Similarity | NPC165770 |
0.8835 | High Similarity | NPC224527 |
0.8835 | High Similarity | NPC225679 |
0.8835 | High Similarity | NPC268032 |
0.8835 | High Similarity | NPC90520 |
0.8835 | High Similarity | NPC296920 |
0.88 | High Similarity | NPC474839 |
0.8788 | High Similarity | NPC168393 |
0.875 | High Similarity | NPC166995 |
0.875 | High Similarity | NPC274678 |
0.875 | High Similarity | NPC280606 |
0.875 | High Similarity | NPC43525 |
0.87 | High Similarity | NPC227458 |
0.87 | High Similarity | NPC218879 |
0.87 | High Similarity | NPC244513 |
0.8673 | High Similarity | NPC80027 |
0.8667 | High Similarity | NPC117846 |
0.8667 | High Similarity | NPC261343 |
0.8654 | High Similarity | NPC255068 |
0.8646 | High Similarity | NPC76938 |
0.8627 | High Similarity | NPC204901 |
0.8627 | High Similarity | NPC232523 |
0.8627 | High Similarity | NPC305603 |
0.8627 | High Similarity | NPC61033 |
0.8627 | High Similarity | NPC158253 |
0.8614 | High Similarity | NPC37802 |
0.8587 | High Similarity | NPC150837 |
0.8585 | High Similarity | NPC22610 |
0.8585 | High Similarity | NPC228287 |
0.8585 | High Similarity | NPC180508 |
0.8585 | High Similarity | NPC107240 |
0.8585 | High Similarity | NPC276737 |
0.8557 | High Similarity | NPC32714 |
0.8544 | High Similarity | NPC63698 |
0.8544 | High Similarity | NPC61885 |
0.8529 | High Similarity | NPC12640 |
0.8529 | High Similarity | NPC164576 |
0.8529 | High Similarity | NPC99836 |
0.8529 | High Similarity | NPC67250 |
0.8529 | High Similarity | NPC201662 |
0.8511 | High Similarity | NPC27974 |
0.8505 | High Similarity | NPC167934 |
0.8505 | High Similarity | NPC84999 |
0.8505 | High Similarity | NPC808 |
0.8505 | High Similarity | NPC53906 |
0.8505 | High Similarity | NPC246760 |
0.8491 | Intermediate Similarity | NPC23804 |
0.8462 | Intermediate Similarity | NPC186385 |
0.8462 | Intermediate Similarity | NPC299568 |
0.8438 | Intermediate Similarity | NPC45040 |
0.8426 | Intermediate Similarity | NPC150624 |
0.8426 | Intermediate Similarity | NPC141090 |
0.8426 | Intermediate Similarity | NPC203113 |
0.84 | Intermediate Similarity | NPC223393 |
0.84 | Intermediate Similarity | NPC294741 |
0.8384 | Intermediate Similarity | NPC32674 |
0.8384 | Intermediate Similarity | NPC156313 |
0.8381 | Intermediate Similarity | NPC242178 |
0.8381 | Intermediate Similarity | NPC475018 |
0.8352 | Intermediate Similarity | NPC270094 |
0.8349 | Intermediate Similarity | NPC470759 |
0.8349 | Intermediate Similarity | NPC474933 |
0.8349 | Intermediate Similarity | NPC69261 |
0.8349 | Intermediate Similarity | NPC219070 |
0.8349 | Intermediate Similarity | NPC15860 |
0.8349 | Intermediate Similarity | NPC50521 |
0.8349 | Intermediate Similarity | NPC195466 |
0.8349 | Intermediate Similarity | NPC221549 |
0.8349 | Intermediate Similarity | NPC33270 |
0.8349 | Intermediate Similarity | NPC127894 |
0.8349 | Intermediate Similarity | NPC244816 |
0.8349 | Intermediate Similarity | NPC470760 |
0.8333 | Intermediate Similarity | NPC192 |
0.8333 | Intermediate Similarity | NPC312304 |
0.8333 | Intermediate Similarity | NPC472893 |
0.8317 | Intermediate Similarity | NPC12221 |
0.8316 | Intermediate Similarity | NPC19680 |
0.8283 | Intermediate Similarity | NPC132271 |
0.8283 | Intermediate Similarity | NPC82664 |
0.8283 | Intermediate Similarity | NPC216520 |
0.8283 | Intermediate Similarity | NPC292730 |
0.828 | Intermediate Similarity | NPC265146 |
0.8273 | Intermediate Similarity | NPC190514 |
0.8273 | Intermediate Similarity | NPC144343 |
0.8269 | Intermediate Similarity | NPC35543 |
0.8265 | Intermediate Similarity | NPC151715 |
0.8265 | Intermediate Similarity | NPC128062 |
0.8257 | Intermediate Similarity | NPC114064 |
0.8257 | Intermediate Similarity | NPC115808 |
0.8252 | Intermediate Similarity | NPC471350 |
0.8247 | Intermediate Similarity | NPC231150 |
0.8242 | Intermediate Similarity | NPC4154 |
0.8241 | Intermediate Similarity | NPC249270 |
0.8235 | Intermediate Similarity | NPC233827 |
0.8218 | Intermediate Similarity | NPC130103 |
0.8208 | Intermediate Similarity | NPC168657 |
0.8208 | Intermediate Similarity | NPC224870 |
0.82 | Intermediate Similarity | NPC88420 |
0.8198 | Intermediate Similarity | NPC217174 |
0.8198 | Intermediate Similarity | NPC226629 |
0.8198 | Intermediate Similarity | NPC184302 |
0.8191 | Intermediate Similarity | NPC175313 |
0.8191 | Intermediate Similarity | NPC248817 |
0.819 | Intermediate Similarity | NPC169450 |
0.819 | Intermediate Similarity | NPC245115 |
0.819 | Intermediate Similarity | NPC95344 |
0.8182 | Intermediate Similarity | NPC257182 |
0.8182 | Intermediate Similarity | NPC277588 |
0.8182 | Intermediate Similarity | NPC26244 |
0.8163 | Intermediate Similarity | NPC29373 |
0.8163 | Intermediate Similarity | NPC271440 |
0.8163 | Intermediate Similarity | NPC3358 |
0.8163 | Intermediate Similarity | NPC94139 |
0.8163 | Intermediate Similarity | NPC210497 |
0.8163 | Intermediate Similarity | NPC147284 |
0.8163 | Intermediate Similarity | NPC55903 |
0.8163 | Intermediate Similarity | NPC162314 |
0.8163 | Intermediate Similarity | NPC306884 |
0.8155 | Intermediate Similarity | NPC323810 |
0.8155 | Intermediate Similarity | NPC471511 |
0.8155 | Intermediate Similarity | NPC474603 |
0.8155 | Intermediate Similarity | NPC12987 |
0.8148 | Intermediate Similarity | NPC319803 |
0.8144 | Intermediate Similarity | NPC47950 |
0.8144 | Intermediate Similarity | NPC300478 |
0.8125 | Intermediate Similarity | NPC61516 |
0.8125 | Intermediate Similarity | NPC223451 |
0.8125 | Intermediate Similarity | NPC474565 |
0.8125 | Intermediate Similarity | NPC247364 |
0.8125 | Intermediate Similarity | NPC10932 |
0.8125 | Intermediate Similarity | NPC104216 |
0.8125 | Intermediate Similarity | NPC472071 |
0.8125 | Intermediate Similarity | NPC232084 |
0.8125 | Intermediate Similarity | NPC69006 |
0.8119 | Intermediate Similarity | NPC92730 |
0.8113 | Intermediate Similarity | NPC82016 |
0.8108 | Intermediate Similarity | NPC48781 |
0.8108 | Intermediate Similarity | NPC9592 |
0.8105 | Intermediate Similarity | NPC155393 |
0.8105 | Intermediate Similarity | NPC197783 |
0.81 | Intermediate Similarity | NPC473388 |
0.8085 | Intermediate Similarity | NPC124436 |
0.8081 | Intermediate Similarity | NPC245187 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC291789 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 |
---|---|---|---|
0.9785 | High Similarity | NPD1242 | Phase 1 |
0.85 | High Similarity | NPD940 | Approved |
0.85 | High Similarity | NPD846 | Approved |
0.8462 | Intermediate Similarity | NPD4750 | Phase 3 |
0.8352 | Intermediate Similarity | NPD9089 | Approved |
0.8265 | Intermediate Similarity | NPD2934 | Approved |
0.8265 | Intermediate Similarity | NPD2933 | Approved |
0.8242 | Intermediate Similarity | NPD9093 | Approved |
0.8182 | Intermediate Similarity | NPD2859 | Approved |
0.8182 | Intermediate Similarity | NPD2860 | Approved |
0.8119 | Intermediate Similarity | NPD3020 | Approved |
0.8085 | Intermediate Similarity | NPD111 | Approved |
0.8 | Intermediate Similarity | NPD844 | Approved |
0.7921 | Intermediate Similarity | NPD288 | Approved |
0.7864 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
0.7835 | Intermediate Similarity | NPD9094 | Approved |
0.7788 | Intermediate Similarity | NPD1548 | Phase 1 |
0.7778 | Intermediate Similarity | NPD3022 | Approved |
0.7778 | Intermediate Similarity | NPD3021 | Approved |
0.7723 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
0.7672 | Intermediate Similarity | NPD1610 | Phase 2 |
0.7593 | Intermediate Similarity | NPD2342 | Discontinued |
0.7521 | Intermediate Similarity | NPD1529 | Clinical (unspecified phase) |
0.75 | Intermediate Similarity | NPD9273 | Approved |
0.75 | Intermediate Similarity | NPD968 | Approved |
0.7473 | Intermediate Similarity | NPD9087 | Approved |
0.7459 | Intermediate Similarity | NPD3027 | Phase 3 |
0.7459 | Intermediate Similarity | NPD4625 | Phase 3 |
0.7455 | Intermediate Similarity | NPD1792 | Phase 2 |
0.7451 | Intermediate Similarity | NPD845 | Approved |
0.7438 | Intermediate Similarity | NPD1530 | Clinical (unspecified phase) |
0.7411 | Intermediate Similarity | NPD7635 | Approved |
0.7395 | Intermediate Similarity | NPD4749 | Approved |
0.7383 | Intermediate Similarity | NPD9500 | Approved |
0.734 | Intermediate Similarity | NPD9088 | Approved |
0.7339 | Intermediate Similarity | NPD1445 | Approved |
0.7339 | Intermediate Similarity | NPD1444 | Approved |
0.7281 | Intermediate Similarity | NPD1476 | Clinical (unspecified phase) |
0.728 | Intermediate Similarity | NPD1613 | Approved |
0.728 | Intermediate Similarity | NPD1612 | Clinical (unspecified phase) |
0.728 | Intermediate Similarity | NPD943 | Approved |
0.725 | Intermediate Similarity | NPD2983 | Phase 2 |
0.725 | Intermediate Similarity | NPD2982 | Phase 2 |
0.7236 | Intermediate Similarity | NPD4908 | Phase 1 |
0.7232 | Intermediate Similarity | NPD9280 | Clinical (unspecified phase) |
0.7227 | Intermediate Similarity | NPD422 | Phase 1 |
0.7227 | Intermediate Similarity | NPD1201 | Approved |
0.7196 | Intermediate Similarity | NPD3028 | Approved |
0.7168 | Intermediate Similarity | NPD228 | Approved |
0.7167 | Intermediate Similarity | NPD2981 | Phase 2 |
0.7165 | Intermediate Similarity | NPD2568 | Approved |
0.7143 | Intermediate Similarity | NPD1809 | Phase 2 |
0.7143 | Intermediate Similarity | NPD9380 | Clinical (unspecified phase) |
0.712 | Intermediate Similarity | NPD4907 | Clinical (unspecified phase) |
0.7105 | Intermediate Similarity | NPD9379 | Approved |
0.7105 | Intermediate Similarity | NPD9377 | Approved |
0.7073 | Intermediate Similarity | NPD859 | Approved |
0.7073 | Intermediate Similarity | NPD602 | Approved |
0.7073 | Intermediate Similarity | NPD858 | Approved |
0.7073 | Intermediate Similarity | NPD599 | Approved |
0.7073 | Intermediate Similarity | NPD6917 | Clinical (unspecified phase) |
0.7069 | Intermediate Similarity | NPD6671 | Approved |
0.7059 | Intermediate Similarity | NPD2286 | Discontinued |
0.7053 | Intermediate Similarity | NPD9294 | Approved |
0.7043 | Intermediate Similarity | NPD2229 | Approved |
0.7043 | Intermediate Similarity | NPD2228 | Approved |
0.7043 | Intermediate Similarity | NPD2234 | Approved |
0.7034 | Intermediate Similarity | NPD3091 | Approved |
0.7025 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7016 | Intermediate Similarity | NPD3018 | Phase 2 |
0.7 | Intermediate Similarity | NPD9610 | Approved |
0.7 | Intermediate Similarity | NPD9608 | Approved |
0.6992 | Remote Similarity | NPD4339 | Clinical (unspecified phase) |
0.6992 | Remote Similarity | NPD1470 | Approved |
0.6984 | Remote Similarity | NPD6410 | Clinical (unspecified phase) |
0.6983 | Remote Similarity | NPD9618 | Approved |
0.6983 | Remote Similarity | NPD9614 | Approved |
0.6975 | Remote Similarity | NPD9268 | Approved |
0.6975 | Remote Similarity | NPD4093 | Discontinued |
0.6964 | Remote Similarity | NPD9265 | Clinical (unspecified phase) |
0.6942 | Remote Similarity | NPD3092 | Approved |
0.6923 | Remote Similarity | NPD1509 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD709 | Approved |
0.6917 | Remote Similarity | NPD4059 | Approved |
0.6917 | Remote Similarity | NPD9384 | Approved |
0.6917 | Remote Similarity | NPD2932 | Approved |
0.6917 | Remote Similarity | NPD5238 | Clinical (unspecified phase) |
0.6917 | Remote Similarity | NPD9381 | Approved |
0.6917 | Remote Similarity | NPD3019 | Approved |
0.6903 | Remote Similarity | NPD9266 | Approved |
0.6903 | Remote Similarity | NPD74 | Approved |
0.6891 | Remote Similarity | NPD2226 | Clinical (unspecified phase) |
0.6885 | Remote Similarity | NPD1608 | Approved |
0.6885 | Remote Similarity | NPD2337 | Clinical (unspecified phase) |
0.688 | Remote Similarity | NPD2861 | Phase 2 |
0.6875 | Remote Similarity | NPD1240 | Approved |
0.6875 | Remote Similarity | NPD1555 | Discontinued |
0.6864 | Remote Similarity | NPD405 | Clinical (unspecified phase) |
0.686 | Remote Similarity | NPD1981 | Approved |
0.686 | Remote Similarity | NPD1980 | Approved |
0.686 | Remote Similarity | NPD1983 | Approved |
0.6855 | Remote Similarity | NPD3094 | Phase 2 |
0.6838 | Remote Similarity | NPD1791 | Approved |
0.6838 | Remote Similarity | NPD1793 | Approved |
0.6838 | Remote Similarity | NPD497 | Approved |
0.6829 | Remote Similarity | NPD4379 | Clinical (unspecified phase) |
0.6829 | Remote Similarity | NPD3600 | Clinical (unspecified phase) |
0.6814 | Remote Similarity | NPD290 | Approved |
0.6814 | Remote Similarity | NPD9263 | Approved |
0.6814 | Remote Similarity | NPD9264 | Approved |
0.6814 | Remote Similarity | NPD9267 | Approved |
0.6807 | Remote Similarity | NPD9613 | Approved |
0.6807 | Remote Similarity | NPD9615 | Approved |
0.6807 | Remote Similarity | NPD9616 | Approved |
0.6803 | Remote Similarity | NPD5350 | Clinical (unspecified phase) |
0.6803 | Remote Similarity | NPD5351 | Clinical (unspecified phase) |
0.6794 | Remote Similarity | NPD1510 | Phase 2 |
0.6777 | Remote Similarity | NPD1751 | Approved |
0.6774 | Remote Similarity | NPD5310 | Approved |
0.6774 | Remote Similarity | NPD5311 | Approved |
0.6769 | Remote Similarity | NPD1607 | Approved |
0.6752 | Remote Similarity | NPD495 | Approved |
0.6752 | Remote Similarity | NPD496 | Approved |
0.6752 | Remote Similarity | NPD5283 | Phase 1 |
0.6752 | Remote Similarity | NPD498 | Approved |
0.675 | Remote Similarity | NPD316 | Approved |
0.6748 | Remote Similarity | NPD2561 | Approved |
0.6748 | Remote Similarity | NPD2562 | Approved |
0.6742 | Remote Similarity | NPD6100 | Approved |
0.6742 | Remote Similarity | NPD6099 | Approved |
0.6742 | Remote Similarity | NPD1551 | Phase 2 |
0.6731 | Remote Similarity | NPD9295 | Approved |
0.6723 | Remote Similarity | NPD9493 | Approved |
0.672 | Remote Similarity | NPD1164 | Approved |
0.672 | Remote Similarity | NPD3053 | Approved |
0.672 | Remote Similarity | NPD3055 | Approved |
0.6719 | Remote Similarity | NPD6859 | Clinical (unspecified phase) |
0.6696 | Remote Similarity | NPD9244 | Approved |
0.6694 | Remote Similarity | NPD4659 | Approved |
0.6694 | Remote Similarity | NPD9622 | Approved |
0.6692 | Remote Similarity | NPD230 | Phase 1 |
0.6667 | Remote Similarity | NPD6405 | Approved |
0.6667 | Remote Similarity | NPD6407 | Approved |
0.6667 | Remote Similarity | NPD317 | Approved |
0.6667 | Remote Similarity | NPD318 | Approved |
0.6667 | Remote Similarity | NPD651 | Clinical (unspecified phase) |
0.6667 | Remote Similarity | NPD6584 | Phase 3 |
0.6667 | Remote Similarity | NPD16 | Approved |
0.6667 | Remote Similarity | NPD856 | Approved |
0.6667 | Remote Similarity | NPD9073 | Approved |
0.6667 | Remote Similarity | NPD1091 | Approved |
0.6642 | Remote Similarity | NPD1511 | Approved |
0.664 | Remote Similarity | NPD3225 | Approved |
0.6639 | Remote Similarity | NPD3095 | Discontinued |
0.6639 | Remote Similarity | NPD17 | Approved |
0.6639 | Remote Similarity | NPD4589 | Approved |
0.6615 | Remote Similarity | NPD3062 | Approved |
0.6615 | Remote Similarity | NPD2238 | Phase 2 |
0.6615 | Remote Similarity | NPD3061 | Approved |
0.6615 | Remote Similarity | NPD1558 | Phase 1 |
0.6615 | Remote Similarity | NPD3059 | Approved |
0.6613 | Remote Similarity | NPD2232 | Approved |
0.6613 | Remote Similarity | NPD2230 | Approved |
0.6613 | Remote Similarity | NPD2235 | Phase 2 |
0.6613 | Remote Similarity | NPD2233 | Approved |
0.6613 | Remote Similarity | NPD2231 | Phase 2 |
0.6612 | Remote Similarity | NPD5304 | Approved |
0.6612 | Remote Similarity | NPD1759 | Phase 1 |
0.6612 | Remote Similarity | NPD9545 | Approved |
0.6612 | Remote Similarity | NPD5303 | Approved |
0.6612 | Remote Similarity | NPD1182 | Approved |
0.6587 | Remote Similarity | NPD1203 | Approved |
0.6587 | Remote Similarity | NPD4103 | Phase 2 |
0.6587 | Remote Similarity | NPD4104 | Clinical (unspecified phase) |
0.6585 | Remote Similarity | NPD3421 | Phase 3 |
0.6583 | Remote Similarity | NPD7325 | Clinical (unspecified phase) |
0.6577 | Remote Similarity | NPD1616 | Discontinued |
0.6567 | Remote Similarity | NPD1550 | Clinical (unspecified phase) |
0.6567 | Remote Similarity | NPD1552 | Clinical (unspecified phase) |
0.656 | Remote Similarity | NPD1755 | Approved |
0.6557 | Remote Similarity | NPD1357 | Approved |
0.6552 | Remote Similarity | NPD5451 | Approved |
0.6547 | Remote Similarity | NPD1512 | Approved |
0.6544 | Remote Similarity | NPD3750 | Approved |
0.6544 | Remote Similarity | NPD3892 | Phase 2 |
0.6535 | Remote Similarity | NPD9621 | Approved |
0.6535 | Remote Similarity | NPD9619 | Approved |
0.6535 | Remote Similarity | NPD9620 | Approved |
0.6532 | Remote Similarity | NPD1535 | Discovery |
0.6529 | Remote Similarity | NPD5536 | Phase 2 |
0.6529 | Remote Similarity | NPD1758 | Phase 1 |
0.6522 | Remote Similarity | NPD7390 | Discontinued |
0.6522 | Remote Similarity | NPD4357 | Discontinued |
0.6519 | Remote Similarity | NPD970 | Clinical (unspecified phase) |
0.6519 | Remote Similarity | NPD1549 | Phase 2 |
0.6515 | Remote Similarity | NPD5314 | Approved |
0.6508 | Remote Similarity | NPD1283 | Approved |
0.6504 | Remote Similarity | NPD1778 | Approved |
0.6504 | Remote Similarity | NPD2423 | Clinical (unspecified phase) |
0.65 | Remote Similarity | NPD255 | 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.