Molecular Weight:   | 346.25 |
Volume:   | 393.7 |
LogP:   | 6.974 |
LogD:   | 4.472 |
LogS:   | -2.763 |
# Rotatable Bonds:   | 14 |
TPSA:   | 57.53 |
# H-Bond Aceptor:   | 3 |
# H-Bond Donor:   | 2 |
# Rings:   | 1 |
# Heavy Atoms:   | 3 |
QED Drug-Likeness Score:   | 0.298 |
Synthetic Accessibility Score:   | 2.299 |
Fsp3:   | 0.591 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 1 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -5.09 |
MDCK Permeability:   | 2.7010277335648425e-05 |
Pgp-inhibitor:   | 0.0 |
Pgp-substrate:   | 0.0 |
Human Intestinal Absorption (HIA):   | 0.025 |
20% Bioavailability (F20%):   | 1.0 |
30% Bioavailability (F30%):   | 1.0 |
Blood-Brain-Barrier Penetration (BBB):   | 0.023 |
Plasma Protein Binding (PPB):   | 100.02503204345703% |
Volume Distribution (VD):   | 0.618 |
Pgp-substrate:   | 0.36376410722732544% |
CYP1A2-inhibitor:   | 0.374 |
CYP1A2-substrate:   | 0.209 |
CYP2C19-inhibitor:   | 0.464 |
CYP2C19-substrate:   | 0.063 |
CYP2C9-inhibitor:   | 0.274 |
CYP2C9-substrate:   | 0.879 |
CYP2D6-inhibitor:   | 0.789 |
CYP2D6-substrate:   | 0.155 |
CYP3A4-inhibitor:   | 0.15 |
CYP3A4-substrate:   | 0.026 |
Clearance (CL):   | 1.978 |
Half-life (T1/2):   | 0.803 |
hERG Blockers:   | 0.406 |
Human Hepatotoxicity (H-HT):   | 0.131 |
Drug-inuced Liver Injury (DILI):   | 0.704 |
AMES Toxicity:   | 0.017 |
Rat Oral Acute Toxicity:   | 0.048 |
Maximum Recommended Daily Dose:   | 0.019 |
Skin Sensitization:   | 0.844 |
Carcinogencity:   | 0.068 |
Eye Corrosion:   | 0.012 |
Eye Irritation:   | 0.932 |
Respiratory Toxicity:   | 0.865 |
Natural Product ID:   | NPC179092 |
Common Name*:   | Gingkolic Acid |
IUPAC Name:   | 2-hydroxy-6-[(Z)-pentadec-8-enyl]benzoic acid |
Synonyms:   | 6[8'(Z )-Pentadecenyl]Salicylic Acid; Anacardic Acid 8'Z-Monoene; Gingkolic Acid |
Standard InCHIKey:   | YXHVCZZLWZYHSA-FPLPWBNLSA-N |
Standard InCHI:   | InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h7-8,15,17-18,23H,2-6,9-14,16H2,1H3,(H,24,25)/b8-7- |
SMILES:   | CCCCCC/C=CCCCCCCCc1cccc(c1C(=O)O)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL445177 |
PubChem CID:   |
5281858 |
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 |
---|---|---|---|---|---|---|---|---|
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. | DOI[10.1016/S0031-9422(01)00320-X] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | kernel | n.a. |
PMID[10670815] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | leaf | n.a. |
PMID[11738417] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruits | Malatya Fruit Research Institute | between the first and third weeks of 2005-Jul. |
PMID[18038980] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19919095] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | fruit | n.a. |
PMID[21462031] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22060189] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[22537213] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | flower | n.a. |
PMID[22723874] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | flower buds and leaves | Khon Kaen province, Thailand | 2010 |
PMID[23270663] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[23371463] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[23642481] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Flowers | Lasa, China | n.a. |
PMID[24621197] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Flowers | n.a. | n.a. |
PMID[26462418] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | Leaves | n.a. | n.a. |
PMID[27140807] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[27748595] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[33127538] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | Fruits | n.a. | n.a. |
PMID[8021657] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | fresh sarcotestas | Kwanak Campus of Seoul National University, Seoul, Korea | 1996-Sep |
PMID[9677265] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | leaves | St. Louis | 1996-SEP |
PMID[9834151] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9834158] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Bud | n.a. | n.a. | Database[FooDB] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | Wood | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[FooDB] | |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Fruit | n.a. | n.a. | Database[FooDB] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO29719 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Oil | n.a. | n.a. | Database[FooDB] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | Rhizome | n.a. | n.a. | Database[FooDB] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Seed | n.a. | n.a. | Database[FooDB] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | Fruits | n.a. | Database[Phenol-Explorer] | |
NPO3469 | Pteris dactylina | Species | Pteridaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3580 | Rana amurensis | Species | Ranidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO21728 | Iva asperifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3580 | Rana amurensis | Species | Ranidae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1744 | Discaria serratifolia | Species | Rhamnaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9180 | Pyrostegia venusta | Species | Bignoniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO12510 | Aronia arbutifolia | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO21728 | Iva asperifolia | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3580 | Rana amurensis | Species | Ranidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO16195 | Sclerotinia sclerotiorum | Species | Sclerotiniaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO18311 | Carthamus tinctorius | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4795 | Prunus armeniaca | Species | Rosaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13070 | Clibadium mexiae | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8896 | Anacardium occidentale | Species | Anacardiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22379 | Thymus caespititius | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22313 | Aspilia eenii | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13016 | Viscaria viscosa | Species | Caryophyllaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26293 | Ginkgo biloba | Species | Ginkgoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22120 | Tanacetum aucherianum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3478 | Nelumbo nucifera | Species | Nelumbonaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO998 | Justicia hayatai | Species | Acanthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO11636 | Ideopsis similis | Species | Nymphalidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO28031 | Calocedrus decurrens | Species | Cupressaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1862 | Helichrysum platypterum | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3469 | Pteris dactylina | Species | Pteridaceae | 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 |
---|---|---|---|---|---|---|---|---|
NPO4795 | NPC179092 | AOCS Official Method Ce 2-66 | Fruits | 0.12 ± 0.01 | n.a. | n.a. | % |
PMID[18038980] |
NPO4795 | NPC179092 | AOCS Official Method Ce 2-66 | Fruits | 0.12 ±0.00 | n.a. | n.a. | % |
PMID[18038980] |
NPO4795 | NPC179092 | AOCS Official Method Ce 2-66 | Fruits | 0.12 ±0.01 | n.a. | n.a. | % |
PMID[18038980] |
NPO4795 | NPC179092 | AOCS Official Method Ce 2-66 | Fruits | 0.13 ±0.01 | n.a. | n.a. | % |
PMID[18038980] |
NPO4795 | NPC179092 | AOCS Official Method Ce 2-66 | Fruits | 0.14 ± 0.03 | n.a. | n.a. | % |
PMID[18038980] |
☑ 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 |
---|---|---|---|---|---|---|---|---|
NPT657 | Individual Protein | 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-1 | Bos taurus | IC50 | = | 5660.0 | nM | PMID[518910] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 6.44 | ug.mL-1 | PMID[518910] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | IC50 | = | 12.7 | ug.mL-1 | PMID[518910] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 31.3 | ug.mL-1 | PMID[518910] |
NPT658 | Cell Line | HT1197 | Homo sapiens | IC50 | = | 46.26 | ug.mL-1 | PMID[518910] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | IC50 | > | 50.0 | ug.mL-1 | PMID[518910] |
NPT657 | Individual Protein | 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-1 | Bos taurus | IC50 | = | 76320.0 | nM | PMID[518910] |
NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | Inhibition | = | 15.0 | % | PMID[518913] |
NPT43 | Individual Protein | Tyrosinase | Agaricus bisporus | ID50 | = | 7.5 | mM | PMID[518913] |
NPT149 | Individual Protein | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Homo sapiens | Potency | = | 39810.7 | nM | PMID[518914] |
NPT48 | Individual Protein | Lysine-specific demethylase 4D-like | Homo sapiens | Potency | = | 39810.7 | nM | PMID[518914] |
NPT51 | Individual Protein | Microtubule-associated protein tau | Homo sapiens | Potency | = | 17782.8 | nM | PMID[518914] |
NPT55 | Individual Protein | Putative fructose-1,6-bisphosphate aldolase | Giardia intestinalis | Potency | = | 15811.4 | nM | PMID[518914] |
NPT443 | Individual Protein | Histone acetyltransferase GCN5 | Homo sapiens | Potency | n.a. | 8912.5 | nM | PMID[518914] |
NPT1139 | Individual Protein | Arachidonate 15-lipoxygenase, type II | Homo sapiens | Potency | n.a. | 25118.9 | nM | PMID[518914] |
NPT198 | Individual Protein | Vitamin D receptor | Homo sapiens | Potency | n.a. | 31622.8 | nM | PMID[518914] |
NPT199 | Individual Protein | DNA polymerase kappa | Homo sapiens | Potency | n.a. | 39810.7 | nM | PMID[518914] |
NPT444 | Individual Protein | Ubiquitin carboxyl-terminal hydrolase 1 | Homo sapiens | Potency | n.a. | 79432.8 | nM | PMID[518914] |
NPT2652 | Individual Protein | SUMO-activating enzyme subunit 1 | Homo sapiens | IC50 | = | 3000.0 | nM | PMID[518916] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 29092.9 | nM | PMID[518914] |
NPT568 | Individual Protein | Matrix metalloproteinase-2 | Homo sapiens | IC50 | = | 6300.0 | nM | PMID[518919] |
NPT878 | Organism | Streptococcus mutans | Streptococcus mutans | MIC | = | 6.25 | ug.mL-1 | PMID[518908] |
NPT878 | Organism | Streptococcus mutans | Streptococcus mutans | MBC | = | 6.25 | ug ml-1 | PMID[518908] |
NPT89 | Individual Protein | Seed lipoxygenase-1 | Glycine max | IC50 | = | 50000.0 | nM | PMID[518909] |
NPT27 | Others | Unspecified | IC50 | = | 97.14 | ug.mL-1 | PMID[518910] | |
NPT4671 | Protein Complex | Coagulation factor VII/tissue factor | Homo sapiens | IC50 | = | 32000.0 | nM | PMID[518911] |
NPT35 | Others | n.a. | LogP | = | 3.99 | n.a. | PMID[518911] | |
NPT863 | Individual Protein | Trypsin | Sus scrofa | IC50 | > | 200000.0 | nM | PMID[518911] |
NPT167 | Organism | Propionibacterium acnes | Propionibacterium acnes | MIC | = | 0.78 | ug.mL-1 | PMID[518912] |
NPT791 | Individual Protein | Cruzipain | Trypanosoma cruzi | Potency | = | 39810.7 | nM | PMID[518914] |
NPT792 | Individual Protein | Arachidonate 15-lipoxygenase | Homo sapiens | Potency | = | 1584.9 | nM | PMID[518914] |
NPT1637 | Organism | Cydia pomonella | Cydia pomonella | FDI | = | 18.8 | % | PMID[518915] |
NPT1637 | Organism | Cydia pomonella | Cydia pomonella | FDI | = | 50.0 | % | PMID[518915] |
NPT1637 | Organism | Cydia pomonella | Cydia pomonella | FDI | = | 41.7 | % | PMID[518915] |
NPT1637 | Organism | Cydia pomonella | Cydia pomonella | FDI | = | 63.2 | % | PMID[518915] |
NPT73 | Individual Protein | Solute carrier organic anion transporter family member 1B1 | Homo sapiens | Inhibition | = | 135.86 | % | PMID[518918] |
NPT72 | Individual Protein | Solute carrier organic anion transporter family member 1B3 | Homo sapiens | Inhibition | = | 93.22 | % | PMID[518918] |
NPT23158 | SINGLE PROTEIN | Phosphatidylcholine:ceramide cholinephosphotransferase 1 | Homo sapiens | IC50 | = | 1500.0 | nM | PMID[518920] |
NPT23159 | SINGLE PROTEIN | Phosphatidylcholine:ceramide cholinephosphotransferase 2 | Homo sapiens | IC50 | = | 1500.0 | nM | PMID[518920] |
☑ 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 NPC179092 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 | NPC292665 |
1.0 | High Similarity | NPC115188 |
1.0 | High Similarity | NPC178395 |
1.0 | High Similarity | NPC159760 |
1.0 | High Similarity | NPC244994 |
1.0 | High Similarity | NPC26433 |
1.0 | High Similarity | NPC272454 |
1.0 | High Similarity | NPC35856 |
1.0 | High Similarity | NPC301987 |
1.0 | High Similarity | NPC222876 |
0.9823 | High Similarity | NPC233165 |
0.9823 | High Similarity | NPC184579 |
0.9655 | High Similarity | NPC244351 |
0.9646 | High Similarity | NPC125252 |
0.9576 | High Similarity | NPC167055 |
0.9576 | High Similarity | NPC240744 |
0.9386 | High Similarity | NPC477453 |
0.9187 | High Similarity | NPC17840 |
0.9187 | High Similarity | NPC247477 |
0.916 | High Similarity | NPC283514 |
0.9076 | High Similarity | NPC198336 |
0.9008 | High Similarity | NPC91475 |
0.9008 | High Similarity | NPC265910 |
0.896 | High Similarity | NPC7012 |
0.8889 | High Similarity | NPC470160 |
0.8862 | High Similarity | NPC473691 |
0.8852 | High Similarity | NPC470162 |
0.8852 | High Similarity | NPC236189 |
0.8852 | High Similarity | NPC470163 |
0.8833 | High Similarity | NPC165197 |
0.8819 | High Similarity | NPC37299 |
0.8819 | High Similarity | NPC180261 |
0.8793 | High Similarity | NPC211421 |
0.879 | High Similarity | NPC209959 |
0.879 | High Similarity | NPC181715 |
0.878 | High Similarity | NPC262671 |
0.878 | High Similarity | NPC201728 |
0.878 | High Similarity | NPC477454 |
0.877 | High Similarity | NPC477153 |
0.876 | High Similarity | NPC25168 |
0.873 | High Similarity | NPC259942 |
0.872 | High Similarity | NPC95537 |
0.8692 | High Similarity | NPC71256 |
0.8689 | High Similarity | NPC297193 |
0.8684 | High Similarity | NPC100551 |
0.8672 | High Similarity | NPC43627 |
0.8655 | High Similarity | NPC160199 |
0.8655 | High Similarity | NPC121259 |
0.8655 | High Similarity | NPC269414 |
0.8651 | High Similarity | NPC92624 |
0.8644 | High Similarity | NPC161304 |
0.8618 | High Similarity | NPC275145 |
0.8615 | High Similarity | NPC118919 |
0.8605 | High Similarity | NPC474097 |
0.8595 | High Similarity | NPC206778 |
0.8595 | High Similarity | NPC285829 |
0.8583 | High Similarity | NPC31539 |
0.8571 | High Similarity | NPC108288 |
0.8571 | High Similarity | NPC41263 |
0.8571 | High Similarity | NPC312800 |
0.8571 | High Similarity | NPC128825 |
0.856 | High Similarity | NPC136342 |
0.856 | High Similarity | NPC160499 |
0.856 | High Similarity | NPC49647 |
0.856 | High Similarity | NPC295202 |
0.856 | High Similarity | NPC306765 |
0.856 | High Similarity | NPC227741 |
0.855 | High Similarity | NPC194579 |
0.8548 | High Similarity | NPC117794 |
0.8538 | High Similarity | NPC290803 |
0.8538 | High Similarity | NPC142027 |
0.8538 | High Similarity | NPC27407 |
0.8537 | High Similarity | NPC307174 |
0.8522 | High Similarity | NPC224584 |
0.8516 | High Similarity | NPC214702 |
0.8516 | High Similarity | NPC470831 |
0.8512 | High Similarity | NPC328459 |
0.8512 | High Similarity | NPC90522 |
0.8504 | High Similarity | NPC474546 |
0.8487 | Intermediate Similarity | NPC240163 |
0.848 | Intermediate Similarity | NPC472592 |
0.848 | Intermediate Similarity | NPC131799 |
0.8462 | Intermediate Similarity | NPC474394 |
0.8443 | Intermediate Similarity | NPC216297 |
0.8443 | Intermediate Similarity | NPC72977 |
0.8443 | Intermediate Similarity | NPC473662 |
0.8443 | Intermediate Similarity | NPC7151 |
0.843 | Intermediate Similarity | NPC41567 |
0.843 | Intermediate Similarity | NPC94637 |
0.8425 | Intermediate Similarity | NPC48248 |
0.8409 | Intermediate Similarity | NPC70380 |
0.8409 | Intermediate Similarity | NPC178467 |
0.8409 | Intermediate Similarity | NPC474771 |
0.8409 | Intermediate Similarity | NPC149372 |
0.8409 | Intermediate Similarity | NPC474849 |
0.8409 | Intermediate Similarity | NPC65837 |
0.8403 | Intermediate Similarity | NPC276111 |
0.8403 | Intermediate Similarity | NPC118288 |
0.84 | Intermediate Similarity | NPC234890 |
0.84 | Intermediate Similarity | NPC173978 |
0.84 | Intermediate Similarity | NPC74507 |
0.8397 | Intermediate Similarity | NPC229638 |
0.8397 | Intermediate Similarity | NPC267539 |
0.8397 | Intermediate Similarity | NPC161632 |
0.8397 | Intermediate Similarity | NPC204257 |
0.8397 | Intermediate Similarity | NPC254832 |
0.8397 | Intermediate Similarity | NPC29317 |
0.8397 | Intermediate Similarity | NPC176102 |
0.8397 | Intermediate Similarity | NPC71108 |
0.8387 | Intermediate Similarity | NPC46634 |
0.8387 | Intermediate Similarity | NPC300274 |
0.8385 | Intermediate Similarity | NPC48036 |
0.8385 | Intermediate Similarity | NPC157478 |
0.8385 | Intermediate Similarity | NPC295406 |
0.8385 | Intermediate Similarity | NPC200422 |
0.8385 | Intermediate Similarity | NPC289572 |
0.8372 | Intermediate Similarity | NPC219892 |
0.8372 | Intermediate Similarity | NPC189823 |
0.8361 | Intermediate Similarity | NPC195262 |
0.8361 | Intermediate Similarity | NPC188814 |
0.8346 | Intermediate Similarity | NPC212693 |
0.8346 | Intermediate Similarity | NPC33144 |
0.8346 | Intermediate Similarity | NPC9121 |
0.8346 | Intermediate Similarity | NPC191835 |
0.8346 | Intermediate Similarity | NPC177307 |
0.8346 | Intermediate Similarity | NPC471530 |
0.8346 | Intermediate Similarity | NPC4214 |
0.8346 | Intermediate Similarity | NPC475974 |
0.8346 | Intermediate Similarity | NPC94248 |
0.8346 | Intermediate Similarity | NPC478200 |
0.8333 | Intermediate Similarity | NPC291454 |
0.8333 | Intermediate Similarity | NPC287473 |
0.8321 | Intermediate Similarity | NPC282780 |
0.8321 | Intermediate Similarity | NPC166480 |
0.832 | Intermediate Similarity | NPC375356 |
0.8319 | Intermediate Similarity | NPC223004 |
0.8305 | Intermediate Similarity | NPC228609 |
0.8296 | Intermediate Similarity | NPC478217 |
0.8296 | Intermediate Similarity | NPC313123 |
0.8293 | Intermediate Similarity | NPC260837 |
0.8284 | Intermediate Similarity | NPC295339 |
0.8279 | Intermediate Similarity | NPC474890 |
0.8279 | Intermediate Similarity | NPC161943 |
0.8279 | Intermediate Similarity | NPC273282 |
0.8276 | Intermediate Similarity | NPC34715 |
0.8271 | Intermediate Similarity | NPC62272 |
0.8268 | Intermediate Similarity | NPC473751 |
0.8268 | Intermediate Similarity | NPC3224 |
0.8268 | Intermediate Similarity | NPC231774 |
0.8258 | Intermediate Similarity | NPC249272 |
0.8258 | Intermediate Similarity | NPC278375 |
0.8258 | Intermediate Similarity | NPC72918 |
0.8254 | Intermediate Similarity | NPC68756 |
0.8254 | Intermediate Similarity | NPC142956 |
0.8254 | Intermediate Similarity | NPC152525 |
0.8254 | Intermediate Similarity | NPC310540 |
0.825 | Intermediate Similarity | NPC114918 |
0.8244 | Intermediate Similarity | NPC153783 |
0.8244 | Intermediate Similarity | NPC472591 |
0.824 | Intermediate Similarity | NPC217756 |
0.8235 | Intermediate Similarity | NPC250755 |
0.8235 | Intermediate Similarity | NPC231717 |
0.8231 | Intermediate Similarity | NPC85342 |
0.8226 | Intermediate Similarity | NPC241001 |
0.8226 | Intermediate Similarity | NPC149246 |
0.8226 | Intermediate Similarity | NPC190971 |
0.8222 | Intermediate Similarity | NPC168471 |
0.8222 | Intermediate Similarity | NPC158472 |
0.8217 | Intermediate Similarity | NPC34414 |
0.8217 | Intermediate Similarity | NPC109123 |
0.8217 | Intermediate Similarity | NPC146647 |
0.8211 | Intermediate Similarity | NPC232178 |
0.8209 | Intermediate Similarity | NPC472403 |
0.8209 | Intermediate Similarity | NPC61590 |
0.8209 | Intermediate Similarity | NPC472602 |
0.8203 | Intermediate Similarity | NPC71525 |
0.8195 | Intermediate Similarity | NPC158481 |
0.8195 | Intermediate Similarity | NPC472308 |
0.8195 | Intermediate Similarity | NPC223836 |
0.8195 | Intermediate Similarity | NPC191976 |
0.819 | Intermediate Similarity | NPC187913 |
0.8189 | Intermediate Similarity | NPC103540 |
0.8182 | Intermediate Similarity | NPC12070 |
0.8182 | Intermediate Similarity | NPC270899 |
0.8182 | Intermediate Similarity | NPC175943 |
0.8175 | Intermediate Similarity | NPC174991 |
0.8175 | Intermediate Similarity | NPC478202 |
0.8168 | Intermediate Similarity | NPC246693 |
0.8168 | Intermediate Similarity | NPC110609 |
0.8168 | Intermediate Similarity | NPC242358 |
0.8162 | Intermediate Similarity | NPC158634 |
0.8162 | Intermediate Similarity | NPC478201 |
0.8162 | Intermediate Similarity | NPC471444 |
0.8162 | Intermediate Similarity | NPC67650 |
0.8162 | Intermediate Similarity | NPC53649 |
0.8162 | Intermediate Similarity | NPC1704 |
0.8162 | Intermediate Similarity | NPC257003 |
0.8162 | Intermediate Similarity | NPC475730 |
0.8162 | Intermediate Similarity | NPC472035 |
0.816 | Intermediate Similarity | NPC196976 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC179092 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 |
---|---|---|---|
0.8684 | High Similarity | NPD74 | Approved |
0.8684 | High Similarity | NPD9266 | Approved |
0.8596 | High Similarity | NPD9264 | Approved |
0.8596 | High Similarity | NPD9263 | Approved |
0.8596 | High Similarity | NPD9267 | Approved |
0.8571 | High Similarity | NPD405 | Clinical (unspecified phase) |
0.8571 | High Similarity | NPD9493 | Approved |
0.8455 | Intermediate Similarity | NPD1201 | Approved |
0.8333 | Intermediate Similarity | NPD1164 | Approved |
0.8271 | Intermediate Similarity | NPD5406 | Approved |
0.8271 | Intermediate Similarity | NPD5405 | Approved |
0.8271 | Intermediate Similarity | NPD5408 | Approved |
0.8271 | Intermediate Similarity | NPD5404 | Approved |
0.8246 | Intermediate Similarity | NPD9261 | Approved |
0.8189 | Intermediate Similarity | NPD1470 | Approved |
0.8134 | Intermediate Similarity | NPD2935 | Discontinued |
0.8099 | Intermediate Similarity | NPD9281 | Approved |
0.7953 | Intermediate Similarity | NPD9717 | Approved |
0.7883 | Intermediate Similarity | NPD970 | Clinical (unspecified phase) |
0.7794 | Intermediate Similarity | NPD1509 | Clinical (unspecified phase) |
0.7769 | Intermediate Similarity | NPD1203 | Approved |
0.7744 | Intermediate Similarity | NPD411 | Approved |
0.771 | Intermediate Similarity | NPD2798 | Approved |
0.7704 | Intermediate Similarity | NPD447 | Suspended |
0.7681 | Intermediate Similarity | NPD2346 | Discontinued |
0.7667 | Intermediate Similarity | NPD9265 | Clinical (unspecified phase) |
0.7664 | Intermediate Similarity | NPD651 | Clinical (unspecified phase) |
0.7638 | Intermediate Similarity | NPD4196 | Clinical (unspecified phase) |
0.7634 | Intermediate Similarity | NPD2797 | Approved |
0.763 | Intermediate Similarity | NPD943 | Approved |
0.7606 | Intermediate Similarity | NPD7390 | Discontinued |
0.7603 | Intermediate Similarity | NPD6831 | Clinical (unspecified phase) |
0.7594 | Intermediate Similarity | NPD6832 | Phase 2 |
0.7578 | Intermediate Similarity | NPD4626 | Approved |
0.7578 | Intermediate Similarity | NPD3019 | Approved |
0.7578 | Intermediate Similarity | NPD2932 | Approved |
0.7565 | Intermediate Similarity | NPD844 | Approved |
0.7552 | Intermediate Similarity | NPD2532 | Approved |
0.7552 | Intermediate Similarity | NPD2533 | Approved |
0.7552 | Intermediate Similarity | NPD2534 | Approved |
0.7536 | Intermediate Similarity | NPD2799 | Discontinued |
0.752 | Intermediate Similarity | NPD5951 | Approved |
0.75 | Intermediate Similarity | NPD288 | Approved |
0.75 | Intermediate Similarity | NPD7819 | Suspended |
0.7481 | Intermediate Similarity | NPD3764 | Approved |
0.7458 | Intermediate Similarity | NPD289 | Clinical (unspecified phase) |
0.7426 | Intermediate Similarity | NPD6663 | Approved |
0.7426 | Intermediate Similarity | NPD520 | Approved |
0.7422 | Intermediate Similarity | NPD9545 | Approved |
0.7422 | Intermediate Similarity | NPD1759 | Phase 1 |
0.7413 | Intermediate Similarity | NPD3300 | Phase 2 |
0.7398 | Intermediate Similarity | NPD4750 | Phase 3 |
0.7394 | Intermediate Similarity | NPD3750 | Approved |
0.7394 | Intermediate Similarity | NPD1878 | Clinical (unspecified phase) |
0.7388 | Intermediate Similarity | NPD5736 | Approved |
0.7372 | Intermediate Similarity | NPD1240 | Approved |
0.736 | Intermediate Similarity | NPD7635 | Approved |
0.7353 | Intermediate Similarity | NPD2313 | Discontinued |
0.7353 | Intermediate Similarity | NPD3268 | Approved |
0.7347 | Intermediate Similarity | NPD3226 | Approved |
0.7344 | Intermediate Similarity | NPD1758 | Phase 1 |
0.7319 | Intermediate Similarity | NPD1899 | Clinical (unspecified phase) |
0.7293 | Intermediate Similarity | NPD1283 | Approved |
0.7286 | Intermediate Similarity | NPD4308 | Phase 3 |
0.7286 | Intermediate Similarity | NPD3299 | Clinical (unspecified phase) |
0.7281 | Intermediate Similarity | NPD9258 | Approved |
0.7281 | Intermediate Similarity | NPD9256 | Approved |
0.7273 | Intermediate Similarity | NPD7003 | Approved |
0.7273 | Intermediate Similarity | NPD6398 | Clinical (unspecified phase) |
0.7273 | Intermediate Similarity | NPD9269 | Phase 2 |
0.7273 | Intermediate Similarity | NPD6232 | Discontinued |
0.7266 | Intermediate Similarity | NPD1607 | Approved |
0.725 | Intermediate Similarity | NPD846 | Approved |
0.725 | Intermediate Similarity | NPD940 | Approved |
0.7244 | Intermediate Similarity | NPD7473 | Discontinued |
0.7241 | Intermediate Similarity | NPD845 | Approved |
0.7234 | Intermediate Similarity | NPD1551 | Phase 2 |
0.7231 | Intermediate Similarity | NPD9268 | Approved |
0.7231 | Intermediate Similarity | NPD5691 | Approved |
0.723 | Intermediate Similarity | NPD5808 | Clinical (unspecified phase) |
0.7227 | Intermediate Similarity | NPD3020 | Approved |
0.72 | Intermediate Similarity | NPD2181 | Clinical (unspecified phase) |
0.7192 | Intermediate Similarity | NPD7422 | Clinical (unspecified phase) |
0.719 | Intermediate Similarity | NPD1931 | Clinical (unspecified phase) |
0.719 | Intermediate Similarity | NPD1930 | Approved |
0.719 | Intermediate Similarity | NPD1929 | Approved |
0.7188 | Intermediate Similarity | NPD256 | Approved |
0.7188 | Intermediate Similarity | NPD255 | Approved |
0.7185 | Intermediate Similarity | NPD1019 | Discontinued |
0.7183 | Intermediate Similarity | NPD2344 | Approved |
0.7179 | Intermediate Similarity | NPD1432 | Clinical (unspecified phase) |
0.7176 | Intermediate Similarity | NPD7163 | Clinical (unspecified phase) |
0.7171 | Intermediate Similarity | NPD7768 | Phase 2 |
0.7163 | Intermediate Similarity | NPD1510 | Phase 2 |
0.7143 | Intermediate Similarity | NPD1608 | Approved |
0.7119 | Intermediate Similarity | NPD2859 | Approved |
0.7119 | Intermediate Similarity | NPD2860 | Approved |
0.7097 | Intermediate Similarity | NPD2342 | Discontinued |
0.709 | Intermediate Similarity | NPD1755 | Approved |
0.7083 | Intermediate Similarity | NPD2066 | Phase 3 |
0.7075 | Intermediate Similarity | NPD4378 | Clinical (unspecified phase) |
0.7071 | Intermediate Similarity | NPD230 | Phase 1 |
0.7068 | Intermediate Similarity | NPD1281 | Approved |
0.7042 | Intermediate Similarity | NPD3748 | Approved |
0.704 | Intermediate Similarity | NPD2182 | Approved |
0.7034 | Intermediate Similarity | NPD2934 | Approved |
0.7034 | Intermediate Similarity | NPD2933 | Approved |
0.7034 | Intermediate Similarity | NPD8166 | Discontinued |
0.7013 | Intermediate Similarity | NPD7075 | Discontinued |
0.7013 | Intermediate Similarity | NPD3749 | Approved |
0.7 | Intermediate Similarity | NPD4307 | Phase 2 |
0.6993 | Remote Similarity | NPD6100 | Approved |
0.6993 | Remote Similarity | NPD6099 | Approved |
0.6993 | Remote Similarity | NPD8438 | Clinical (unspecified phase) |
0.6992 | Remote Similarity | NPD3496 | Discontinued |
0.6992 | Remote Similarity | NPD3023 | Approved |
0.6992 | Remote Similarity | NPD164 | Approved |
0.6992 | Remote Similarity | NPD3026 | Approved |
0.6986 | Remote Similarity | NPD2309 | Approved |
0.6985 | Remote Similarity | NPD3266 | Approved |
0.6985 | Remote Similarity | NPD3267 | Approved |
0.6984 | Remote Similarity | NPD3022 | Approved |
0.6984 | Remote Similarity | NPD3021 | Approved |
0.6983 | Remote Similarity | NPD1089 | Approved |
0.6983 | Remote Similarity | NPD1090 | Approved |
0.6983 | Remote Similarity | NPD1086 | Approved |
0.6975 | Remote Similarity | NPD1809 | Phase 2 |
0.6972 | Remote Similarity | NPD9279 | Approved |
0.697 | Remote Similarity | NPD3025 | Approved |
0.697 | Remote Similarity | NPD3024 | Approved |
0.695 | Remote Similarity | NPD1933 | Approved |
0.6949 | Remote Similarity | NPD5122 | Clinical (unspecified phase) |
0.6944 | Remote Similarity | NPD1550 | Clinical (unspecified phase) |
0.6944 | Remote Similarity | NPD1552 | Clinical (unspecified phase) |
0.694 | Remote Similarity | NPD1547 | Clinical (unspecified phase) |
0.6934 | Remote Similarity | NPD258 | Approved |
0.6934 | Remote Similarity | NPD257 | Approved |
0.693 | Remote Similarity | NPD9257 | Approved |
0.693 | Remote Similarity | NPD9259 | Approved |
0.6928 | Remote Similarity | NPD2393 | Clinical (unspecified phase) |
0.6928 | Remote Similarity | NPD7096 | Clinical (unspecified phase) |
0.6923 | Remote Similarity | NPD6671 | Approved |
0.6918 | Remote Similarity | NPD1196 | Approved |
0.6917 | Remote Similarity | NPD1778 | Approved |
0.6917 | Remote Similarity | NPD17 | Approved |
0.6913 | Remote Similarity | NPD6273 | Approved |
0.6912 | Remote Similarity | NPD1876 | Approved |
0.6908 | Remote Similarity | NPD7411 | Suspended |
0.6897 | Remote Similarity | NPD800 | Approved |
0.6897 | Remote Similarity | NPD1549 | Phase 2 |
0.6892 | Remote Similarity | NPD1543 | Discontinued |
0.6892 | Remote Similarity | NPD6799 | Approved |
0.6892 | Remote Similarity | NPD1511 | Approved |
0.6891 | Remote Similarity | NPD1693 | Approved |
0.6891 | Remote Similarity | NPD688 | Clinical (unspecified phase) |
0.6883 | Remote Similarity | NPD8443 | Clinical (unspecified phase) |
0.688 | Remote Similarity | NPD1445 | Approved |
0.688 | Remote Similarity | NPD1444 | Approved |
0.6879 | Remote Similarity | NPD4060 | Phase 1 |
0.6875 | Remote Similarity | NPD2796 | Approved |
0.6875 | Remote Similarity | NPD4476 | Approved |
0.6875 | Remote Similarity | NPD4477 | Approved |
0.687 | Remote Similarity | NPD9568 | Approved |
0.6864 | Remote Similarity | NPD1088 | Approved |
0.6863 | Remote Similarity | NPD1934 | Approved |
0.686 | Remote Similarity | NPD9495 | Approved |
0.6857 | Remote Similarity | NPD6859 | Clinical (unspecified phase) |
0.6855 | Remote Similarity | NPD1237 | Approved |
0.6855 | Remote Similarity | NPD5909 | Discontinued |
0.685 | Remote Similarity | NPD1792 | Phase 2 |
0.6849 | Remote Similarity | NPD1195 | Approved |
0.6849 | Remote Similarity | NPD7421 | Clinical (unspecified phase) |
0.6846 | Remote Similarity | NPD7410 | Clinical (unspecified phase) |
0.6846 | Remote Similarity | NPD2629 | Approved |
0.6842 | Remote Similarity | NPD1651 | Approved |
0.6842 | Remote Similarity | NPD6599 | Discontinued |
0.6835 | Remote Similarity | NPD5710 | Approved |
0.6835 | Remote Similarity | NPD5711 | Approved |
0.6831 | Remote Similarity | NPD6355 | Discontinued |
0.6829 | Remote Similarity | NPD1932 | Approved |
0.6828 | Remote Similarity | NPD2343 | Clinical (unspecified phase) |
0.6822 | Remote Similarity | NPD5277 | Phase 2 |
0.6818 | Remote Similarity | NPD2801 | Approved |
0.6815 | Remote Similarity | NPD422 | Phase 1 |
0.6814 | Remote Similarity | NPD9491 | Approved |
0.6809 | Remote Similarity | NPD8032 | Phase 2 |
0.6807 | Remote Similarity | NPD8150 | Discontinued |
0.6807 | Remote Similarity | NPD1202 | Approved |
0.6803 | Remote Similarity | NPD4628 | Phase 3 |
0.6803 | Remote Similarity | NPD3400 | Discontinued |
0.68 | Remote Similarity | NPD1512 | Approved |
0.6788 | Remote Similarity | NPD3225 | Approved |
0.6786 | Remote Similarity | NPD5952 | Clinical (unspecified phase) |
0.6786 | Remote Similarity | NPD7008 | Discontinued |
0.6783 | Remote Similarity | NPD6651 | Approved |
0.6781 | Remote Similarity | NPD9277 | Approved |
0.6781 | Remote Similarity | NPD75 | Approved |
0.6776 | Remote Similarity | NPD7458 | Discontinued |
0.6774 | Remote Similarity | NPD3817 | Phase 2 |
0.6774 | Remote Similarity | NPD5402 | 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.