Molecular Weight:   | 374.25 |
Volume:   | 393.47 |
LogP:   | 4.141 |
LogD:   | 3.715 |
LogS:   | -4.423 |
# Rotatable Bonds:   | 1 |
TPSA:   | 73.83 |
# H-Bond Aceptor:   | 4 |
# H-Bond Donor:   | 3 |
# Rings:   | 5 |
# Heavy Atoms:   | 4 |
QED Drug-Likeness Score:   | 0.672 |
Synthetic Accessibility Score:   | 4.646 |
Fsp3:   | 0.826 |
Lipinski Rule-of-5:   | Accepted |
Pfizer Rule:   | Rejected |
GSK Rule:   | Rejected |
BMS Rule:   | 0 |
Golden Triangle Rule:   | Accepted |
Chelating Alert:   | 0 |
PAINS Alert:   | 0 |
Caco-2 Permeability:   | -4.995 |
MDCK Permeability:   | 1.3733376363234129e-05 |
Pgp-inhibitor:   | 0.028 |
Pgp-substrate:   | 0.997 |
Human Intestinal Absorption (HIA):   | 0.019 |
20% Bioavailability (F20%):   | 0.982 |
30% Bioavailability (F30%):   | 0.942 |
Blood-Brain-Barrier Penetration (BBB):   | 0.361 |
Plasma Protein Binding (PPB):   | 96.69364166259766% |
Volume Distribution (VD):   | 1.316 |
Pgp-substrate:   | 3.6784534454345703% |
CYP1A2-inhibitor:   | 0.069 |
CYP1A2-substrate:   | 0.413 |
CYP2C19-inhibitor:   | 0.052 |
CYP2C19-substrate:   | 0.562 |
CYP2C9-inhibitor:   | 0.271 |
CYP2C9-substrate:   | 0.458 |
CYP2D6-inhibitor:   | 0.025 |
CYP2D6-substrate:   | 0.639 |
CYP3A4-inhibitor:   | 0.571 |
CYP3A4-substrate:   | 0.21 |
Clearance (CL):   | 14.228 |
Half-life (T1/2):   | 0.258 |
hERG Blockers:   | 0.19 |
Human Hepatotoxicity (H-HT):   | 0.395 |
Drug-inuced Liver Injury (DILI):   | 0.038 |
AMES Toxicity:   | 0.009 |
Rat Oral Acute Toxicity:   | 0.907 |
Maximum Recommended Daily Dose:   | 0.941 |
Skin Sensitization:   | 0.91 |
Carcinogencity:   | 0.398 |
Eye Corrosion:   | 0.009 |
Eye Irritation:   | 0.036 |
Respiratory Toxicity:   | 0.958 |
Natural Product ID:   | NPC295110 |
Common Name*:   | Digitoxigenin |
IUPAC Name:   | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
Synonyms:   | Digitoxigenin; Digoxigenin; Uzarigenin |
Standard InCHIKey:   | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
Standard InCHI:   | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 |
SMILES:   | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](CC[C@]12O)C1=CC(=O)OC1)O |
Synthetic Gene Cluster:   | n.a. |
ChEMBL Identifier:   | CHEMBL1453 |
PubChem CID:   |
4369270 |
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 |
---|---|---|---|---|---|---|---|---|
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | DOI[10.1039/C39730000707] |
NPO1071 | Parerythropodium fulvum | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[11277760] |
NPO32958 | Streptocaulon juventas | Species | Apocynaceae | Eukaryota | n.a. | Vietnamese | n.a. |
PMID[14640513] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | leaves | Niigata City, Niigata Province, Japan | 2000-Nov |
PMID[15730243] |
NPO9165 | Asclepias curassavica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[16252914] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[16933868] |
NPO30295 | Calotropis gigantea | Species | Apocynaceae | Eukaryota | leaves | n.a. | n.a. |
PMID[16933890] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[17253842] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | stems and twigs | Niigata City, Niigata Province, Japan | 2001-NOV |
PMID[17595134] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | stems and twigs | n.a. | n.a. |
PMID[17595134] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[18491868] |
NPO30295 | Calotropis gigantea | Species | Apocynaceae | Eukaryota | n.a. | root | n.a. |
PMID[19052526] |
NPO9165 | Asclepias curassavica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19251412] |
NPO3936 | Malva sylvestris | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[19731587] |
NPO3447 | Beaumontia murtonii | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28598616] |
NPO40841 | Eugenia operculata | Species | n.a. | n.a. | n.a. | n.a. | n.a. |
PMID[28598616] |
NPO30295 | Calotropis gigantea | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[28817274] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[29693393] |
NPO32958 | Streptocaulon juventas | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31120251] |
NPO30295 | Calotropis gigantea | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[31967821] |
NPO30295 | Calotropis gigantea | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[32649211] |
NPO32604 | asclepias fructicosa | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[3981544] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | Leaves; Stems | n.a. | n.a. |
PMID[9214727] |
NPO30295 | Calotropis gigantea | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9548837] |
NPO4443 | Digitalis purpurea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. |
PMID[9834166] |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | Shoot | n.a. | n.a. | Database[FooDB] |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[FooDB] | |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | Flower | n.a. | n.a. | Database[FooDB] |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | Leaf | n.a. | n.a. | Database[FooDB] |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | Plant | n.a. | n.a. | Database[FooDB] |
NPO2342 | Cytisus scoparius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO2747 | Hypericum triquetrifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO9165 | Asclepias curassavica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6190 | Angelica archangelica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO22245 | Digitalis lanata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO4443 | Digitalis purpurea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3664 | Mesembryanthemum anatomicum | Species | Aizoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO3936 | Malva sylvestris | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO13325 | Plantago lanceolata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO6520 | Myrica multiflora | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[HerDing] |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | Database[Phenol-Explorer] | |
NPO3664 | Mesembryanthemum anatomicum | Species | Aizoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO9165 | Asclepias curassavica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO13325 | Plantago lanceolata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2747 | Hypericum triquetrifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO4443 | Digitalis purpurea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO3936 | Malva sylvestris | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2518 | Crinum kirkii | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO2342 | Cytisus scoparius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6190 | Angelica archangelica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22245 | Digitalis lanata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO6520 | Myrica multiflora | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCMID] |
NPO22245 | Digitalis lanata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4443 | Digitalis purpurea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO2342 | Cytisus scoparius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO6190 | Angelica archangelica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TCM_Taiwan] |
NPO4443 | Digitalis purpurea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO22245 | Digitalis lanata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[TM-MC] |
NPO1308 | Veronica pectinata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8585 | Verpa digitaliformis | Species | Morchellaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6776 | Trifolium apertum | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6377 | Cocculus diversifolius | Species | Menispermaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2361 | Aconitum brevicalcaratum | Species | Ranunculaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO10021 | Nerium oleander | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO7097 | Rhynchosporium orthosporum | Species | n.a. | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4082 | Ophiarthrum elegans | Species | Ophiocomidae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO22245 | Digitalis lanata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6974 | Solanum racemigerum | Species | Solanaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2342 | Cytisus scoparius | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO13325 | Plantago lanceolata | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8840 | Ptilidium ciliare | Species | Ptilidiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO26266 | Isodon japonicus | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1607 | Croton rhamnifolius | Species | Euphorbiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5591 | Fucus spiralis | Species | Fucaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6520 | Myrica multiflora | Species | Myricaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO20132 | Scutellaria seleriana | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2747 | Hypericum triquetrifolium | Species | Hypericaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO715 | Teucrium pestalozzae | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO6190 | Angelica archangelica | Species | Apiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5980 | Eria subsessilis | Species | Orchidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9296 | Lonicera periclymenum | Species | Caprifoliaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8472 | Knightia deplanchei | Species | Proteaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3447 | Beaumontia murtonii | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO9165 | Asclepias curassavica | Species | Apocynaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO8545 | Hyssopus officinalis | Species | Lamiaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3936 | Malva sylvestris | Species | Malvaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO15583 | Tripodanthus acutifolius | Species | Loranthaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3146 | Ammodendron conollyi | Species | Fabaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4443 | Digitalis purpurea | Species | Plantaginaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO1071 | Parerythropodium fulvum | Species | n.a. | n.a. | n.a. | n.a. | n.a. | Database[UNPD] |
NPO2518 | Crinum kirkii | Species | Amaryllidaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO3664 | Mesembryanthemum anatomicum | Species | Aizoaceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO351 | Cirsium dipsacolepis | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO4253 | Viguiera annua | Species | Asteraceae | Eukaryota | n.a. | n.a. | n.a. | Database[UNPD] |
NPO5197 | Streptomyces eurythermus | Species | Streptomycetaceae | Bacteria | 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 |
---|---|---|---|---|---|---|---|---|
NPT3811 | Individual Protein | Sodium/potassium-transporting ATPase alpha-1 chain | Canis lupus familiaris | IC50 | = | 500.0 | nM | PMID[468173] |
NPT3811 | Individual Protein | Sodium/potassium-transporting ATPase alpha-1 chain | Canis lupus familiaris | IC50 | = | 500.0 | nM | PMID[468176] |
NPT3969 | Individual Protein | Potassium-transporting ATPase alpha chain 2 | Homo sapiens | IC50 | = | 80.0 | nM | PMID[468180] |
NPT1475 | Cell Line | WI-38 VA13 | Homo sapiens | IC50 | = | 1900000.0 | nM | PMID[468186] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 18000000.0 | nM | PMID[468186] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 620.0 | nM | PMID[468186] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | > | 316000.0 | nM | PMID[468186] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 0.24 | ug.mL-1 | PMID[468188] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | IC50 | = | 1.9 | ug.mL-1 | PMID[468188] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 1.69 | ug.mL-1 | PMID[468188] |
NPT65 | Cell Line | HepG2 | Homo sapiens | IC50 | = | 0.12 | ug.mL-1 | PMID[468188] |
NPT384 | Cell Line | TK-10 | Homo sapiens | IC50 | = | 76.5 | nM | PMID[468189] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 194.4 | nM | PMID[468189] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | IC50 | = | 348.8 | nM | PMID[468189] |
NPT453 | Cell Line | HT-1080 | Homo sapiens | IC50 | = | 1500.0 | nM | PMID[468190] |
NPT91 | Cell Line | KB | Homo sapiens | IC50 | = | 9610.0 | nM | PMID[468191] |
NPT639 | Cell Line | NCI-H187 | Homo sapiens | IC50 | = | 9770.0 | nM | PMID[468191] |
NPT537 | Individual Protein | Ras-related protein Rab-9A | Homo sapiens | Potency | = | 1258.9 | nM | PMID[468194] |
NPT538 | Individual Protein | Niemann-Pick C1 protein | Homo sapiens | Potency | = | 1258.9 | nM | PMID[468194] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 259.3 | nM | PMID[468194] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 517.1 | nM | PMID[468194] |
NPT5 | Individual Protein | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Homo sapiens | Potency | n.a. | 4466.8 | nM | PMID[468194] |
NPT64 | Individual Protein | ATPase family AAA domain-containing protein 5 | Homo sapiens | Potency | n.a. | 1122.0 | nM | PMID[468194] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 600.0 | nM | PMID[468195] |
NPT135 | Individual Protein | Chromobox protein homolog 1 | Homo sapiens | Potency | n.a. | 70794.6 | nM | PMID[468194] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | IC50 | < | 50.0 | nM | PMID[468194] |
NPT65 | Cell Line | HepG2 | Homo sapiens | Potency | n.a. | 707.9 | nM | PMID[468194] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | CC50 | n.a. | 1450.0 | nM | PMID[468194] |
NPT154 | Individual Protein | Mothers against decapentaplegic homolog 3 | Homo sapiens | Potency | n.a. | 11220.2 | nM | PMID[468194] |
NPT367 | Cell Line | MDA-N | Homo sapiens | GI50 | n.a. | 168.27 | nM | PMID[468197] |
NPT368 | Cell Line | SN12C | Homo sapiens | GI50 | n.a. | 34.91 | nM | PMID[468197] |
NPT369 | Cell Line | ACHN | Homo sapiens | GI50 | n.a. | 12.47 | nM | PMID[468197] |
NPT370 | Cell Line | NCI-H23 | Homo sapiens | GI50 | n.a. | 33.81 | nM | PMID[468197] |
NPT371 | Cell Line | UO-31 | Homo sapiens | GI50 | n.a. | 116.95 | nM | PMID[468197] |
NPT116 | Cell Line | HL-60 | Homo sapiens | GI50 | n.a. | 52.36 | nM | PMID[468197] |
NPT372 | Cell Line | HOP-92 | Homo sapiens | GI50 | n.a. | 188.36 | nM | PMID[468197] |
NPT374 | Cell Line | SF-539 | Homo sapiens | GI50 | n.a. | 35.65 | nM | PMID[468197] |
NPT90 | Cell Line | DU-145 | Homo sapiens | GI50 | n.a. | 39.99 | nM | PMID[468197] |
NPT373 | Cell Line | SK-MEL-5 | Homo sapiens | GI50 | n.a. | 44.67 | nM | PMID[468197] |
NPT375 | Cell Line | Malme-3M | Homo sapiens | GI50 | n.a. | 61.52 | nM | PMID[468197] |
NPT376 | Cell Line | A498 | Homo sapiens | GI50 | n.a. | 125.31 | nM | PMID[468197] |
NPT111 | Cell Line | K562 | Homo sapiens | GI50 | n.a. | 53.58 | nM | PMID[468197] |
NPT112 | Cell Line | MOLT-4 | Homo sapiens | GI50 | n.a. | 10.0 | nM | PMID[468197] |
NPT377 | Cell Line | OVCAR-3 | Homo sapiens | GI50 | n.a. | 36.73 | nM | PMID[468197] |
NPT378 | Cell Line | NCI/ADR-RES | Homo sapiens | GI50 | n.a. | 114.82 | nM | PMID[468197] |
NPT379 | Cell Line | HOP-62 | Homo sapiens | GI50 | n.a. | 39.99 | nM | PMID[468197] |
NPT380 | Cell Line | U-251 | Homo sapiens | GI50 | n.a. | 199.07 | nM | PMID[468197] |
NPT381 | Cell Line | OVCAR-8 | Homo sapiens | GI50 | n.a. | 147.23 | nM | PMID[468197] |
NPT382 | Cell Line | OVCAR-5 | Homo sapiens | GI50 | n.a. | 590.2 | nM | PMID[468197] |
NPT82 | Cell Line | MDA-MB-231 | Homo sapiens | GI50 | n.a. | 774.46 | nM | PMID[468197] |
NPT383 | Cell Line | SNB-19 | Homo sapiens | GI50 | n.a. | 851.14 | nM | PMID[468197] |
NPT385 | Cell Line | SR | Homo sapiens | GI50 | n.a. | 53.09 | nM | PMID[468197] |
NPT384 | Cell Line | TK-10 | Homo sapiens | GI50 | n.a. | 94.41 | nM | PMID[468197] |
NPT323 | Cell Line | SW-620 | Homo sapiens | GI50 | n.a. | 118.3 | nM | PMID[468197] |
NPT455 | Cell Line | NCI-H522 | Homo sapiens | GI50 | n.a. | 10.0 | nM | PMID[468197] |
NPT386 | Cell Line | KM12 | Homo sapiens | GI50 | n.a. | 712.85 | nM | PMID[468197] |
NPT387 | Cell Line | M14 | Homo sapiens | GI50 | n.a. | 225.94 | nM | PMID[468197] |
NPT388 | Cell Line | NCI-H322M | Homo sapiens | GI50 | n.a. | 169.04 | nM | PMID[468197] |
NPT389 | Cell Line | RPMI-8226 | Homo sapiens | GI50 | n.a. | 75.68 | nM | PMID[468197] |
NPT456 | Cell Line | OVCAR-4 | Homo sapiens | GI50 | n.a. | 66.22 | nM | PMID[468197] |
NPT390 | Cell Line | LOX IMVI | Homo sapiens | GI50 | n.a. | 54.7 | nM | PMID[468197] |
NPT457 | Cell Line | BT-549 | Homo sapiens | GI50 | n.a. | 37.24 | nM | PMID[468197] |
NPT147 | Cell Line | SK-MEL-2 | Homo sapiens | GI50 | n.a. | 320.63 | nM | PMID[468197] |
NPT391 | Cell Line | HCC 2998 | Homo sapiens | GI50 | n.a. | 234.96 | nM | PMID[468197] |
NPT81 | Cell Line | A549 | Homo sapiens | GI50 | n.a. | 18.32 | nM | PMID[468197] |
NPT392 | Cell Line | SNB-75 | Homo sapiens | GI50 | n.a. | 299.23 | nM | PMID[468197] |
NPT393 | Cell Line | HCT-116 | Homo sapiens | GI50 | n.a. | 25.12 | nM | PMID[468197] |
NPT148 | Cell Line | HCT-15 | Homo sapiens | GI50 | n.a. | 101.39 | nM | PMID[468197] |
NPT395 | Cell Line | SF-268 | Homo sapiens | GI50 | n.a. | 36.73 | nM | PMID[468197] |
NPT394 | Cell Line | EKVX | Homo sapiens | GI50 | n.a. | 87.3 | nM | PMID[468197] |
NPT306 | Cell Line | PC-3 | Homo sapiens | GI50 | n.a. | 148.94 | nM | PMID[468197] |
NPT146 | Cell Line | SK-OV-3 | Homo sapiens | GI50 | n.a. | 110.66 | nM | PMID[468197] |
NPT397 | Cell Line | NCI-H460 | Homo sapiens | GI50 | n.a. | 16.79 | nM | PMID[468197] |
NPT396 | Cell Line | T47D | Homo sapiens | GI50 | n.a. | 291.74 | nM | PMID[468197] |
NPT398 | Cell Line | UACC-62 | Homo sapiens | GI50 | n.a. | 359.75 | nM | PMID[468197] |
NPT400 | Cell Line | MDA-MB-435 | Homo sapiens | GI50 | n.a. | 217.27 | nM | PMID[468197] |
NPT308 | Cell Line | CAKI-1 | Homo sapiens | GI50 | n.a. | 35.73 | nM | PMID[468197] |
NPT458 | Cell Line | IGROV-1 | Homo sapiens | GI50 | n.a. | 66.83 | nM | PMID[468197] |
NPT399 | Cell Line | SF-295 | Homo sapiens | GI50 | n.a. | 47.32 | nM | PMID[468197] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | GI50 | n.a. | 67.3 | nM | PMID[468197] |
NPT401 | Cell Line | 786-0 | Homo sapiens | GI50 | n.a. | 44.67 | nM | PMID[468197] |
NPT403 | Cell Line | UACC-257 | Homo sapiens | GI50 | n.a. | 303.39 | nM | PMID[468197] |
NPT404 | Cell Line | CCRF-CEM | Homo sapiens | GI50 | n.a. | 29.72 | nM | PMID[468197] |
NPT405 | Cell Line | NCI-H226 | Homo sapiens | GI50 | n.a. | 1273.5 | nM | PMID[468197] |
NPT139 | Cell Line | HT-29 | Homo sapiens | GI50 | n.a. | 208.93 | nM | PMID[468197] |
NPT170 | Cell Line | SK-MEL-28 | Homo sapiens | GI50 | n.a. | 568.85 | nM | PMID[468197] |
NPT407 | Cell Line | COLO 205 | Homo sapiens | GI50 | n.a. | 439.54 | nM | PMID[468197] |
NPT210 | Individual Protein | Thyroid stimulating hormone receptor | Homo sapiens | Potency | n.a. | 477.5 | nM | PMID[468194] |
NPT406 | Cell Line | RXF 393 | Homo sapiens | GI50 | n.a. | 14.45 | nM | PMID[468197] |
NPT83 | Cell Line | MCF7 | Homo sapiens | IC50 | = | 9100.0 | nM | PMID[468198] |
NPT396 | Cell Line | T47D | Homo sapiens | IC50 | = | 2530.0 | nM | PMID[468198] |
NPT134 | Cell Line | SK-BR-3 | Homo sapiens | IC50 | = | 4420.0 | nM | PMID[468198] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | IC50 | = | 1022.0 | nM | PMID[468198] |
NPT402 | Cell Line | Hs-578T | Homo sapiens | IC50 | = | 92300.0 | nM | PMID[468198] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 163.6 | nM | PMID[468194] |
NPT10 | Individual Protein | Geminin | Homo sapiens | Potency | n.a. | 6513.1 | nM | PMID[468194] |
NPT101 | Individual Protein | Glucagon-like peptide 1 receptor | Homo sapiens | Potency | n.a. | 501.2 | nM | PMID[468194] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 11582.1 | nM | PMID[468194] |
NPT50 | Individual Protein | Tyrosyl-DNA phosphodiesterase 1 | Homo sapiens | Potency | n.a. | 29092.9 | nM | PMID[468194] |
NPT1283 | Individual Protein | Paired box protein Pax-8 | Homo sapiens | AC50 | = | 1380.0 | nM | PMID[468194] |
NPT152 | Individual Protein | Nuclear factor erythroid 2-related factor 2 | Homo sapiens | Potency | n.a. | 206.0 | nM | PMID[468194] |
NPT189 | Cell Line | Vero | Chlorocebus aethiops | CC50 | = | 27540.0 | nM | PMID[468207] |
NPT81 | Cell Line | A549 | Homo sapiens | IC50 | = | 1680.0 | nM | PMID[468207] |
NPT180 | Cell Line | HCT-8 | Homo sapiens | IC50 | = | 2480.0 | nM | PMID[468207] |
NPT858 | Cell Line | LNCaP | Homo sapiens | IC50 | = | 3700.0 | nM | PMID[468207] |
NPT306 | Cell Line | PC-3 | Homo sapiens | IC50 | = | 2410.0 | nM | PMID[468207] |
NPT397 | Cell Line | NCI-H460 | Homo sapiens | IC50 | = | 920.0 | nM | PMID[468207] |
NPT171 | Cell Line | MRC5 | Homo sapiens | IC50 | = | 1160.0 | nM | PMID[468207] |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 500.0 | nM | PMID[468166] |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 63.0 | nM | PMID[468167] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Increase (Emax) | = | 200.0 | % | PMID[468167] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Emax | = | 3.0 | uM | PMID[468167] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | EC50 | = | 570.0 | nM | PMID[468167] |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 250.0 | nM | PMID[468168] |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 1800.0 | n.a. | PMID[468169] | |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 16.0 | n.a. | PMID[468169] | |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 14.0 | n.a. | PMID[468169] | |
NPT897 | Others | Monoclonal antibody (mAb) | Relative Ki | = | 2.0 | n.a. | PMID[468169] | |
NPT897 | Others | Monoclonal antibody (mAb) | Ki | = | 1000.0 | nM | PMID[468169] | |
NPT897 | Others | Monoclonal antibody (mAb) | Ki | = | 880.0 | nM | PMID[468169] | |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 4900.0 | n.a. | PMID[468170] | |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 4.1 | n.a. | PMID[468170] | |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 6.7 | n.a. | PMID[468170] | |
NPT897 | Others | Monoclonal antibody (mAb) | IC50 ratio | = | 3.6 | n.a. | PMID[468170] | |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Dose | = | 0.38 | uM | PMID[468171] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Dose | = | 0.64 | uM | PMID[468171] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Dose | = | 2.5 | uM | PMID[468171] |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 8.0 | nM | PMID[468172] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Emax | = | 200.0 | % | PMID[468173] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Emax | = | 3.0 | uM | PMID[468173] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | EC50 | = | 600.0 | nM | PMID[468173] |
NPT2 | Others | Unspecified | Activity | = | 10.0 | uM | PMID[468173] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | Activity | = | 60.0 | % | PMID[468173] |
NPT2 | Others | Unspecified | K50 | = | 1.2 | M | PMID[468174] | |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 120.0 | nM | PMID[468175] |
NPT2 | Others | Unspecified | Emax | = | 200.0 | % | PMID[468176] | |
NPT2 | Others | Unspecified | Emax | = | 3.0 | uM | PMID[468176] | |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | EC50 | = | 570.0 | nM | PMID[468176] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Delta F75 | = | 0.0000011 | M l-1 | PMID[468177] |
NPT27 | Others | Unspecified | T1/2 | = | 0.05 | hr | PMID[468177] | |
NPT2 | Others | Unspecified | Relative potency | = | 1.0 | n.a. | PMID[468177] | |
NPT2 | Others | Unspecified | IC50 | = | 117.0 | nM | PMID[468178] | |
NPT2 | Others | Unspecified | IC50 | = | 63.1 | nM | PMID[468179] | |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Relative ionotropic activity | = | 1.0 | n.a. | PMID[468181] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | Relative ionotropic activity | = | 1.2 | n.a. | PMID[468182] |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 63.0 | nM | PMID[468183] |
NPT938 | Organism | Cavia porcellus | Cavia porcellus | EC50 | = | 57.0 | nM | PMID[468183] |
NPT2 | Others | Unspecified | IC50 | = | 0.00087 | ug.mL-1 | PMID[468184] | |
NPT2 | Others | Unspecified | IC50 | = | 0.0092 | ug.mL-1 | PMID[468184] | |
NPT2890 | Protein Complex | Sodium/potassium-transporting ATPase | Homo sapiens | IC50 | = | 20.0 | nM | PMID[468185] |
NPT27 | Others | Unspecified | IC50 | = | 11800000.0 | nM | PMID[468186] | |
NPT2 | Others | Unspecified | Activity | = | 86.0 | % | PMID[468186] | |
NPT2 | Others | Unspecified | Activity | = | 74.0 | % | PMID[468186] | |
NPT2 | Others | Unspecified | Activity | = | 66.0 | % | PMID[468186] | |
NPT2 | Others | Unspecified | Ratio IC50 | = | 23000.0 | n.a. | PMID[468187] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | IC50 | = | 8950.0 | nM | PMID[468191] |
NPT2 | Others | Unspecified | Potency | n.a. | 231.1 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | AC50 | = | 467.3 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 2059.6 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | IC50 | < | 160.0 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | IC50 | > | 80000.0 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | IC50 | = | 3530.0 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | IC50 | = | 670.0 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | Kapp | = | 0.52 | uM | PMID[468195] | |
NPT2 | Others | Unspecified | AC50 | = | 233.9 | nM | PMID[468194] | |
NPT7 | Individual Protein | Thioredoxin reductase 1, cytoplasmic | Rattus norvegicus | Potency | n.a. | 89125.1 | nM | PMID[468194] |
NPT2 | Others | Unspecified | Potency | n.a. | 199.5 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 794.3 | nM | PMID[468194] | |
NPT902 | Individual Protein | UDP-glucuronosyltransferase 1A4 | Homo sapiens | Activity | = | 0.0 | pm/min/mg | PMID[468196] |
NPT27 | Others | Unspecified | IC50 | = | 150.0 | nM | PMID[468198] | |
NPT27 | Others | Unspecified | IC50 | = | 49800.0 | nM | PMID[468198] | |
NPT2 | Others | Unspecified | Potency | n.a. | 631.0 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 1995.3 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | AbsAC35 | = | 0.395 | uM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 259.3 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | AbsAC40 | = | 5.74 | uM | PMID[468194] | |
NPT861 | Individual Protein | Isocitrate dehydrogenase [NADP] cytoplasmic | Homo sapiens | Potency | n.a. | 517.4 | nM | PMID[468194] |
NPT2 | Others | Unspecified | Max_Activity | = | 26.0 | uM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 35481.3 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | AbsAC35_uM | = | 0.62 | uM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 1122.0 | nM | PMID[468194] | |
NPT2 | Others | Unspecified | Potency | n.a. | 366.3 | nM | PMID[468194] | |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | AbsAC35_uM | = | 2.6 | uM | PMID[468194] |
NPT20529 | NON-MOLECULAR | NON-PROTEIN TARGET | n.a. | AbsAC35_uM | = | 0.629 | uM | PMID[468194] |
NPT2 | Others | Unspecified | ID50 | = | 0.096 | umol | PMID[468199] | |
NPT2 | Others | Unspecified | ID50 | = | 0.035 | umol | PMID[468199] | |
NPT2 | Others | Unspecified | IC50 | = | 350.0 | nM | PMID[468200] | |
NPT2 | Others | Unspecified | Inhibition | = | 60.0 | % | PMID[468201] | |
NPT2 | Others | Unspecified | Inhibition | = | 0.0 | % | PMID[468201] | |
NPT2858 | Tissue | Left atrium | Cavia porcellus | Activity | = | 130.0 | % | PMID[468201] |
NPT2 | Others | Unspecified | IC50 | = | 460.0 | nM | PMID[468202] | |
NPT2 | Others | Unspecified | IC50 | = | 500.0 | nM | PMID[468202] | |
NPT2 | Others | Unspecified | IC50 | = | 1700.0 | nM | PMID[468203] | |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition index | = | 0.2572 | n.a. | PMID[468205] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 60.03 | % | PMID[468206] |
NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | IC50 | = | 1090.0 | nM | PMID[468207] |
NPT2 | Others | Unspecified | Ratio CC50/IC50 | = | 25.27 | n.a. | PMID[468207] | |
NPT190 | Organism | Human herpesvirus 1 | Human herpesvirus 1 | IC50 | = | 1020.0 | nM | PMID[468207] |
NPT2 | Others | Unspecified | Ratio CC50/IC50 | = | 27.0 | n.a. | PMID[468207] | |
NPT1141 | Organism | Human herpesvirus 2 | Human herpesvirus 2 | IC50 | = | 3230.0 | nM | PMID[468207] |
NPT2 | Others | Unspecified | Ratio CC50/IC50 | = | 8.53 | n.a. | PMID[468207] | |
NPT2 | Others | Unspecified | IC50 | = | 1470.0 | nM | PMID[468207] | |
NPT20556 | SINGLE PROTEIN | Replicase polyprotein 1ab | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | 2.594 | % | PMID[468208] |
NPT20555 | ORGANISM | SARS-CoV-2 | Severe acute respiratory syndrome coronavirus 2 | Inhibition | = | -0.17 | % | PMID[468209] |
☑ 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 NPC295110 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 | NPC268829 |
1.0 | High Similarity | NPC25177 |
1.0 | High Similarity | NPC222875 |
1.0 | High Similarity | NPC247701 |
0.9789 | High Similarity | NPC196471 |
0.9789 | High Similarity | NPC160583 |
0.9789 | High Similarity | NPC10232 |
0.9789 | High Similarity | NPC189588 |
0.9789 | High Similarity | NPC187302 |
0.9789 | High Similarity | NPC97487 |
0.9588 | High Similarity | NPC220217 |
0.9588 | High Similarity | NPC186668 |
0.9588 | High Similarity | NPC119855 |
0.9583 | High Similarity | NPC472821 |
0.93 | High Similarity | NPC475030 |
0.9263 | High Similarity | NPC231751 |
0.9072 | High Similarity | NPC251680 |
0.9 | High Similarity | NPC472818 |
0.8947 | High Similarity | NPC201725 |
0.8947 | High Similarity | NPC105490 |
0.8911 | High Similarity | NPC472820 |
0.89 | High Similarity | NPC472819 |
0.8878 | High Similarity | NPC472826 |
0.8866 | High Similarity | NPC51499 |
0.8857 | High Similarity | NPC69576 |
0.8857 | High Similarity | NPC31354 |
0.8857 | High Similarity | NPC471633 |
0.8857 | High Similarity | NPC84949 |
0.8842 | High Similarity | NPC7349 |
0.8835 | High Similarity | NPC103491 |
0.88 | High Similarity | NPC112009 |
0.8776 | High Similarity | NPC218107 |
0.8776 | High Similarity | NPC325229 |
0.8776 | High Similarity | NPC275086 |
0.8774 | High Similarity | NPC5311 |
0.8774 | High Similarity | NPC196931 |
0.8774 | High Similarity | NPC469794 |
0.8774 | High Similarity | NPC310341 |
0.8774 | High Similarity | NPC99620 |
0.8774 | High Similarity | NPC193382 |
0.8774 | High Similarity | NPC72772 |
0.8774 | High Similarity | NPC199428 |
0.8737 | High Similarity | NPC234335 |
0.8713 | High Similarity | NPC200861 |
0.8692 | High Similarity | NPC93883 |
0.8692 | High Similarity | NPC99728 |
0.8692 | High Similarity | NPC50305 |
0.8692 | High Similarity | NPC471353 |
0.8692 | High Similarity | NPC471351 |
0.8692 | High Similarity | NPC152615 |
0.8692 | High Similarity | NPC157376 |
0.8692 | High Similarity | NPC471355 |
0.8692 | High Similarity | NPC471354 |
0.8692 | High Similarity | NPC473852 |
0.8692 | High Similarity | NPC244402 |
0.8692 | High Similarity | NPC243196 |
0.8692 | High Similarity | NPC309034 |
0.8692 | High Similarity | NPC87250 |
0.8692 | High Similarity | NPC142066 |
0.8692 | High Similarity | NPC196429 |
0.8692 | High Similarity | NPC27507 |
0.8692 | High Similarity | NPC84987 |
0.8692 | High Similarity | NPC290693 |
0.8692 | High Similarity | NPC34390 |
0.8692 | High Similarity | NPC158344 |
0.8692 | High Similarity | NPC474418 |
0.8692 | High Similarity | NPC77319 |
0.8687 | High Similarity | NPC201406 |
0.866 | High Similarity | NPC276110 |
0.8654 | High Similarity | NPC179642 |
0.8641 | High Similarity | NPC137462 |
0.8641 | High Similarity | NPC304276 |
0.8632 | High Similarity | NPC302280 |
0.8614 | High Similarity | NPC180204 |
0.8614 | High Similarity | NPC171014 |
0.8614 | High Similarity | NPC45897 |
0.8611 | High Similarity | NPC83287 |
0.86 | High Similarity | NPC11974 |
0.8585 | High Similarity | NPC171126 |
0.8571 | High Similarity | NPC304899 |
0.8571 | High Similarity | NPC253115 |
0.8544 | High Similarity | NPC43063 |
0.8544 | High Similarity | NPC475781 |
0.8544 | High Similarity | NPC79298 |
0.8542 | High Similarity | NPC130840 |
0.8542 | High Similarity | NPC329842 |
0.8532 | High Similarity | NPC236973 |
0.8532 | High Similarity | NPC469756 |
0.8532 | High Similarity | NPC29639 |
0.8532 | High Similarity | NPC32177 |
0.8532 | High Similarity | NPC292467 |
0.8532 | High Similarity | NPC55532 |
0.8532 | High Similarity | NPC470897 |
0.8532 | High Similarity | NPC44899 |
0.8532 | High Similarity | NPC5883 |
0.8532 | High Similarity | NPC304260 |
0.8532 | High Similarity | NPC329905 |
0.8532 | High Similarity | NPC30483 |
0.8529 | High Similarity | NPC472822 |
0.8519 | High Similarity | NPC203862 |
0.85 | High Similarity | NPC324841 |
0.8495 | Intermediate Similarity | NPC474013 |
0.8491 | Intermediate Similarity | NPC44537 |
0.8491 | Intermediate Similarity | NPC470063 |
0.8476 | Intermediate Similarity | NPC12795 |
0.8469 | Intermediate Similarity | NPC329435 |
0.8462 | Intermediate Similarity | NPC88701 |
0.8455 | Intermediate Similarity | NPC475556 |
0.8455 | Intermediate Similarity | NPC475136 |
0.8455 | Intermediate Similarity | NPC72260 |
0.8455 | Intermediate Similarity | NPC474466 |
0.8455 | Intermediate Similarity | NPC475629 |
0.8447 | Intermediate Similarity | NPC295843 |
0.8438 | Intermediate Similarity | NPC78973 |
0.8431 | Intermediate Similarity | NPC36688 |
0.8431 | Intermediate Similarity | NPC281378 |
0.8431 | Intermediate Similarity | NPC473523 |
0.8416 | Intermediate Similarity | NPC471412 |
0.8416 | Intermediate Similarity | NPC475617 |
0.8404 | Intermediate Similarity | NPC131813 |
0.84 | Intermediate Similarity | NPC278673 |
0.84 | Intermediate Similarity | NPC181147 |
0.8396 | Intermediate Similarity | NPC183603 |
0.8384 | Intermediate Similarity | NPC276103 |
0.8384 | Intermediate Similarity | NPC54248 |
0.8381 | Intermediate Similarity | NPC75389 |
0.8378 | Intermediate Similarity | NPC475219 |
0.8378 | Intermediate Similarity | NPC120390 |
0.8378 | Intermediate Similarity | NPC314535 |
0.8378 | Intermediate Similarity | NPC475590 |
0.8378 | Intermediate Similarity | NPC475419 |
0.8378 | Intermediate Similarity | NPC474908 |
0.8378 | Intermediate Similarity | NPC40749 |
0.8378 | Intermediate Similarity | NPC173555 |
0.8378 | Intermediate Similarity | NPC231518 |
0.8367 | Intermediate Similarity | NPC3359 |
0.8367 | Intermediate Similarity | NPC119562 |
0.8367 | Intermediate Similarity | NPC279410 |
0.8367 | Intermediate Similarity | NPC474922 |
0.8365 | Intermediate Similarity | NPC471205 |
0.835 | Intermediate Similarity | NPC473543 |
0.8333 | Intermediate Similarity | NPC475038 |
0.8333 | Intermediate Similarity | NPC475344 |
0.8333 | Intermediate Similarity | NPC109195 |
0.8333 | Intermediate Similarity | NPC476471 |
0.8333 | Intermediate Similarity | NPC22388 |
0.8333 | Intermediate Similarity | NPC473647 |
0.8317 | Intermediate Similarity | NPC471413 |
0.8317 | Intermediate Similarity | NPC208358 |
0.8317 | Intermediate Similarity | NPC38855 |
0.8304 | Intermediate Similarity | NPC264336 |
0.8304 | Intermediate Similarity | NPC474423 |
0.8304 | Intermediate Similarity | NPC74259 |
0.8304 | Intermediate Similarity | NPC115349 |
0.8304 | Intermediate Similarity | NPC193893 |
0.83 | Intermediate Similarity | NPC475032 |
0.83 | Intermediate Similarity | NPC210337 |
0.83 | Intermediate Similarity | NPC475033 |
0.8288 | Intermediate Similarity | NPC257610 |
0.8286 | Intermediate Similarity | NPC275060 |
0.8283 | Intermediate Similarity | NPC279974 |
0.8273 | Intermediate Similarity | NPC16701 |
0.8273 | Intermediate Similarity | NPC218093 |
0.8269 | Intermediate Similarity | NPC51719 |
0.8265 | Intermediate Similarity | NPC38232 |
0.8265 | Intermediate Similarity | NPC476304 |
0.8252 | Intermediate Similarity | NPC120009 |
0.8252 | Intermediate Similarity | NPC85742 |
0.8252 | Intermediate Similarity | NPC474124 |
0.8252 | Intermediate Similarity | NPC297617 |
0.8247 | Intermediate Similarity | NPC219937 |
0.8247 | Intermediate Similarity | NPC194485 |
0.8247 | Intermediate Similarity | NPC53890 |
0.8247 | Intermediate Similarity | NPC295668 |
0.8247 | Intermediate Similarity | NPC123252 |
0.8241 | Intermediate Similarity | NPC154815 |
0.8235 | Intermediate Similarity | NPC155974 |
0.823 | Intermediate Similarity | NPC308262 |
0.823 | Intermediate Similarity | NPC27363 |
0.823 | Intermediate Similarity | NPC117445 |
0.823 | Intermediate Similarity | NPC208193 |
0.8229 | Intermediate Similarity | NPC106332 |
0.8229 | Intermediate Similarity | NPC160304 |
0.8224 | Intermediate Similarity | NPC470076 |
0.8218 | Intermediate Similarity | NPC119036 |
0.8211 | Intermediate Similarity | NPC471219 |
0.8211 | Intermediate Similarity | NPC474970 |
0.82 | Intermediate Similarity | NPC88009 |
0.82 | Intermediate Similarity | NPC194132 |
0.8198 | Intermediate Similarity | NPC278681 |
0.8198 | Intermediate Similarity | NPC291820 |
0.8198 | Intermediate Similarity | NPC35171 |
0.8198 | Intermediate Similarity | NPC213761 |
0.8198 | Intermediate Similarity | NPC81222 |
0.8198 | Intermediate Similarity | NPC153085 |
0.8198 | Intermediate Similarity | NPC268326 |
0.8191 | Intermediate Similarity | NPC32223 |
0.8191 | Intermediate Similarity | NPC299963 |
0.819 | Intermediate Similarity | NPC475074 |
0.8182 | Intermediate Similarity | NPC140277 |
Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.
●  The left chart: Distribution of similarity level between NPC295110 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 |
---|---|---|---|
0.9167 | High Similarity | NPD7638 | Approved |
0.9072 | High Similarity | NPD7640 | Approved |
0.9072 | High Similarity | NPD7639 | Approved |
0.8611 | High Similarity | NPD7328 | Approved |
0.8611 | High Similarity | NPD7327 | Approved |
0.8532 | High Similarity | NPD7516 | Approved |
0.8455 | Intermediate Similarity | NPD8377 | Approved |
0.8455 | Intermediate Similarity | NPD8294 | Approved |
0.8378 | Intermediate Similarity | NPD8379 | Approved |
0.8378 | Intermediate Similarity | NPD8378 | Approved |
0.8378 | Intermediate Similarity | NPD8335 | Approved |
0.8378 | Intermediate Similarity | NPD8380 | Approved |
0.8378 | Intermediate Similarity | NPD8033 | Approved |
0.8378 | Intermediate Similarity | NPD8296 | Approved |
0.8333 | Intermediate Similarity | NPD7632 | Discontinued |
0.8087 | Intermediate Similarity | NPD7507 | Approved |
0.7959 | Intermediate Similarity | NPD6051 | Approved |
0.7881 | Intermediate Similarity | NPD7319 | Approved |
0.7778 | Intermediate Similarity | NPD7320 | Approved |
0.7766 | Intermediate Similarity | NPD7525 | Registered |
0.7757 | Intermediate Similarity | NPD5739 | Approved |
0.7757 | Intermediate Similarity | NPD7128 | Approved |
0.7757 | Intermediate Similarity | NPD6675 | Approved |
0.7757 | Intermediate Similarity | NPD6402 | Approved |
0.7739 | Intermediate Similarity | NPD7503 | Approved |
0.7615 | Intermediate Similarity | NPD6881 | Approved |
0.7615 | Intermediate Similarity | NPD6899 | Approved |
0.7596 | Intermediate Similarity | NPD6083 | Phase 2 |
0.7596 | Intermediate Similarity | NPD6084 | Phase 2 |
0.7593 | Intermediate Similarity | NPD6008 | Approved |
0.7545 | Intermediate Similarity | NPD6372 | Approved |
0.7545 | Intermediate Similarity | NPD6373 | Approved |
0.7523 | Intermediate Similarity | NPD5701 | Approved |
0.7523 | Intermediate Similarity | NPD5697 | Approved |
0.75 | Intermediate Similarity | NPD6053 | Discontinued |
0.7477 | Intermediate Similarity | NPD6883 | Approved |
0.7477 | Intermediate Similarity | NPD7290 | Approved |
0.7477 | Intermediate Similarity | NPD7102 | Approved |
0.7455 | Intermediate Similarity | NPD6011 | Approved |
0.7434 | Intermediate Similarity | NPD4632 | Approved |
0.7411 | Intermediate Similarity | NPD8130 | Phase 1 |
0.7411 | Intermediate Similarity | NPD6617 | Approved |
0.7411 | Intermediate Similarity | NPD6650 | Approved |
0.7411 | Intermediate Similarity | NPD6401 | Clinical (unspecified phase) |
0.7411 | Intermediate Similarity | NPD6869 | Approved |
0.7411 | Intermediate Similarity | NPD6649 | Approved |
0.7411 | Intermediate Similarity | NPD6847 | Approved |
0.7404 | Intermediate Similarity | NPD6356 | Clinical (unspecified phase) |
0.74 | Intermediate Similarity | NPD4751 | Clinical (unspecified phase) |
0.7391 | Intermediate Similarity | NPD7115 | Discovery |
0.7387 | Intermediate Similarity | NPD6013 | Approved |
0.7387 | Intermediate Similarity | NPD6012 | Approved |
0.7387 | Intermediate Similarity | NPD6014 | Approved |
0.7387 | Intermediate Similarity | NPD4061 | Clinical (unspecified phase) |
0.7379 | Intermediate Similarity | NPD4202 | Approved |
0.7358 | Intermediate Similarity | NPD4225 | Approved |
0.7345 | Intermediate Similarity | NPD6882 | Approved |
0.7345 | Intermediate Similarity | NPD8297 | Approved |
0.7327 | Intermediate Similarity | NPD6903 | Approved |
0.7327 | Intermediate Similarity | NPD7513 | Clinical (unspecified phase) |
0.7308 | Intermediate Similarity | NPD7748 | Approved |
0.73 | Intermediate Similarity | NPD6684 | Approved |
0.73 | Intermediate Similarity | NPD7146 | Approved |
0.73 | Intermediate Similarity | NPD7334 | Approved |
0.73 | Intermediate Similarity | NPD6409 | Approved |
0.73 | Intermediate Similarity | NPD7521 | Approved |
0.73 | Intermediate Similarity | NPD5330 | Approved |
0.7297 | Intermediate Similarity | NPD6686 | Approved |
0.7282 | Intermediate Similarity | NPD7515 | Phase 2 |
0.7282 | Intermediate Similarity | NPD5693 | Phase 1 |
0.7264 | Intermediate Similarity | NPD4755 | Approved |
0.7255 | Intermediate Similarity | NPD5328 | Approved |
0.725 | Intermediate Similarity | NPD7492 | Approved |
0.7241 | Intermediate Similarity | NPD6009 | Approved |
0.7238 | Intermediate Similarity | NPD5695 | Phase 3 |
0.7213 | Intermediate Similarity | NPD7736 | Approved |
0.7212 | Intermediate Similarity | NPD6399 | Phase 3 |
0.7203 | Intermediate Similarity | NPD6054 | Approved |
0.7203 | Intermediate Similarity | NPD6059 | Approved |
0.7203 | Intermediate Similarity | NPD6319 | Approved |
0.72 | Intermediate Similarity | NPD7520 | Clinical (unspecified phase) |
0.7196 | Intermediate Similarity | NPD5696 | Approved |
0.719 | Intermediate Similarity | NPD6616 | Approved |
0.7172 | Intermediate Similarity | NPD6695 | Phase 3 |
0.7168 | Intermediate Similarity | NPD5955 | Clinical (unspecified phase) |
0.7167 | Intermediate Similarity | NPD7604 | Phase 2 |
0.7158 | Intermediate Similarity | NPD3701 | Clinical (unspecified phase) |
0.7156 | Intermediate Similarity | NPD5211 | Phase 2 |
0.7143 | Intermediate Similarity | NPD5983 | Phase 2 |
0.7131 | Intermediate Similarity | NPD8293 | Discontinued |
0.7131 | Intermediate Similarity | NPD7078 | Approved |
0.713 | Intermediate Similarity | NPD5286 | Approved |
0.713 | Intermediate Similarity | NPD4696 | Approved |
0.713 | Intermediate Similarity | NPD4700 | Approved |
0.713 | Intermediate Similarity | NPD5285 | Approved |
0.7129 | Intermediate Similarity | NPD3618 | Phase 1 |
0.7115 | Intermediate Similarity | NPD6079 | Approved |
0.7115 | Intermediate Similarity | NPD7637 | Suspended |
0.7115 | Intermediate Similarity | NPD8035 | Phase 2 |
0.7115 | Intermediate Similarity | NPD8034 | Phase 2 |
0.7113 | Intermediate Similarity | NPD4195 | Approved |
0.7103 | Intermediate Similarity | NPD7902 | Approved |
0.71 | Intermediate Similarity | NPD3665 | Phase 1 |
0.71 | Intermediate Similarity | NPD3133 | Approved |
0.71 | Intermediate Similarity | NPD3666 | Approved |
0.71 | Intermediate Similarity | NPD7338 | Clinical (unspecified phase) |
0.7087 | Intermediate Similarity | NPD6904 | Approved |
0.7087 | Intermediate Similarity | NPD6080 | Approved |
0.7087 | Intermediate Similarity | NPD6673 | Approved |
0.7087 | Intermediate Similarity | NPD4753 | Phase 2 |
0.7083 | Intermediate Similarity | NPD6370 | Approved |
0.7071 | Intermediate Similarity | NPD4752 | Clinical (unspecified phase) |
0.7064 | Intermediate Similarity | NPD5344 | Discontinued |
0.7064 | Intermediate Similarity | NPD5223 | Approved |
0.7054 | Intermediate Similarity | NPD6412 | Phase 2 |
0.7053 | Intermediate Similarity | NPD7339 | Approved |
0.7053 | Intermediate Similarity | NPD6942 | Approved |
0.7049 | Intermediate Similarity | NPD6336 | Discontinued |
0.7034 | Intermediate Similarity | NPD6335 | Approved |
0.703 | Intermediate Similarity | NPD6082 | Clinical (unspecified phase) |
0.7027 | Intermediate Similarity | NPD5141 | Approved |
0.7009 | Intermediate Similarity | NPD6274 | Approved |
0.7 | Intermediate Similarity | NPD6015 | Approved |
0.7 | Intermediate Similarity | NPD4633 | Approved |
0.7 | Intermediate Similarity | NPD6016 | Approved |
0.7 | Intermediate Similarity | NPD5226 | Approved |
0.7 | Intermediate Similarity | NPD5225 | Approved |
0.7 | Intermediate Similarity | NPD5224 | Approved |
0.699 | Remote Similarity | NPD6672 | Approved |
0.699 | Remote Similarity | NPD5737 | Approved |
0.6983 | Remote Similarity | NPD8133 | Approved |
0.6981 | Remote Similarity | NPD6001 | Approved |
0.6975 | Remote Similarity | NPD7100 | Approved |
0.6975 | Remote Similarity | NPD7101 | Approved |
0.6949 | Remote Similarity | NPD6317 | Approved |
0.6942 | Remote Similarity | NPD5988 | Approved |
0.694 | Remote Similarity | NPD7625 | Phase 1 |
0.6939 | Remote Similarity | NPD7645 | Phase 2 |
0.6937 | Remote Similarity | NPD4754 | Approved |
0.6937 | Remote Similarity | NPD5175 | Approved |
0.6937 | Remote Similarity | NPD5174 | Approved |
0.6931 | Remote Similarity | NPD4786 | Approved |
0.6915 | Remote Similarity | NPD4243 | Approved |
0.6903 | Remote Similarity | NPD5954 | Clinical (unspecified phase) |
0.69 | Remote Similarity | NPD4221 | Approved |
0.69 | Remote Similarity | NPD4223 | Phase 3 |
0.6893 | Remote Similarity | NPD7750 | Discontinued |
0.6893 | Remote Similarity | NPD7524 | Approved |
0.6891 | Remote Similarity | NPD6314 | Approved |
0.6891 | Remote Similarity | NPD6313 | Approved |
0.687 | Remote Similarity | NPD4634 | Approved |
0.6869 | Remote Similarity | NPD6931 | Approved |
0.6869 | Remote Similarity | NPD6930 | Phase 2 |
0.6863 | Remote Similarity | NPD5329 | Approved |
0.686 | Remote Similarity | NPD6908 | Approved |
0.686 | Remote Similarity | NPD6291 | Clinical (unspecified phase) |
0.686 | Remote Similarity | NPD6909 | Approved |
0.6852 | Remote Similarity | NPD5221 | Approved |
0.6852 | Remote Similarity | NPD4697 | Phase 3 |
0.6852 | Remote Similarity | NPD5220 | Clinical (unspecified phase) |
0.6852 | Remote Similarity | NPD5222 | Approved |
0.6837 | Remote Similarity | NPD6114 | Approved |
0.6837 | Remote Similarity | NPD6115 | Approved |
0.6837 | Remote Similarity | NPD6697 | Approved |
0.6837 | Remote Similarity | NPD6118 | Approved |
0.6832 | Remote Similarity | NPD4788 | Approved |
0.6827 | Remote Similarity | NPD5208 | Approved |
0.6822 | Remote Similarity | NPD7901 | Clinical (unspecified phase) |
0.6822 | Remote Similarity | NPD7900 | Approved |
0.6818 | Remote Similarity | NPD6648 | Approved |
0.6814 | Remote Similarity | NPD4768 | Approved |
0.6814 | Remote Similarity | NPD4767 | Approved |
0.68 | Remote Similarity | NPD6033 | Approved |
0.6796 | Remote Similarity | NPD6098 | Approved |
0.6792 | Remote Similarity | NPD5284 | Approved |
0.6792 | Remote Similarity | NPD6050 | Approved |
0.6792 | Remote Similarity | NPD5281 | Approved |
0.6789 | Remote Similarity | NPD5173 | Approved |
0.6771 | Remote Similarity | NPD4784 | Approved |
0.6771 | Remote Similarity | NPD6926 | Approved |
0.6771 | Remote Similarity | NPD4785 | Approved |
0.6771 | Remote Similarity | NPD6924 | Approved |
0.6768 | Remote Similarity | NPD6929 | Approved |
0.6765 | Remote Similarity | NPD6400 | Clinical (unspecified phase) |
0.6765 | Remote Similarity | NPD4197 | Approved |
0.6759 | Remote Similarity | NPD5210 | Approved |
0.6759 | Remote Similarity | NPD4629 | Approved |
0.6748 | Remote Similarity | NPD6067 | Discontinued |
0.6733 | Remote Similarity | NPD3667 | Approved |
0.6723 | Remote Similarity | NPD6868 | Approved |
0.67 | Remote Similarity | NPD4748 | Discontinued |
0.67 | Remote Similarity | NPD6928 | Phase 2 |
0.67 | Remote Similarity | NPD7514 | Phase 3 |
0.6698 | Remote Similarity | NPD5207 | Approved |
0.6698 | Remote Similarity | NPD5692 | Phase 3 |
0.6698 | Remote Similarity | NPD5785 | Approved |
0.6696 | Remote Similarity | NPD4730 | Approved |
0.6696 | Remote Similarity | NPD4729 | Approved |
0.6696 | Remote Similarity | NPD5128 | Approved |
0.6667 | Remote Similarity | NPD5362 | Discontinued |
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.