Structure

Physi-Chem Properties

Molecular Weight:  283
Volume:  225.345
LogP:  -1.47
LogD:  -1.01
LogS:  0.133
# Rotatable Bonds:  4
TPSA:  141.86
# H-Bond Aceptor:  8
# H-Bond Donor:  3
# Rings:  1
# Heavy Atoms:  10

MedChem Properties

QED Drug-Likeness Score:  0.653
Synthetic Accessibility Score:  4.528
Fsp3:  0.286
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  1
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -6.094
MDCK Permeability:  0.001608485
Pgp-inhibitor:  0.001
Pgp-substrate:  0.002
Human Intestinal Absorption (HIA):  0.998
20% Bioavailability (F20%):  0.999
30% Bioavailability (F30%):  0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.208
Plasma Protein Binding (PPB):  33.06%
Volume Distribution (VD):  0.527
Pgp-substrate:  77.19%

ADMET: Metabolism

CYP1A2-inhibitor:  0.001
CYP1A2-substrate:  0.08
CYP2C19-inhibitor:  0.028
CYP2C19-substrate:  0.038
CYP2C9-inhibitor:  0.007
CYP2C9-substrate:  0.936
CYP2D6-inhibitor:  0.017
CYP2D6-substrate:  0.086
CYP3A4-inhibitor:  0.005
CYP3A4-substrate:  0.022

ADMET: Excretion

Clearance (CL):  1.131
Half-life (T1/2):  0.224

ADMET: Toxicity

hERG Blockers:  0.03
Human Hepatotoxicity (H-HT):  0.18
Drug-inuced Liver Injury (DILI):  0.02
AMES Toxicity:  0.012
Rat Oral Acute Toxicity:  0.003
Maximum Recommended Daily Dose:  0.975
Skin Sensitization:  0.633
Carcinogencity:  0.026
Eye Corrosion:  0.215
Eye Irritation:  0.935
Respiratory Toxicity:  0.677

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC315320

Natural Product ID:  NPC315320
Common Name*:   Risedronic Acid
IUPAC Name:   hydroxy-(1-hydroxy-1-phosphono-2-pyridin-1-ium-3-ylethyl)phosphinate
Synonyms:   Actonel; NE-58095; Risedronate; Risedronic Acid
Standard InCHIKey:  IIDJRNMFWXDHID-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C7H11NO7P2/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15)
SMILES:  C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
Synthetic Gene Cluster:   n.a.
ChEMBL Identifier:   CHEMBL923
PubChem CID:   44400168
5245
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0000264] Organic acids and derivatives
      • [CHEMONTID:0000419] Organic phosphonic acids and derivatives
        • [CHEMONTID:0000327] Bisphosphonates

*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.

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO24859 Concha haliotidis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO15987 Plastrum testudinis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO13165 Concha cyclinae n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO25192 Cornu cervi n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO13037 Os draconis n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO9869 Crassostrea gigas Species Ostreidae Eukaryota n.a. n.a. n.a. Database[HerDing]
NPO23812 Concha arcae n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO560 Os corallii n.a. n.a. n.a. n.a. n.a. n.a. Database[HerDing]
NPO1985 Caulis rubi idaei n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO13165 Concha cyclinae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO25192 Cornu cervi n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO24859 Concha haliotidis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO3716 Pulvis cornu cervi n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO19431 Ophicalcitum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO16871 Eriocheir sinensis seu poramon Species Varunidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29636 Rhinoceros sondaicus Species Rhinocerotidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO9869 Crassostrea gigas Species Ostreidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO20831 Rhinoceros sumatrensis Species Rhinocerotidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO29693 Rhinoceros unicornis Species Rhinocerotidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO7937 Os sepiae seu sepiellaezoological name n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO15987 Plastrum testudinis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO357 Calcitum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO328 Plastrum testudinis praparata n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO560 Os corallii n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO9753 Concha margaritifera usta n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO6651 Cornu cervi degelatinatum n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO13037 Os draconis n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO28283 Margarita n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO15173 Concha meretricis seu cyclinae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO23812 Concha arcae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO17349 Colla carapacis et plastri testudinis Species Bombycidae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO14095 Os draconis preparata n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO5962 Concha arcae preparata n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO23462 Coridius Species Dinidoridae Eukaryota n.a. n.a. n.a. Database[TCMID]
NPO22587 Herba serissae n.a. n.a. n.a. n.a. n.a. n.a. Database[TCMID]
NPO20831 Rhinoceros sumatrensis Species Rhinocerotidae Eukaryota n.a. n.a. n.a. Database[TCM_Taiwan]
NPO9869 Crassostrea gigas Species Ostreidae 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].

  NP Quantity Composition/Concentration

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].

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT91 Cell Line KB Homo sapiens LD50 = 249.0 uM PMID[532640]
NPT189 Cell Line Vero Chlorocebus aethiops Infected = 0.0 % PMID[532642]
NPT91 Cell Line KB Homo sapiens LD50 = 249.0 uM PMID[532643]
NPT5931 Individual Protein Farnesyl pyrophosphate synthase Leishmania donovani IC50 = 170.0 nM PMID[532643]
NPT1495 Individual Protein Geranylgeranyl pyrophosphate synthetase Homo sapiens IC50 = 350000.0 nM PMID[532645]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 10.0 nM PMID[532645]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 170.0 nM PMID[532646]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Ki = 16.0 nM PMID[532646]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 169.82 nM PMID[532646]
NPT859 Cell Line HFF Homo sapiens IC50 = 2400.0 nM PMID[532648]
NPT91 Cell Line KB Homo sapiens LD50 = 255.0 uM PMID[532648]
NPT5931 Individual Protein Farnesyl pyrophosphate synthase Leishmania donovani Ki = 17.0 nM PMID[532649]
NPT5932 Individual Protein Vacuolar-type proton translocating pyrophosphatase 1 Trypanosoma brucei IC50 = 656700.0 nM PMID[532650]
NPT91 Cell Line KB Homo sapiens ED50 = 255.0 uM PMID[532650]
NPT5932 Individual Protein Vacuolar-type proton translocating pyrophosphatase 1 Trypanosoma brucei TI = 0.4 n.a. PMID[532650]
NPT5933 Individual Protein Hexokinase Trypanosoma cruzi IC50 >= 300000.0 nM PMID[532651]
NPT5933 Individual Protein Hexokinase Trypanosoma cruzi IC50 = 301995.17 nM PMID[532651]
NPT91 Cell Line KB Homo sapiens LD50 = 822.0 uM PMID[532651]
NPT5931 Individual Protein Farnesyl pyrophosphate synthase Leishmania donovani IC50 = 170.0 nM PMID[532651]
NPT5931 Individual Protein Farnesyl pyrophosphate synthase Leishmania donovani IC50 = 169.82 nM PMID[532651]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 35700.0 nM PMID[532652]
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 43700.0 nM PMID[532652]
NPT395 Cell Line SF-268 Homo sapiens IC50 = 23300.0 nM PMID[532652]
NPT5934 Cell Line 13762 Rattus norvegicus IC50 > 40000.0 nM PMID[532652]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 452.9 nM PMID[532656]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Ki = 82.2 nM PMID[532656]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 5.7 nM PMID[532656]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Ki = 0.36 nM PMID[532656]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 5.7 nM PMID[532657]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Inhibition = 57.0 % PMID[532659]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 300.0 nM PMID[532665]
NPT65 Cell Line HepG2 Homo sapiens TC50 = 13.0 mM PMID[532668]
NPT1495 Individual Protein Geranylgeranyl pyrophosphate synthetase Homo sapiens Ki = 8300000.0 nM PMID[532668]
NPT1495 Individual Protein Geranylgeranyl pyrophosphate synthetase Homo sapiens IC50 = 300000000.0 nM PMID[532668]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 17782.8 nM PMID[532669]
NPT5935 Individual Protein Farnesyl diphosphate synthase Trypanosoma cruzi IC50 = 27.0 nM PMID[532670]
NPT5936 Individual Protein Farnesyl diphosphate synthase Toxoplasma gondii IC50 = 74.0 nM PMID[532670]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 11.0 nM PMID[532673]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Inhibition > 80.0 % PMID[532673]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 860.0 nM PMID[532673]
NPT1495 Individual Protein Geranylgeranyl pyrophosphate synthetase Homo sapiens IC50 > 100000.0 nM PMID[532673]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Ratio IC50 = 78.0 n.a. PMID[532673]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 11.0 nM PMID[532675]
NPT1495 Individual Protein Geranylgeranyl pyrophosphate synthetase Homo sapiens Inhibition < 50.0 % PMID[532675]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 10.0 nM PMID[532676]
NPT5937 Individual Protein 4-hydroxy-3-methylbut-2-enyl diphosphate reductase Aquifex aeolicus (strain VF5) IC50 > 1000000.0 nM PMID[532677]
NPT5935 Individual Protein Farnesyl diphosphate synthase Trypanosoma cruzi IC50 = 27.0 nM PMID[532679]
NPT5936 Individual Protein Farnesyl diphosphate synthase Toxoplasma gondii IC50 = 74.0 nM PMID[532679]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Ratio IC50 <= 2.0 n.a. PMID[532680]
NPT389 Cell Line RPMI-8226 Homo sapiens EC50 = 13000.0 nM PMID[532680]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 5.2 nM PMID[532680]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 11.0 nM PMID[532680]
NPT5936 Individual Protein Farnesyl diphosphate synthase Toxoplasma gondii IC50 = 74.0 nM PMID[532681]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Ratio = 0.004 n.a. PMID[532682]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 6.0 nM PMID[532682]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Delta Tm = 22.0 degrees C PMID[532682]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Delta Tm = 30.0 degrees C PMID[532682]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 11.0 nM PMID[532683]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 6.0 nM PMID[532684]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 0.36 nM PMID[532685]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 82.0 nM PMID[532685]
NPT1495 Individual Protein Geranylgeranyl pyrophosphate synthetase Homo sapiens Inhibition = 17.0 % PMID[532688]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens Inhibition = 93.5 % PMID[532688]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 70.0 nM PMID[532688]
NPT1384 Individual Protein Farnesyl diphosphate synthase Homo sapiens IC50 = 10.0 nM PMID[532689]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 248000.0 nM PMID[532695]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 8600.0 nM PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 8511.38 nM PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition = 100.0 % PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition = 86.49 % PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition = 23.49 % PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition = 19.3 % PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense Inhibition = 0.0 % PMID[532640]
NPT844 Organism Trypanosoma brucei rhodesiense Trypanosoma brucei rhodesiense IC50 = 4120.0 nM PMID[532640]
NPT27 Others Unspecified TI = 29.0 n.a. PMID[532640]
NPT2 Others Unspecified IC50 = 6900.0 nM PMID[532641]
NPT2 Others Unspecified IC50 = 6918.31 nM PMID[532641]
NPT2 Others Unspecified IC50 = 6200.0 nM PMID[532641]
NPT2 Others Unspecified IC50 = 6165.95 nM PMID[532641]
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei IC50 = 8600.0 nM PMID[532642]
NPT486 Organism Toxoplasma gondii Toxoplasma gondii IC50 = 490.0 nM PMID[532642]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 123000.0 nM PMID[532642]
NPT633 Organism Leishmania donovani Leishmania donovani IC50 = 2300.0 nM PMID[532642]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 123000.0 nM PMID[532642]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi Inhibition = 100.0 % PMID[532642]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 73500.0 nM PMID[532643]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 123000.0 nM PMID[532643]
NPT27 Others Unspecified TI = 3.46 n.a. PMID[532643]
NPT27 Others Unspecified TI = 2.02 n.a. PMID[532643]
NPT2 Others Unspecified IC50 > 3000000.0 nM PMID[532643]
NPT29 Organism Rattus norvegicus Rattus norvegicus LED = 0.0003 mgP kg-1 PMID[532644]
NPT5128 Organism Dictyostelium discoideum Dictyostelium discoideum IC50 = 13000.0 nM PMID[532644]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 300000.0 nM PMID[532647]
NPT27 Others Unspecified TI = 106.25 n.a. PMID[532648]
NPT5128 Organism Dictyostelium discoideum Dictyostelium discoideum IC50 = 3000.0 nM PMID[532649]
NPT2 Others Unspecified EC50 = 5000.0 nM PMID[532649]
NPT32 Organism Mus musculus Mus musculus IC50 = 300.0 nM PMID[532649]
NPT27 Others Unspecified Ratio LD50/IC50 <= 2.7 n.a. PMID[532651]
NPT5128 Organism Dictyostelium discoideum Dictyostelium discoideum IC50 = 3000.0 nM PMID[532651]
NPT19 Organism Escherichia coli Escherichia coli IZ = 0.0 mm PMID[532653]
NPT2 Others Unspecified TIME = 0.1662 hr PMID[532654]
NPT27 Others Unspecified IC50 = 31000.0 nM PMID[532654]
NPT2 Others Unspecified MED = 12.0 uM PMID[532654]
NPT2 Others Unspecified IC50 = 660000.0 nM PMID[532655]
NPT2 Others Unspecified IC50 = 1584893192461.11 nM PMID[532655]
NPT2 Others Unspecified IC50 = 90.0 nM PMID[532655]
NPT2 Others Unspecified IC50 = 38.0 nM PMID[532655]
NPT29 Organism Rattus norvegicus Rattus norvegicus LED = 0.0003 mg kg-1 PMID[532656]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 48.0 % PMID[532658]
NPT29 Organism Rattus norvegicus Rattus norvegicus Inhibition = 44.0 % PMID[532658]
NPT5128 Organism Dictyostelium discoideum Dictyostelium discoideum IC50 = 13000.0 nM PMID[532659]
NPT2 Others Unspecified IC50 = 590.0 nM PMID[532660]
NPT2 Others Unspecified IC50 = 630.96 nM PMID[532660]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 130000.0 nM PMID[532660]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 125892.54 nM PMID[532660]
NPT605 Organism Homo sapiens Homo sapiens CL = 1.5 mL.min-1.kg-1 PMID[532661]
NPT605 Organism Homo sapiens Homo sapiens CL_renal = 1.31 mL.min-1.kg-1 PMID[532661]
NPT605 Organism Homo sapiens Homo sapiens Fg = 1.01 n.a. PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens CL_renal = 1.3 mL.min-1.kg-1 PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens CL = 1.5 mL.min-1.kg-1 PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens Vdss = 6.3 L.kg-1 PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens CL = 0.2 mL.min-1.kg-1 PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens F_fraction = 0.62 n.a. PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens Fa = 0.62 n.a. PMID[532662]
NPT614 Tissue Plasma Rattus norvegicus Fu = 0.76 n.a. PMID[532662]
NPT605 Organism Homo sapiens Homo sapiens Fh = 0.99 n.a. PMID[532662]
NPT2 Others Unspecified LED = 12.0 uM PMID[532663]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 123000.0 nM PMID[532664]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica IC50 = 74000.0 nM PMID[532664]
NPT27 Others Unspecified MRT = 70.0 hr PMID[532666]
NPT27 Others Unspecified T1/2 = 200.0 hr PMID[532666]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Fu = 0.76 n.a. PMID[532666]
NPT27 Others Unspecified CL = 1.5 mL.min-1.kg-1 PMID[532666]
NPT27 Others Unspecified Vdss = 6.3 L.kg-1 PMID[532666]
NPT27 Others Unspecified log10(%HIA +10) = 1.041 n.a. PMID[532667]
NPT474 Organism Plasmodium berghei Plasmodium berghei IC50 = 16000.0 nM PMID[532668]
NPT27 Others Unspecified Ratio = 813.0 n.a. PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 0.5 day PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 1.0 day PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 6.0 day PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 4.0 day PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 2.5 day PMID[532668]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1200.0 nM PMID[532668]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1400.0 nM PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 2.0 day PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 0.09 % PMID[532668]
NPT2 Others Unspecified Ki = 24000.0 nM PMID[532668]
NPT2 Others Unspecified Ki = 48000.0 nM PMID[532668]
NPT2 Others Unspecified Ki = 13000.0 nM PMID[532668]
NPT35 Others n.a. LogP = -5.5 n.a. PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 8.0 day PMID[532668]
NPT474 Organism Plasmodium berghei Plasmodium berghei Activity = 3.0 day PMID[532668]
NPT2 Others Unspecified IC50 = 1100000.0 nM PMID[532668]
NPT2 Others Unspecified IC50 = 1700000.0 nM PMID[532668]
NPT2 Others Unspecified IC50 = 110000.0 nM PMID[532668]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 16944.1 nM PMID[532669]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_bilirubinemia = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cholecystitis = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cholelithiasis = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_cirrhosis = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_elevated liver function tests = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatic failure = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatic necrosis = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatitis = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_hepatomegaly = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_jaundice = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver disease = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver fatty = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_liver function tests abnormal = 0.0 n.a. PMID[532672]
NPT20596 PHENOTYPE Hepatotoxicity n.a. HepSE_Combined Scores = 0.0 n.a. PMID[532672]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 10000.0 nM PMID[532673]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 10600.0 nM PMID[532673]
NPT29 Organism Rattus norvegicus Rattus norvegicus MED = 0.0003 mg kg-1 PMID[532676]
NPT2 Others Unspecified IC50 > 1000000.0 nM PMID[532678]
NPT486 Organism Toxoplasma gondii Toxoplasma gondii ED50 = 2.4 uM PMID[532679]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi ED50 = 55.0 uM PMID[532679]
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi ED50 = 55.0 uM PMID[532681]
NPT486 Organism Toxoplasma gondii Toxoplasma gondii ED50 = 2.4 uM PMID[532681]
NPT2 Others Unspecified IC50 = 27.0 nM PMID[532681]
NPT27 Others Unspecified Activity = 60.0 % PMID[532682]
NPT2 Others Unspecified IC50 = 300.0 nM PMID[532685]
NPT605 Organism Homo sapiens Homo sapiens DILI_severity_class = 3.0 n.a. PMID[532687]
NPT23182 MACROMOLECULE Hydroxyapatite Homo sapiens Activity = 87.0 % PMID[532688]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = -4.82 % PMID[532690]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.02 % PMID[532691]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[532692]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[532692]
NPT26693 SINGLE PROTEIN Butyrophilin subfamily 3 member A1 Homo sapiens EC50 = 80.0 nM PMID[532693]
NPT23196 SINGLE PROTEIN 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase Homo sapiens Activity = 17.4 % PMID[532696]
NPT23196 SINGLE PROTEIN 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase Homo sapiens Activity = 82.7 % PMID[532696]
NPT27367 SINGLE PROTEIN Farnesyl pyrophosphate synthase Leishmania major Ki = 16.0 nM PMID[532694]

☑ 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.

  Chemically structural similarity: I. Similar Active Natural Products in NPASS

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 NPC315320 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.8507 High Similarity NPC322488
0.8296 Intermediate Similarity NPC324611
0.8271 Intermediate Similarity NPC471313
0.8271 Intermediate Similarity NPC471311
0.8271 Intermediate Similarity NPC212125
0.8226 Intermediate Similarity NPC27802
0.8134 Intermediate Similarity NPC165370
0.8134 Intermediate Similarity NPC306397
0.7984 Intermediate Similarity NPC76540
0.7929 Intermediate Similarity NPC29702
0.7786 Intermediate Similarity NPC297486
0.7786 Intermediate Similarity NPC471402
0.7786 Intermediate Similarity NPC240136
0.7746 Intermediate Similarity NPC114310
0.7746 Intermediate Similarity NPC471312
0.7727 Intermediate Similarity NPC91958
0.7704 Intermediate Similarity NPC290094
0.7674 Intermediate Similarity NPC235843
0.7643 Intermediate Similarity NPC256893
0.7642 Intermediate Similarity NPC83987
0.7594 Intermediate Similarity NPC143603
0.7591 Intermediate Similarity NPC151489
0.7556 Intermediate Similarity NPC182570
0.7556 Intermediate Similarity NPC48564
0.7556 Intermediate Similarity NPC265605
0.7552 Intermediate Similarity NPC328029
0.7551 Intermediate Similarity NPC471323
0.7536 Intermediate Similarity NPC169625
0.7536 Intermediate Similarity NPC202957
0.7516 Intermediate Similarity NPC319456
0.7429 Intermediate Similarity NPC89490
0.7422 Intermediate Similarity NPC231655
0.7394 Intermediate Similarity NPC471322
0.7391 Intermediate Similarity NPC27740
0.7391 Intermediate Similarity NPC476322
0.7383 Intermediate Similarity NPC167400
0.7376 Intermediate Similarity NPC329896
0.7376 Intermediate Similarity NPC475090
0.7376 Intermediate Similarity NPC475105
0.7338 Intermediate Similarity NPC166424
0.7338 Intermediate Similarity NPC146373
0.7338 Intermediate Similarity NPC245244
0.7325 Intermediate Similarity NPC211187
0.7319 Intermediate Similarity NPC46358
0.729 Intermediate Similarity NPC138018
0.7273 Intermediate Similarity NPC174421
0.7261 Intermediate Similarity NPC71079
0.7234 Intermediate Similarity NPC278451
0.7215 Intermediate Similarity NPC473057
0.7215 Intermediate Similarity NPC474217
0.7183 Intermediate Similarity NPC471589
0.717 Intermediate Similarity NPC85918
0.717 Intermediate Similarity NPC471178
0.7152 Intermediate Similarity NPC59779
0.7152 Intermediate Similarity NPC471177
0.7152 Intermediate Similarity NPC124542
0.7143 Intermediate Similarity NPC256828
0.7143 Intermediate Similarity NPC65408
0.7134 Intermediate Similarity NPC230869
0.7133 Intermediate Similarity NPC476131
0.7125 Intermediate Similarity NPC41717
0.7125 Intermediate Similarity NPC278366
0.7125 Intermediate Similarity NPC127730
0.7122 Intermediate Similarity NPC329825
0.7114 Intermediate Similarity NPC318935
0.7107 Intermediate Similarity NPC97367
0.7105 Intermediate Similarity NPC220523
0.7097 Intermediate Similarity NPC312860
0.7089 Intermediate Similarity NPC131718
0.7086 Intermediate Similarity NPC230085
0.7086 Intermediate Similarity NPC159630
0.7083 Intermediate Similarity NPC282398
0.7083 Intermediate Similarity NPC69914
0.707 Intermediate Similarity NPC129721
0.7051 Intermediate Similarity NPC263455
0.7034 Intermediate Similarity NPC101165
0.7019 Intermediate Similarity NPC108469
0.7 Intermediate Similarity NPC102423
0.6994 Remote Similarity NPC273532
0.6993 Remote Similarity NPC302159
0.6987 Remote Similarity NPC469765
0.6987 Remote Similarity NPC259644
0.6987 Remote Similarity NPC73952
0.6987 Remote Similarity NPC25008
0.6987 Remote Similarity NPC469763
0.6987 Remote Similarity NPC469760
0.6987 Remote Similarity NPC469786
0.6986 Remote Similarity NPC330326
0.6963 Remote Similarity NPC473901
0.6962 Remote Similarity NPC469762
0.6957 Remote Similarity NPC477975
0.6948 Remote Similarity NPC112741
0.6943 Remote Similarity NPC75540
0.6943 Remote Similarity NPC63562
0.6943 Remote Similarity NPC80597
0.6943 Remote Similarity NPC70922
0.6943 Remote Similarity NPC212376
0.6943 Remote Similarity NPC211572
0.6928 Remote Similarity NPC314372
0.6918 Remote Similarity NPC113812
0.6914 Remote Similarity NPC98187
0.6908 Remote Similarity NPC190296
0.6899 Remote Similarity NPC469785
0.6894 Remote Similarity NPC311276
0.6879 Remote Similarity NPC107287
0.6875 Remote Similarity NPC279918
0.6867 Remote Similarity NPC150048
0.6867 Remote Similarity NPC203754
0.6861 Remote Similarity NPC84268
0.6855 Remote Similarity NPC212742
0.6855 Remote Similarity NPC269919
0.6855 Remote Similarity NPC132680
0.6845 Remote Similarity NPC471997
0.6839 Remote Similarity NPC477974
0.6832 Remote Similarity NPC282231
0.6829 Remote Similarity NPC314940
0.6829 Remote Similarity NPC473764
0.6818 Remote Similarity NPC159856
0.681 Remote Similarity NPC160105
0.68 Remote Similarity NPC314102
0.68 Remote Similarity NPC251722
0.679 Remote Similarity NPC40779
0.679 Remote Similarity NPC78375
0.679 Remote Similarity NPC476446
0.679 Remote Similarity NPC469813
0.6786 Remote Similarity NPC11863
0.677 Remote Similarity NPC63338
0.677 Remote Similarity NPC324203
0.677 Remote Similarity NPC322976
0.677 Remote Similarity NPC25899
0.6765 Remote Similarity NPC322043
0.6761 Remote Similarity NPC56856
0.6755 Remote Similarity NPC169433
0.6747 Remote Similarity NPC313791
0.6747 Remote Similarity NPC477976
0.6731 Remote Similarity NPC105811
0.673 Remote Similarity NPC209362
0.6728 Remote Similarity NPC48192
0.6726 Remote Similarity NPC111275
0.6712 Remote Similarity NPC313823
0.6711 Remote Similarity NPC32002
0.6711 Remote Similarity NPC316811
0.6711 Remote Similarity NPC315348
0.671 Remote Similarity NPC467188
0.6707 Remote Similarity NPC474561
0.6707 Remote Similarity NPC54988
0.6707 Remote Similarity NPC49954
0.669 Remote Similarity NPC135488
0.6689 Remote Similarity NPC82295
0.6687 Remote Similarity NPC252590
0.6687 Remote Similarity NPC162268
0.6687 Remote Similarity NPC263439
0.6686 Remote Similarity NPC62510
0.6667 Remote Similarity NPC78020
0.6667 Remote Similarity NPC63751
0.6667 Remote Similarity NPC327373
0.6667 Remote Similarity NPC213774
0.6667 Remote Similarity NPC325093
0.6667 Remote Similarity NPC161292
0.6647 Remote Similarity NPC317010
0.6647 Remote Similarity NPC314603
0.6646 Remote Similarity NPC213914
0.6646 Remote Similarity NPC24678
0.6646 Remote Similarity NPC105818
0.6628 Remote Similarity NPC207851
0.6624 Remote Similarity NPC470111
0.6624 Remote Similarity NPC471957
0.6623 Remote Similarity NPC29886
0.6623 Remote Similarity NPC261195
0.6623 Remote Similarity NPC60553
0.6623 Remote Similarity NPC476454
0.6623 Remote Similarity NPC96102
0.661 Remote Similarity NPC106937
0.6609 Remote Similarity NPC36498
0.6609 Remote Similarity NPC325775
0.6608 Remote Similarity NPC71037
0.6607 Remote Similarity NPC469938
0.6604 Remote Similarity NPC70406
0.659 Remote Similarity NPC318020
0.6588 Remote Similarity NPC248462
0.6585 Remote Similarity NPC194640
0.6582 Remote Similarity NPC288445
0.6579 Remote Similarity NPC150259
0.6579 Remote Similarity NPC105127
0.6579 Remote Similarity NPC84911
0.6571 Remote Similarity NPC148140
0.657 Remote Similarity NPC48938
0.6566 Remote Similarity NPC201700
0.6529 Remote Similarity NPC184964
0.6525 Remote Similarity NPC81561
0.6514 Remote Similarity NPC328798
0.6509 Remote Similarity NPC149155
0.6509 Remote Similarity NPC139763
0.6509 Remote Similarity NPC110500
0.6509 Remote Similarity NPC203468
0.65 Remote Similarity NPC216713
0.65 Remote Similarity NPC153769
0.6497 Remote Similarity NPC86288
0.6497 Remote Similarity NPC114974
0.6497 Remote Similarity NPC285731

  Chemically structural similarity: II. Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC315320 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
1.0 High Similarity NPD9206 Approved
1.0 High Similarity NPD9207 Approved
0.8271 Intermediate Similarity NPD9284 Approved
0.8134 Intermediate Similarity NPD9080 Approved
0.8 Intermediate Similarity NPD9506 Approved
0.7943 Intermediate Similarity NPD2896 Discontinued
0.7943 Intermediate Similarity NPD203 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD4703 Approved
0.7755 Intermediate Similarity NPD4702 Approved
0.7724 Intermediate Similarity NPD3717 Discontinued
0.7708 Intermediate Similarity NPD1649 Discontinued
0.7681 Intermediate Similarity NPD1095 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD3813 Approved
0.7671 Intermediate Similarity NPD1352 Discontinued
0.7671 Intermediate Similarity NPD751 Clinical (unspecified phase)
0.7634 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD6148 Clinical (unspecified phase)
0.7556 Intermediate Similarity NPD271 Approved
0.7556 Intermediate Similarity NPD268 Approved
0.7556 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD3262 Approved
0.7465 Intermediate Similarity NPD1627 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD9099 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD9098 Phase 3
0.74 Intermediate Similarity NPD1661 Suspended
0.7391 Intermediate Similarity NPD9357 Approved
0.7383 Intermediate Similarity NPD9074 Approved
0.7383 Intermediate Similarity NPD9075 Approved
0.7355 Intermediate Similarity NPD5255 Approved
0.7308 Intermediate Similarity NPD2511 Approved
0.7286 Intermediate Similarity NPD9583 Approved
0.7273 Intermediate Similarity NPD4824 Approved
0.7273 Intermediate Similarity NPD4823 Approved
0.7273 Intermediate Similarity NPD9726 Discontinued
0.7234 Intermediate Similarity NPD2118 Approved
0.7234 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD2119 Approved
0.7234 Intermediate Similarity NPD991 Phase 2
0.7234 Intermediate Similarity NPD1598 Discontinued
0.723 Intermediate Similarity NPD107 Approved
0.7226 Intermediate Similarity NPD6026 Approved
0.7215 Intermediate Similarity NPD5088 Discontinued
0.7211 Intermediate Similarity NPD1380 Discovery
0.7211 Intermediate Similarity NPD9076 Clinical (unspecified phase)
0.7161 Intermediate Similarity NPD2809 Approved
0.7152 Intermediate Similarity NPD8026 Phase 1
0.7143 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD200 Phase 2
0.7143 Intermediate Similarity NPD201 Phase 2
0.7118 Intermediate Similarity NPD2544 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD8129 Discovery
0.7097 Intermediate Similarity NPD2012 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD8037 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD8036 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD3475 Approved
0.7083 Intermediate Similarity NPD3476 Approved
0.7081 Intermediate Similarity NPD9582 Phase 3
0.7081 Intermediate Similarity NPD5862 Discovery
0.707 Intermediate Similarity NPD5541 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD1382 Phase 2
0.7067 Intermediate Similarity NPD1383 Phase 3
0.7063 Intermediate Similarity NPD925 Approved
0.7063 Intermediate Similarity NPD926 Approved
0.7051 Intermediate Similarity NPD5358 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD704 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD1427 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD424 Approved
0.7019 Intermediate Similarity NPD425 Approved
0.7007 Intermediate Similarity NPD272 Approved
0.7007 Intermediate Similarity NPD9396 Approved
0.7007 Intermediate Similarity NPD9392 Approved
0.7 Intermediate Similarity NPD748 Clinical (unspecified phase)
0.6993 Remote Similarity NPD7469 Discontinued
0.6986 Remote Similarity NPD1995 Approved
0.6986 Remote Similarity NPD1993 Approved
0.6986 Remote Similarity NPD1994 Approved
0.6986 Remote Similarity NPD9100 Approved
0.6985 Remote Similarity NPD60 Approved
0.6975 Remote Similarity NPD6872 Clinical (unspecified phase)
0.6975 Remote Similarity NPD2781 Approved
0.6966 Remote Similarity NPD715 Phase 3
0.6962 Remote Similarity NPD2581 Approved
0.6962 Remote Similarity NPD2582 Approved
0.6959 Remote Similarity NPD206 Clinical (unspecified phase)
0.6959 Remote Similarity NPD792 Discontinued
0.6957 Remote Similarity NPD2782 Approved
0.6957 Remote Similarity NPD2780 Approved
0.6954 Remote Similarity NPD4805 Approved
0.6948 Remote Similarity NPD9271 Approved
0.6948 Remote Similarity NPD2089 Clinical (unspecified phase)
0.6943 Remote Similarity NPD2061 Approved
0.6939 Remote Similarity NPD4030 Approved
0.6939 Remote Similarity NPD4028 Approved
0.6939 Remote Similarity NPD3942 Approved
0.6939 Remote Similarity NPD4029 Approved
0.6939 Remote Similarity NPD3944 Approved
0.6937 Remote Similarity NPD4239 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5965 Clinical (unspecified phase)
0.6923 Remote Similarity NPD510 Phase 1
0.6903 Remote Similarity NPD1183 Approved
0.6892 Remote Similarity NPD2140 Approved
0.6892 Remote Similarity NPD2142 Approved
0.6892 Remote Similarity NPD2141 Approved
0.689 Remote Similarity NPD5934 Clinical (unspecified phase)
0.6884 Remote Similarity NPD8840 Approved
0.6867 Remote Similarity NPD5100 Phase 3
0.6855 Remote Similarity NPD9382 Approved
0.6855 Remote Similarity NPD9383 Approved
0.6829 Remote Similarity NPD2620 Phase 2
0.6829 Remote Similarity NPD2619 Clinical (unspecified phase)
0.6826 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6821 Remote Similarity NPD4804 Approved
0.681 Remote Similarity NPD5611 Phase 2
0.6807 Remote Similarity NPD5065 Approved
0.6807 Remote Similarity NPD5322 Clinical (unspecified phase)
0.6805 Remote Similarity NPD1570 Approved
0.6805 Remote Similarity NPD1783 Clinical (unspecified phase)
0.6803 Remote Similarity NPD803 Phase 1
0.6795 Remote Similarity NPD3576 Approved
0.6795 Remote Similarity NPD3575 Approved
0.679 Remote Similarity NPD6635 Approved
0.6786 Remote Similarity NPD1620 Clinical (unspecified phase)
0.6776 Remote Similarity NPD9599 Approved
0.6776 Remote Similarity NPD1395 Clinical (unspecified phase)
0.677 Remote Similarity NPD112 Approved
0.677 Remote Similarity NPD9705 Discontinued
0.677 Remote Similarity NPD9398 Clinical (unspecified phase)
0.675 Remote Similarity NPD820 Phase 3
0.6731 Remote Similarity NPD1270 Approved
0.6727 Remote Similarity NPD4184 Clinical (unspecified phase)
0.6726 Remote Similarity NPD8123 Approved
0.6726 Remote Similarity NPD8122 Approved
0.6725 Remote Similarity NPD1096 Discontinued
0.6712 Remote Similarity NPD5352 Clinical (unspecified phase)
0.6711 Remote Similarity NPD2072 Approved
0.6711 Remote Similarity NPD2073 Approved
0.6711 Remote Similarity NPD2069 Approved
0.6711 Remote Similarity NPD2070 Approved
0.6711 Remote Similarity NPD2071 Approved
0.6711 Remote Similarity NPD2075 Approved
0.6711 Remote Similarity NPD768 Clinical (unspecified phase)
0.6711 Remote Similarity NPD2074 Approved
0.6711 Remote Similarity NPD2068 Approved
0.6709 Remote Similarity NPD6476 Clinical (unspecified phase)
0.6709 Remote Similarity NPD2882 Phase 1
0.6709 Remote Similarity NPD6158 Phase 2
0.6708 Remote Similarity NPD604 Clinical (unspecified phase)
0.6707 Remote Similarity NPD9690 Approved
0.6707 Remote Similarity NPD4174 Clinical (unspecified phase)
0.6706 Remote Similarity NPD7414 Clinical (unspecified phase)
0.669 Remote Similarity NPD9598 Discontinued
0.6687 Remote Similarity NPD5925 Phase 1
0.6647 Remote Similarity NPD1599 Approved
0.6646 Remote Similarity NPD4671 Clinical (unspecified phase)
0.6646 Remote Similarity NPD4669 Clinical (unspecified phase)
0.6646 Remote Similarity NPD4670 Clinical (unspecified phase)
0.6623 Remote Similarity NPD1722 Approved
0.6623 Remote Similarity NPD1592 Phase 3
0.6623 Remote Similarity NPD198 Clinical (unspecified phase)
0.661 Remote Similarity NPD802 Phase 2
0.6609 Remote Similarity NPD8021 Approved
0.6609 Remote Similarity NPD9363 Approved
0.6609 Remote Similarity NPD8020 Approved
0.6609 Remote Similarity NPD9364 Phase 2
0.6608 Remote Similarity NPD8408 Discontinued
0.6608 Remote Similarity NPD9362 Approved
0.6607 Remote Similarity NPD1923 Clinical (unspecified phase)
0.6603 Remote Similarity NPD175 Clinical (unspecified phase)
0.6601 Remote Similarity NPD945 Clinical (unspecified phase)
0.659 Remote Similarity NPD6241 Phase 1
0.659 Remote Similarity NPD3082 Discontinued
0.6584 Remote Similarity NPD2748 Clinical (unspecified phase)
0.6584 Remote Similarity NPD276 Clinical (unspecified phase)
0.6581 Remote Similarity NPD4510 Discontinued
0.6581 Remote Similarity NPD2006 Phase 2
0.6581 Remote Similarity NPD2007 Clinical (unspecified phase)
0.657 Remote Similarity NPD5728 Clinical (unspecified phase)
0.657 Remote Similarity NPD5213 Clinical (unspecified phase)
0.6568 Remote Similarity NPD6375 Clinical (unspecified phase)
0.6566 Remote Similarity NPD4640 Approved
0.6566 Remote Similarity NPD4638 Approved
0.6566 Remote Similarity NPD4639 Approved
0.6564 Remote Similarity NPD687 Clinical (unspecified phase)
0.6554 Remote Similarity NPD5317 Clinical (unspecified phase)
0.6552 Remote Similarity NPD3039 Clinical (unspecified phase)
0.6552 Remote Similarity NPD4375 Approved
0.6548 Remote Similarity NPD750 Phase 2
0.6548 Remote Similarity NPD2076 Approved
0.6548 Remote Similarity NPD2077 Approved
0.6545 Remote Similarity NPD1568 Clinical (unspecified phase)
0.6545 Remote Similarity NPD2719 Clinical (unspecified phase)
0.6545 Remote Similarity NPD2720 Phase 1
0.6538 Remote Similarity NPD1918 Clinical (unspecified phase)
0.6538 Remote Similarity NPD8823 Approved
0.6536 Remote Similarity NPD2323 Clinical (unspecified phase)
0.6534 Remote Similarity NPD8063 Discontinued
0.6529 Remote Similarity NPD1032 Phase 2
0.6516 Remote Similarity NPD5020 Approved
0.6509 Remote Similarity NPD2928 Phase 2
0.6509 Remote Similarity NPD482 Approved

  Bioactivity similarity: Similar Natural Products in NPASS

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.

A: chemistry similarity
B: biological targets similarity
C: networks similarity
D: cell-based bioactivity similarity
E: similarity based on clinical data