Structure

Physi-Chem Properties

Molecular Weight:  265.13
Volume:  269.199
LogP:  0.799
LogD:  1.028
LogS:  -1.361
# Rotatable Bonds:  5
TPSA:  67.79
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  5

MedChem Properties

QED Drug-Likeness Score:  0.776
Synthetic Accessibility Score:  3.244
Fsp3:  0.5
Lipinski Rule-of-5:  Accepted
Pfizer Rule:  Accepted
GSK Rule:  Accepted
BMS Rule:  0
Golden Triangle Rule:  Accepted
Chelating Alert:  0
PAINS Alert:  0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:  -4.804
MDCK Permeability:  1.4733352145412937e-05
Pgp-inhibitor:  0.002
Pgp-substrate:  0.971
Human Intestinal Absorption (HIA):  0.331
20% Bioavailability (F20%):  0.008
30% Bioavailability (F30%):  0.595

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):  0.18
Plasma Protein Binding (PPB):  15.32239055633545%
Volume Distribution (VD):  1.991
Pgp-substrate:  66.58451843261719%

ADMET: Metabolism

CYP1A2-inhibitor:  0.27
CYP1A2-substrate:  0.096
CYP2C19-inhibitor:  0.112
CYP2C19-substrate:  0.861
CYP2C9-inhibitor:  0.017
CYP2C9-substrate:  0.214
CYP2D6-inhibitor:  0.865
CYP2D6-substrate:  0.861
CYP3A4-inhibitor:  0.127
CYP3A4-substrate:  0.346

ADMET: Excretion

Clearance (CL):  8.083
Half-life (T1/2):  0.632

ADMET: Toxicity

hERG Blockers:  0.388
Human Hepatotoxicity (H-HT):  0.788
Drug-inuced Liver Injury (DILI):  0.112
AMES Toxicity:  0.064
Rat Oral Acute Toxicity:  0.8
Maximum Recommended Daily Dose:  0.565
Skin Sensitization:  0.277
Carcinogencity:  0.073
Eye Corrosion:  0.008
Eye Irritation:  0.019
Respiratory Toxicity:  0.961

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

  Natural Product: NPC204546

Natural Product ID:  NPC204546
Common Name*:   anisomycin
IUPAC Name:   n.a.
Synonyms:   GNF-Pf-4549; TCMDC-125504
Standard InCHIKey:  YKJYKKNCCRKFSL-RDBSUJKOSA-N
Standard InCHI:  InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
SMILES:  COc1ccc(cc1)C[C@H]1NC[C@@H]([C@H]1OC(=O)C)O
Synthetic Gene Cluster:   BGC0001510;
ChEMBL Identifier:   n.a.
PubChem CID:   253602
Chemical Classification**:  
  • CHEMONTID:0000000 [Organic compounds]
    • [CHEMONTID:0002448] Benzenoids
      • [CHEMONTID:0002341] Phenol ethers
        • [CHEMONTID:0000138] Anisoles

*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
NPO41730 Myxococcus xanthus DK1622 [n.a.] Strain Myxococcaceae Bacteria n.a. n.a. n.a. PMID[30995838]
NPO41730 Myxococcus xanthus DK1622 [n.a.] Strain Myxococcaceae Bacteria n.a. n.a. n.a. PMID[34757714]

☑ 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
NPT71 Cell Line HEK293 Homo sapiens IC50 = 20.0 nM PMID[506469]
NPT165 Cell Line HeLa Homo sapiens Activity = 0.0 % PMID[506471]
NPT165 Cell Line HeLa Homo sapiens Inhibition = 98.5 % PMID[506471]
NPT65 Cell Line HepG2 Homo sapiens Inhibition = 39.0 % PMID[506472]
NPT1229 Cell Line Huh-7 Homo sapiens CC50 > 2357.0 nM PMID[506473]
NPT1415 Individual Protein Heat shock factor protein 1 Mus musculus EC50 = 243.0 nM PMID[506478]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 115.8 nM PMID[506478]
NPT1415 Individual Protein Heat shock factor protein 1 Mus musculus AC50 = 551.0 nM PMID[506478]
NPT1415 Individual Protein Heat shock factor protein 1 Mus musculus AC50 = 171.0 nM PMID[506478]
NPT1273 Individual Protein ATP-dependent molecular chaperone HSP82 Candida albicans (strain WO-1) (Yeast) EC50 = 1481.0 nM PMID[506478]
NPT15 Cell Line Jurkat Homo sapiens IC50 < 160.0 nM PMID[506478]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 223.9 nM PMID[506478]
NPT1160 Cell Line BJ Homo sapiens EC50 = 30.8 nM PMID[506478]
NPT1415 Individual Protein Heat shock factor protein 1 Mus musculus AC50 = 361.0 nM PMID[506478]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 31.33 nM PMID[506481]
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 16.63 nM PMID[506481]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 14.39 nM PMID[506481]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 31.55 nM PMID[506481]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 16.0 nM PMID[506481]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 40.36 nM PMID[506481]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 10.38 nM PMID[506481]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 22.28 nM PMID[506481]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 13.27 nM PMID[506481]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 21.33 nM PMID[506481]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 55.21 nM PMID[506481]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 12.39 nM PMID[506481]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 32.36 nM PMID[506481]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 13.0 nM PMID[506481]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 26.3 nM PMID[506481]
NPT378 Cell Line NCI/ADR-RES Homo sapiens GI50 n.a. 28.25 nM PMID[506481]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 20.99 nM PMID[506481]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 16.75 nM PMID[506481]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 30.9 nM PMID[506481]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 47.75 nM PMID[506481]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 15.92 nM PMID[506481]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 17.74 nM PMID[506481]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 14.26 nM PMID[506481]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 47.86 nM PMID[506481]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 16.44 nM PMID[506481]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 22.39 nM PMID[506481]
NPT455 Cell Line NCI-H522 Homo sapiens GI50 n.a. 19.77 nM PMID[506481]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 20.75 nM PMID[506481]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 13.55 nM PMID[506481]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 24.27 nM PMID[506481]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 19.41 nM PMID[506481]
NPT390 Cell Line LOX IMVI Homo sapiens GI50 n.a. 13.09 nM PMID[506481]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 41.11 nM PMID[506481]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 28.71 nM PMID[506481]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 22.91 nM PMID[506481]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 23.17 nM PMID[506481]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 10.64 nM PMID[506481]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 15.0 nM PMID[506481]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 32.58 nM PMID[506481]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 36.14 nM PMID[506481]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 36.06 nM PMID[506481]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 19.32 nM PMID[506481]
NPT306 Cell Line PC-3 Homo sapiens GI50 n.a. 19.1 nM PMID[506481]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 39.81 nM PMID[506481]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 16.94 nM PMID[506481]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 30.34 nM PMID[506481]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 36.22 nM PMID[506481]
NPT308 Cell Line CAKI-1 Homo sapiens GI50 n.a. 10.64 nM PMID[506481]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 18.45 nM PMID[506481]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 25.88 nM PMID[506481]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 23.39 nM PMID[506481]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 10.0 nM PMID[506481]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 18.03 nM PMID[506481]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 35.89 nM PMID[506481]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 12.25 nM PMID[506481]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 14.86 nM PMID[506481]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 23.44 nM PMID[506481]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 23.93 nM PMID[506481]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 48.31 nM PMID[506481]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 12.05 nM PMID[506481]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 517.4 nM PMID[506478]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 25.0 nM PMID[506479]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 50.0 nM PMID[506479]
NPT4253 Individual Protein Beta Lactamase Pseudomonas aeruginosa IC50 n.a. 49751.0 nM PMID[506478]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 631.0 nM PMID[506478]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 100.0 nM PMID[506478]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 12.6 nM PMID[506479]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 56.1 nM PMID[506479]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 11.2 nM PMID[506479]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = -1.2 % PMID[506482]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 145.8 nM PMID[506478]
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency n.a. 35481.3 nM PMID[506478]
NPT1283 Individual Protein Paired box protein Pax-8 Homo sapiens AC50 < 260.0 nM PMID[506478]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 103.2 nM PMID[506478]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 73.1 nM PMID[506478]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 145.8 nM PMID[506478]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 7307.8 nM PMID[506478]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 2.0 ug ml-1 PMID[506467]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 1.0 ug ml-1 PMID[506467]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 0.5 ug ml-1 PMID[506467]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 0.25 ug ml-1 PMID[506467]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 8.0 ug ml-1 PMID[506467]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 2.0 ug ml-1 PMID[506467]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 1.0 ug ml-1 PMID[506467]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 4.0 ug ml-1 PMID[506467]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 2.0 ug ml-1 PMID[506467]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 0.5 ug ml-1 PMID[506467]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 0.25 ug ml-1 PMID[506467]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 0.5 ug.mL-1 PMID[506467]
NPT3173 Organism Arthroderma benhamiae Arthroderma benhamiae MIC = 4.0 ug.mL-1 PMID[506467]
NPT20 Organism Candida albicans Candida albicans MIC = 8.0 ug.mL-1 PMID[506467]
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum MIC = 32.0 ug.mL-1 PMID[506467]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Inhibitory zone = 10.0 mM PMID[506467]
NPT3173 Organism Arthroderma benhamiae Arthroderma benhamiae Inhibitory zone = 10.0 mM PMID[506467]
NPT20 Organism Candida albicans Candida albicans Inhibitory zone = 0.0 mM PMID[506467]
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum Inhibitory zone = 8.0 mM PMID[506467]
NPT4830 Organism Actinomyces israelii Actinomyces israelii Inhibitory zone = 0.0 mM PMID[506467]
NPT26612 ORGANISM Clostridium novyi Clostridium novyi Inhibitory zone = 0.0 mM PMID[506467]
NPT167 Organism Propionibacterium acnes Propionibacterium acnes Inhibitory zone = 0.0 mM PMID[506467]
NPT1092 Organism Bacteroides fragilis Bacteroides fragilis Inhibitory zone = 0.0 mM PMID[506467]
NPT1228 Organism Streptococcus pyogenes Streptococcus pyogenes Inhibitory zone = 0.0 mM PMID[506467]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 2.0 ug ml-1 PMID[506468]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 0.5 ug ml-1 PMID[506468]
NPT1019 Organism Trichomonas vaginalis Trichomonas vaginalis Concentration = 0.25 ug ml-1 PMID[506468]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 4.0 ug ml-1 PMID[506468]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 1.0 ug ml-1 PMID[506468]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 0.5 ug ml-1 PMID[506468]
NPT5141 Organism Tritrichomonas foetus Tritrichomonas suis Concentration = 0.25 ug ml-1 PMID[506468]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 2.0 ug ml-1 PMID[506468]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 1.0 ug ml-1 PMID[506468]
NPT992 Organism Entamoeba histolytica Entamoeba histolytica Concentration = 0.5 ug ml-1 PMID[506468]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 0.25 ug.mL-1 PMID[506468]
NPT3173 Organism Arthroderma benhamiae Arthroderma benhamiae MIC = 2.0 ug.mL-1 PMID[506468]
NPT20 Organism Candida albicans Candida albicans MIC = 4.0 ug.mL-1 PMID[506468]
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum MIC = 16.0 ug.mL-1 PMID[506468]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Inhibitory zone = 13.0 mM PMID[506468]
NPT3173 Organism Arthroderma benhamiae Arthroderma benhamiae Inhibitory zone = 10.0 mM PMID[506468]
NPT328 Organism Epidermophyton floccosum Epidermophyton floccosum Inhibitory zone = 8.0 mM PMID[506468]
NPT4830 Organism Actinomyces israelii Actinomyces israelii Inhibitory zone = 0.0 mM PMID[506468]
NPT26612 ORGANISM Clostridium novyi Clostridium novyi Inhibitory zone = 0.0 mM PMID[506468]
NPT167 Organism Propionibacterium acnes Propionibacterium acnes Inhibitory zone = 0.0 mM PMID[506468]
NPT1092 Organism Bacteroides fragilis Bacteroides fragilis Inhibitory zone = 10.0 mM PMID[506468]
NPT1228 Organism Streptococcus pyogenes Streptococcus pyogenes Inhibitory zone = 0.0 mM PMID[506468]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC > 32.0 ug.mL-1 PMID[506469]
NPT20 Organism Candida albicans Candida albicans Inhibition > 99.0 % PMID[506469]
NPT2 Others Unspecified Activity < 0.01 n.a. PMID[506471]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 6.0 % PMID[506472]
NPT2 Others Unspecified IFI = 8.51 % PMID[506472]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 98.0 % PMID[506472]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum XC50 = 137.52 nM PMID[506472]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Inhibition = 100.0 % PMID[506472]
NPT2 Others Unspecified IFI = 33.6 % PMID[506473]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 10.32 nM PMID[506473]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum EC50 = 9.75 nM PMID[506473]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 4600.0 nM PMID[506474]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 9.1 nM PMID[506475]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 5.8 nM PMID[506475]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 9.2 nM PMID[506475]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 6.4 nM PMID[506475]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 25.0 nM PMID[506475]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IZ = 9.0 mm PMID[506477]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae IZ = 7.0 mm PMID[506477]
NPT2 Others Unspecified EC50 = 104.0 nM PMID[506478]
NPT2 Others Unspecified EC50 < 100.0 nM PMID[506478]
NPT2 Others Unspecified EC50 = 91.0 nM PMID[506478]
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 12.6 nM PMID[506479]
NPT2 Others Unspecified EC50 = 1035.0 nM PMID[506478]
NPT2 Others Unspecified EC50 = 121.0 nM PMID[506478]
NPT2 Others Unspecified EC50 > 120000.0 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 58.0 nM PMID[506478]
NPT2 Others Unspecified IC50 < 160.0 nM PMID[506478]
NPT2 Others Unspecified IC50 > 80000.0 nM PMID[506478]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 39810.7 nM PMID[506478]
NPT586 Organism Giardia Giardia Potency n.a. 584.8 nM PMID[506478]
NPT586 Organism Giardia Giardia Potency n.a. 649.7 nM PMID[506478]
NPT2 Others Unspecified EC50 < 120.0 nM PMID[506478]
NPT2 Others Unspecified AC50 > 70000.0 nM PMID[506478]
NPT2 Others Unspecified AC50 = 882.0 nM PMID[506478]
NPT2 Others Unspecified AC50 = 3440.0 nM PMID[506478]
NPT2 Others Unspecified IC50 n.a. 49751.0 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 1000.0 nM PMID[506478]
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = -3.31 % PMID[506482]
NPT2 Others Unspecified Potency n.a. 163.6 nM PMID[506478]
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency n.a. 46.1 nM PMID[506478]
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency n.a. 28183.8 nM PMID[506478]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 81.11 % PMID[506486]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 81.33 % PMID[506486]
NPT2 Others Unspecified Potency n.a. 446.7 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 651.3 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 7045.6 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 62.8 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 0.03548 nM PMID[506479]
NPT2 Others Unspecified Potency n.a. 891.3 nM PMID[506478]
NPT2 Others Unspecified Potency n.a. 25118.9 nM PMID[506479]
NPT943 Individual Protein Hexose transporter 1 Plasmodium falciparum IC50 = 326.0 nM PMID[506488]
NPT944 Individual Protein Glucose transporter Leishmania mexicana Inhibition = 92.06 % PMID[506488]
NPT944 Individual Protein Glucose transporter Leishmania mexicana IC50 = 225.0 nM PMID[506488]
NPT942 Individual Protein Glucose transporter Homo sapiens IC50 = 321.0 nM PMID[506488]
NPT942 Individual Protein Glucose transporter Homo sapiens Inhibition = 104.72 % PMID[506488]
NPT943 Individual Protein Hexose transporter 1 Plasmodium falciparum Inhibition = 102.9 % PMID[506488]
NPT2 Others Unspecified Potency n.a. 7079.5 nM PMID[506478]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus CC50 < 390.0 nM PMID[506491]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 92.8 % PMID[506492]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 5.74 % PMID[506493]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 3.211 % PMID[506494]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.29 % PMID[506495]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.0 % PMID[506496]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 = 90.0 nM PMID[506496]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus CC50 = 100.0 nM PMID[506496]
NPT27 Others Unspecified Selectivity index = 1.11 n.a. PMID[506496]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[506497]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[506497]

☑ 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 NPC204546 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
0.8657 High Similarity NPC320242
0.8417 Intermediate Similarity NPC247018
0.8417 Intermediate Similarity NPC307123
0.8417 Intermediate Similarity NPC97870
0.8382 Intermediate Similarity NPC141739
0.8382 Intermediate Similarity NPC136112
0.817 Intermediate Similarity NPC37205
0.817 Intermediate Similarity NPC160931
0.8013 Intermediate Similarity NPC158900
0.7902 Intermediate Similarity NPC208757
0.7877 Intermediate Similarity NPC318591
0.7877 Intermediate Similarity NPC231163
0.7748 Intermediate Similarity NPC313414
0.7736 Intermediate Similarity NPC469479
0.7718 Intermediate Similarity NPC66518
0.7702 Intermediate Similarity NPC329717
0.7687 Intermediate Similarity NPC26524
0.7655 Intermediate Similarity NPC470392
0.7643 Intermediate Similarity NPC298486
0.7586 Intermediate Similarity NPC329595
0.7586 Intermediate Similarity NPC326599
0.7576 Intermediate Similarity NPC97811
0.7574 Intermediate Similarity NPC10286
0.7574 Intermediate Similarity NPC213
0.7554 Intermediate Similarity NPC321133
0.7533 Intermediate Similarity NPC251439
0.7531 Intermediate Similarity NPC469505
0.7517 Intermediate Similarity NPC193528
0.7515 Intermediate Similarity NPC299806
0.7485 Intermediate Similarity NPC474470
0.7469 Intermediate Similarity NPC218614
0.7468 Intermediate Similarity NPC132771
0.7465 Intermediate Similarity NPC13020
0.7465 Intermediate Similarity NPC328267
0.7465 Intermediate Similarity NPC140359
0.7453 Intermediate Similarity NPC472923
0.7439 Intermediate Similarity NPC252960
0.7432 Intermediate Similarity NPC470441
0.7415 Intermediate Similarity NPC118419
0.7391 Intermediate Similarity NPC329640
0.7383 Intermediate Similarity NPC11147
0.7378 Intermediate Similarity NPC196091
0.7372 Intermediate Similarity NPC214239
0.7361 Intermediate Similarity NPC124776
0.7358 Intermediate Similarity NPC212699
0.7358 Intermediate Similarity NPC207675
0.7348 Intermediate Similarity NPC42383
0.7338 Intermediate Similarity NPC137096
0.7338 Intermediate Similarity NPC120075
0.7321 Intermediate Similarity NPC304675
0.7317 Intermediate Similarity NPC186617
0.7317 Intermediate Similarity NPC35345
0.731 Intermediate Similarity NPC323775
0.731 Intermediate Similarity NPC236347
0.7303 Intermediate Similarity NPC212850
0.7303 Intermediate Similarity NPC189724
0.7303 Intermediate Similarity NPC83289
0.7297 Intermediate Similarity NPC88667
0.7279 Intermediate Similarity NPC21890
0.7278 Intermediate Similarity NPC237044
0.7273 Intermediate Similarity NPC473693
0.7273 Intermediate Similarity NPC474858
0.7273 Intermediate Similarity NPC471568
0.7267 Intermediate Similarity NPC6570
0.7267 Intermediate Similarity NPC147091
0.7259 Intermediate Similarity NPC24777
0.7256 Intermediate Similarity NPC473502
0.7251 Intermediate Similarity NPC473562
0.725 Intermediate Similarity NPC2295
0.725 Intermediate Similarity NPC56635
0.725 Intermediate Similarity NPC477564
0.7239 Intermediate Similarity NPC4304
0.7237 Intermediate Similarity NPC241086
0.7237 Intermediate Similarity NPC328137
0.7237 Intermediate Similarity NPC318984
0.7237 Intermediate Similarity NPC317741
0.7237 Intermediate Similarity NPC197921
0.7237 Intermediate Similarity NPC318028
0.7237 Intermediate Similarity NPC282087
0.7237 Intermediate Similarity NPC259800
0.7235 Intermediate Similarity NPC474325
0.7235 Intermediate Similarity NPC329816
0.7233 Intermediate Similarity NPC277669
0.7233 Intermediate Similarity NPC76213
0.7226 Intermediate Similarity NPC294249
0.7219 Intermediate Similarity NPC475421
0.7215 Intermediate Similarity NPC207824
0.7215 Intermediate Similarity NPC60538
0.7215 Intermediate Similarity NPC469539
0.7215 Intermediate Similarity NPC469540
0.7203 Intermediate Similarity NPC474862
0.7203 Intermediate Similarity NPC211992
0.72 Intermediate Similarity NPC284855
0.72 Intermediate Similarity NPC282477
0.7197 Intermediate Similarity NPC324081
0.7195 Intermediate Similarity NPC254700
0.7193 Intermediate Similarity NPC474745
0.719 Intermediate Similarity NPC91953
0.7188 Intermediate Similarity NPC206372
0.7188 Intermediate Similarity NPC471073
0.7188 Intermediate Similarity NPC203424
0.7188 Intermediate Similarity NPC270811
0.7186 Intermediate Similarity NPC82533
0.7186 Intermediate Similarity NPC266176
0.7186 Intermediate Similarity NPC158148
0.7186 Intermediate Similarity NPC290759
0.7181 Intermediate Similarity NPC274732
0.7172 Intermediate Similarity NPC62101
0.7172 Intermediate Similarity NPC95733
0.7171 Intermediate Similarity NPC14600
0.7171 Intermediate Similarity NPC204848
0.7171 Intermediate Similarity NPC160607
0.7171 Intermediate Similarity NPC253429
0.7171 Intermediate Similarity NPC312770
0.7171 Intermediate Similarity NPC41473
0.7163 Intermediate Similarity NPC101503
0.7162 Intermediate Similarity NPC262641
0.7161 Intermediate Similarity NPC63628
0.7161 Intermediate Similarity NPC178466
0.7153 Intermediate Similarity NPC269340
0.7152 Intermediate Similarity NPC233650
0.7152 Intermediate Similarity NPC475828
0.7152 Intermediate Similarity NPC124433
0.7152 Intermediate Similarity NPC293871
0.7143 Intermediate Similarity NPC106551
0.7143 Intermediate Similarity NPC188867
0.7143 Intermediate Similarity NPC304761
0.7143 Intermediate Similarity NPC473993
0.7143 Intermediate Similarity NPC150254
0.7143 Intermediate Similarity NPC147000
0.7143 Intermediate Similarity NPC323204
0.7143 Intermediate Similarity NPC281686
0.7143 Intermediate Similarity NPC226778
0.7134 Intermediate Similarity NPC245974
0.7134 Intermediate Similarity NPC165797
0.7134 Intermediate Similarity NPC205167
0.7132 Intermediate Similarity NPC145638
0.7132 Intermediate Similarity NPC290566
0.7126 Intermediate Similarity NPC210140
0.7124 Intermediate Similarity NPC326860
0.7124 Intermediate Similarity NPC197239
0.7124 Intermediate Similarity NPC299583
0.7123 Intermediate Similarity NPC65310
0.7123 Intermediate Similarity NPC29477
0.7122 Intermediate Similarity NPC235250
0.7119 Intermediate Similarity NPC94499
0.7115 Intermediate Similarity NPC161155
0.7115 Intermediate Similarity NPC247298
0.7115 Intermediate Similarity NPC136951
0.7115 Intermediate Similarity NPC97004
0.7114 Intermediate Similarity NPC45191
0.7111 Intermediate Similarity NPC186469
0.7108 Intermediate Similarity NPC134858
0.7107 Intermediate Similarity NPC182119
0.7105 Intermediate Similarity NPC106606
0.7103 Intermediate Similarity NPC217277
0.7103 Intermediate Similarity NPC307020
0.7103 Intermediate Similarity NPC211218
0.7101 Intermediate Similarity NPC470739
0.7101 Intermediate Similarity NPC477640
0.7101 Intermediate Similarity NPC225597
0.7097 Intermediate Similarity NPC266741
0.7093 Intermediate Similarity NPC470112
0.7093 Intermediate Similarity NPC470903
0.7093 Intermediate Similarity NPC167763
0.709 Intermediate Similarity NPC473855
0.7083 Intermediate Similarity NPC475686
0.7083 Intermediate Similarity NPC58766
0.708 Intermediate Similarity NPC46844
0.7078 Intermediate Similarity NPC469360
0.7075 Intermediate Similarity NPC218323
0.7075 Intermediate Similarity NPC322366
0.7073 Intermediate Similarity NPC59028
0.7073 Intermediate Similarity NPC92191
0.7071 Intermediate Similarity NPC101139
0.707 Intermediate Similarity NPC97282
0.7069 Intermediate Similarity NPC475981
0.7069 Intermediate Similarity NPC474746
0.7063 Intermediate Similarity NPC274026
0.7055 Intermediate Similarity NPC20443
0.7055 Intermediate Similarity NPC146886
0.7055 Intermediate Similarity NPC60517
0.7051 Intermediate Similarity NPC81026
0.7042 Intermediate Similarity NPC329980
0.7042 Intermediate Similarity NPC85276
0.7041 Intermediate Similarity NPC471165
0.7041 Intermediate Similarity NPC474475
0.7041 Intermediate Similarity NPC474953
0.7039 Intermediate Similarity NPC67247
0.7037 Intermediate Similarity NPC233926
0.703 Intermediate Similarity NPC97072
0.703 Intermediate Similarity NPC249274
0.703 Intermediate Similarity NPC63931
0.703 Intermediate Similarity NPC215829
0.7027 Intermediate Similarity NPC153990
0.7027 Intermediate Similarity NPC11708
0.7027 Intermediate Similarity NPC16031
0.7027 Intermediate Similarity NPC296712
0.7027 Intermediate Similarity NPC161593
0.7027 Intermediate Similarity NPC145888

  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 NPC204546 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
0.8714 High Similarity NPD2239 Approved
0.8714 High Similarity NPD2240 Approved
0.8657 High Similarity NPD1818 Approved
0.8657 High Similarity NPD1819 Approved
0.8657 High Similarity NPD1820 Approved
0.8657 High Similarity NPD1817 Approved
0.8621 High Similarity NPD3536 Discontinued
0.8417 Intermediate Similarity NPD1423 Approved
0.8406 Intermediate Similarity NPD3166 Approved
0.8406 Intermediate Similarity NPD3180 Approved
0.8406 Intermediate Similarity NPD3165 Approved
0.8406 Intermediate Similarity NPD3179 Approved
0.8406 Intermediate Similarity NPD3164 Approved
0.8406 Intermediate Similarity NPD3167 Approved
0.8382 Intermediate Similarity NPD1794 Approved
0.8276 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.8239 Intermediate Similarity NPD3052 Approved
0.8239 Intermediate Similarity NPD3054 Approved
0.8214 Intermediate Similarity NPD3056 Clinical (unspecified phase)
0.8194 Intermediate Similarity NPD3175 Clinical (unspecified phase)
0.817 Intermediate Similarity NPD3465 Clinical (unspecified phase)
0.8158 Intermediate Similarity NPD6677 Suspended
0.8156 Intermediate Similarity NPD3162 Approved
0.8156 Intermediate Similarity NPD3163 Approved
0.8151 Intermediate Similarity NPD4162 Approved
0.8151 Intermediate Similarity NPD4237 Approved
0.8151 Intermediate Similarity NPD4236 Phase 3
0.8141 Intermediate Similarity NPD4666 Phase 3
0.8105 Intermediate Similarity NPD4018 Clinical (unspecified phase)
0.8079 Intermediate Similarity NPD3687 Approved
0.8079 Intermediate Similarity NPD3686 Approved
0.8077 Intermediate Similarity NPD5709 Phase 3
0.8067 Intermediate Similarity NPD2676 Approved
0.8067 Intermediate Similarity NPD2675 Approved
0.8028 Intermediate Similarity NPD5745 Approved
0.8014 Intermediate Similarity NPD5163 Phase 2
0.7972 Intermediate Similarity NPD3597 Clinical (unspecified phase)
0.7962 Intermediate Similarity NPD6315 Phase 2
0.7935 Intermediate Similarity NPD2978 Approved
0.7935 Intermediate Similarity NPD2977 Approved
0.7905 Intermediate Similarity NPD5062 Approved
0.7905 Intermediate Similarity NPD5061 Approved
0.7905 Intermediate Similarity NPD3060 Approved
0.7887 Intermediate Similarity NPD5746 Approved
0.7877 Intermediate Similarity NPD2154 Approved
0.7877 Intermediate Similarity NPD2156 Approved
0.7877 Intermediate Similarity NPD2155 Approved
0.7867 Intermediate Similarity NPD3122 Phase 3
0.7838 Intermediate Similarity NPD1372 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD2677 Approved
0.7786 Intermediate Similarity NPD196 Phase 1
0.774 Intermediate Similarity NPD2653 Approved
0.7721 Intermediate Similarity NPD317 Approved
0.7721 Intermediate Similarity NPD16 Approved
0.7721 Intermediate Similarity NPD856 Approved
0.7721 Intermediate Similarity NPD318 Approved
0.7703 Intermediate Similarity NPD6032 Approved
0.7682 Intermediate Similarity NPD5160 Discontinued
0.7676 Intermediate Similarity NPD558 Phase 2
0.7655 Intermediate Similarity NPD3531 Approved
0.7655 Intermediate Similarity NPD3532 Approved
0.7655 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7655 Intermediate Similarity NPD3530 Approved
0.7651 Intermediate Similarity NPD5865 Clinical (unspecified phase)
0.7647 Intermediate Similarity NPD2874 Phase 2
0.7647 Intermediate Similarity NPD6419 Discontinued
0.7647 Intermediate Similarity NPD5348 Clinical (unspecified phase)
0.7643 Intermediate Similarity NPD5356 Approved
0.7643 Intermediate Similarity NPD2562 Approved
0.7643 Intermediate Similarity NPD5355 Approved
0.7643 Intermediate Similarity NPD2561 Approved
0.7643 Intermediate Similarity NPD4227 Discontinued
0.763 Intermediate Similarity NPD593 Approved
0.763 Intermediate Similarity NPD595 Approved
0.7622 Intermediate Similarity NPD6620 Discovery
0.7613 Intermediate Similarity NPD4210 Discontinued
0.7609 Intermediate Similarity NPD1798 Approved
0.7609 Intermediate Similarity NPD1797 Approved
0.7586 Intermediate Similarity NPD601 Approved
0.7586 Intermediate Similarity NPD598 Approved
0.7586 Intermediate Similarity NPD1336 Approved
0.7586 Intermediate Similarity NPD597 Approved
0.7586 Intermediate Similarity NPD3374 Clinical (unspecified phase)
0.7582 Intermediate Similarity NPD1774 Approved
0.7578 Intermediate Similarity NPD2041 Clinical (unspecified phase)
0.7578 Intermediate Similarity NPD2042 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD3933 Discontinued
0.7576 Intermediate Similarity NPD5096 Phase 3
0.7576 Intermediate Similarity NPD5095 Phase 3
0.7562 Intermediate Similarity NPD8031 Discontinued
0.7554 Intermediate Similarity NPD2668 Approved
0.7554 Intermediate Similarity NPD2667 Approved
0.7534 Intermediate Similarity NPD1130 Approved
0.7534 Intermediate Similarity NPD1132 Approved
0.7534 Intermediate Similarity NPD1136 Approved
0.7532 Intermediate Similarity NPD3157 Approved
0.7532 Intermediate Similarity NPD3158 Phase 1
0.7529 Intermediate Similarity NPD3857 Clinical (unspecified phase)
0.7517 Intermediate Similarity NPD6179 Discontinued
0.75 Intermediate Similarity NPD3936 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD52 Approved
0.7484 Intermediate Similarity NPD7526 Approved
0.7484 Intermediate Similarity NPD7527 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD1133 Approved
0.7483 Intermediate Similarity NPD1135 Approved
0.7483 Intermediate Similarity NPD1131 Approved
0.7483 Intermediate Similarity NPD1134 Approved
0.7483 Intermediate Similarity NPD1129 Approved
0.7468 Intermediate Similarity NPD2541 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD2429 Approved
0.7465 Intermediate Similarity NPD2428 Approved
0.7465 Intermediate Similarity NPD3685 Discontinued
0.7448 Intermediate Similarity NPD2614 Approved
0.7448 Intermediate Similarity NPD596 Approved
0.7448 Intermediate Similarity NPD600 Approved
0.7434 Intermediate Similarity NPD2459 Approved
0.7434 Intermediate Similarity NPD2458 Approved
0.7434 Intermediate Similarity NPD2460 Phase 3
0.7432 Intermediate Similarity NPD555 Phase 2
0.7429 Intermediate Similarity NPD2556 Approved
0.7429 Intermediate Similarity NPD2554 Approved
0.7423 Intermediate Similarity NPD6107 Approved
0.7421 Intermediate Similarity NPD4433 Discontinued
0.7419 Intermediate Similarity NPD3985 Discontinued
0.7419 Intermediate Similarity NPD4661 Approved
0.7419 Intermediate Similarity NPD4662 Approved
0.7415 Intermediate Similarity NPD6407 Approved
0.7415 Intermediate Similarity NPD6405 Approved
0.741 Intermediate Similarity NPD316 Approved
0.7403 Intermediate Similarity NPD6667 Approved
0.7403 Intermediate Similarity NPD6666 Approved
0.7394 Intermediate Similarity NPD4575 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD2231 Phase 2
0.7394 Intermediate Similarity NPD2235 Phase 2
0.7391 Intermediate Similarity NPD4581 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD4579 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD823 Approved
0.7383 Intermediate Similarity NPD817 Approved
0.7375 Intermediate Similarity NPD5773 Approved
0.7375 Intermediate Similarity NPD5772 Approved
0.7372 Intermediate Similarity NPD3647 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD2203 Discontinued
0.7361 Intermediate Similarity NPD1770 Clinical (unspecified phase)
0.7343 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7342 Intermediate Similarity NPD2649 Approved
0.7342 Intermediate Similarity NPD2651 Approved
0.7342 Intermediate Similarity NPD3455 Phase 2
0.7338 Intermediate Similarity NPD9616 Approved
0.7338 Intermediate Similarity NPD9613 Approved
0.7338 Intermediate Similarity NPD9615 Approved
0.7338 Intermediate Similarity NPD5241 Discontinued
0.7337 Intermediate Similarity NPD7038 Approved
0.7337 Intermediate Similarity NPD7039 Approved
0.7333 Intermediate Similarity NPD1536 Approved
0.7325 Intermediate Similarity NPD4727 Phase 1
0.732 Intermediate Similarity NPD1416 Approved
0.7315 Intermediate Similarity NPD1341 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD9621 Approved
0.731 Intermediate Similarity NPD9620 Approved
0.731 Intermediate Similarity NPD3690 Phase 2
0.731 Intermediate Similarity NPD3691 Phase 2
0.731 Intermediate Similarity NPD9619 Approved
0.731 Intermediate Similarity NPD7018 Phase 2
0.7308 Intermediate Similarity NPD1771 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD3656 Approved
0.7297 Intermediate Similarity NPD2245 Discovery
0.7297 Intermediate Similarity NPD259 Phase 1
0.729 Intermediate Similarity NPD5295 Discontinued
0.7284 Intermediate Similarity NPD3075 Approved
0.7279 Intermediate Similarity NPD3136 Phase 2
0.7267 Intermediate Similarity NPD3528 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD2568 Approved
0.7266 Intermediate Similarity NPD3596 Phase 2
0.7262 Intermediate Similarity NPD42 Phase 2
0.7262 Intermediate Similarity NPD6042 Phase 2
0.7261 Intermediate Similarity NPD2236 Approved
0.726 Intermediate Similarity NPD2250 Discontinued
0.7259 Intermediate Similarity NPD551 Approved
0.7259 Intermediate Similarity NPD550 Approved
0.7256 Intermediate Similarity NPD2904 Discontinued
0.7255 Intermediate Similarity NPD7153 Discontinued
0.7255 Intermediate Similarity NPD2030 Discontinued
0.725 Intermediate Similarity NPD6072 Discontinued
0.7248 Intermediate Similarity NPD3062 Approved
0.7248 Intermediate Similarity NPD3061 Approved
0.7248 Intermediate Similarity NPD826 Approved
0.7248 Intermediate Similarity NPD3059 Approved
0.7248 Intermediate Similarity NPD825 Approved
0.7237 Intermediate Similarity NPD1538 Phase 1
0.7237 Intermediate Similarity NPD1537 Approved
0.7237 Intermediate Similarity NPD1519 Approved
0.7234 Intermediate Similarity NPD3049 Approved
0.723 Intermediate Similarity NPD1048 Approved
0.7225 Intermediate Similarity NPD3863 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD6582 Phase 2
0.7222 Intermediate Similarity NPD6583 Phase 3
0.7219 Intermediate Similarity NPD1521 Approved
0.7219 Intermediate Similarity NPD1520 Approved
0.7215 Intermediate Similarity NPD5976 Discontinued
0.7209 Intermediate Similarity NPD6851 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