Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC309279

*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

☑ 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
NPT1418 Individual Protein Anandamide amidohydrolase Homo sapiens Inhibition = 19.86 % PMID[482835]
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 79.4 nM PMID[482836]
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency n.a. 1258.9 nM PMID[482837]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 115.8 nM PMID[482837]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 21136.0 nM PMID[482838]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 5309.1 nM PMID[482838]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 7943.3 nM PMID[482837]
NPT2 Others Unspecified AC50 n.a. 1258.9 nM PMID[482839]
NPT2 Others Unspecified Ac50 n.a. 7.943 uM PMID[482839]
NPT2 Others Unspecified Ac50 n.a. 1.259 uM PMID[482839]
NPT2 Others Unspecified AC50 n.a. 7943.3 nM PMID[482839]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition index = 0.1876 n.a. PMID[482840]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -19.28 % PMID[482841]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Hit score = 0.1691 n.a. PMID[482842]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 15.92 % PMID[482843]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 0.23 % PMID[482844]
NPT20 Organism Candida albicans Candida albicans Inhibition = 3.16 % PMID[482845]
NPT85 Organism Filobasidiella neoformans Cryptococcus neoformans Inhibition = -1.72 % PMID[482845]
NPT19 Organism Escherichia coli Escherichia coli Inhibition = 2.85 % PMID[482845]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae Inhibition = 12.49 % PMID[482845]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition = 8.0 % PMID[482845]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii Inhibition = 19.95 % PMID[482845]
NPT2922 Organism Staphylococcus aureus subsp. aureus Staphylococcus aureus subsp. aureus Inhibition = 11.43 % PMID[482845]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[482846]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[482846]
NPT2 Others Unspecified Potency n.a. 11883.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13333.2 nM PubChem BioAssay data set

☑ 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 NPC309279 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
0.8421 Intermediate Similarity NPC208302
0.8272 Intermediate Similarity NPC192623
0.8205 Intermediate Similarity NPC108218
0.7927 Intermediate Similarity NPC170484
0.7831 Intermediate Similarity NPC121800
0.7805 Intermediate Similarity NPC224544
0.7667 Intermediate Similarity NPC245259
0.7654 Intermediate Similarity NPC189371
0.7647 Intermediate Similarity NPC73637
0.7647 Intermediate Similarity NPC323103
0.7647 Intermediate Similarity NPC103387
0.7647 Intermediate Similarity NPC121478
0.7619 Intermediate Similarity NPC164449
0.7619 Intermediate Similarity NPC127343
0.7619 Intermediate Similarity NPC184030
0.7564 Intermediate Similarity NPC239931
0.7564 Intermediate Similarity NPC82770
0.7564 Intermediate Similarity NPC78954
0.7558 Intermediate Similarity NPC270507
0.7529 Intermediate Similarity NPC117180
0.7528 Intermediate Similarity NPC325441
0.747 Intermediate Similarity NPC66655
0.7442 Intermediate Similarity NPC87299
0.7442 Intermediate Similarity NPC283012
0.7442 Intermediate Similarity NPC329319
0.7442 Intermediate Similarity NPC99394
0.7442 Intermediate Similarity NPC103326
0.7442 Intermediate Similarity NPC475199
0.7419 Intermediate Similarity NPC58674
0.7386 Intermediate Similarity NPC99482
0.7386 Intermediate Similarity NPC475710
0.7386 Intermediate Similarity NPC294134
0.7363 Intermediate Similarity NPC258627
0.7356 Intermediate Similarity NPC44830
0.7356 Intermediate Similarity NPC285773
0.7356 Intermediate Similarity NPC172984
0.7356 Intermediate Similarity NPC146703
0.7356 Intermediate Similarity NPC288903
0.7356 Intermediate Similarity NPC477770
0.7284 Intermediate Similarity NPC155429
0.7273 Intermediate Similarity NPC304538
0.7241 Intermediate Similarity NPC106313
0.7234 Intermediate Similarity NPC20142
0.7234 Intermediate Similarity NPC215351
0.7222 Intermediate Similarity NPC211237
0.7209 Intermediate Similarity NPC328178
0.7204 Intermediate Similarity NPC265521
0.7204 Intermediate Similarity NPC323164
0.7191 Intermediate Similarity NPC58616
0.7191 Intermediate Similarity NPC95965
0.7188 Intermediate Similarity NPC262826
0.7174 Intermediate Similarity NPC172128
0.7162 Intermediate Similarity NPC198841
0.7143 Intermediate Similarity NPC304760
0.7143 Intermediate Similarity NPC175393
0.7126 Intermediate Similarity NPC165212
0.7126 Intermediate Similarity NPC133050
0.7111 Intermediate Similarity NPC93843
0.7097 Intermediate Similarity NPC226438
0.7097 Intermediate Similarity NPC317645
0.7083 Intermediate Similarity NPC293628
0.7083 Intermediate Similarity NPC324569
0.7083 Intermediate Similarity NPC122493
0.7083 Intermediate Similarity NPC10781
0.7067 Intermediate Similarity NPC65873
0.7067 Intermediate Similarity NPC212114
0.7067 Intermediate Similarity NPC300345
0.7067 Intermediate Similarity NPC120441
0.7065 Intermediate Similarity NPC470877
0.7065 Intermediate Similarity NPC9822
0.7065 Intermediate Similarity NPC1793
0.7037 Intermediate Similarity NPC235059
0.7037 Intermediate Similarity NPC16190
0.7037 Intermediate Similarity NPC169222
0.7033 Intermediate Similarity NPC198747
0.7033 Intermediate Similarity NPC322387
0.7033 Intermediate Similarity NPC96625
0.7033 Intermediate Similarity NPC471638
0.7033 Intermediate Similarity NPC89377
0.7027 Intermediate Similarity NPC149436
0.7024 Intermediate Similarity NPC32203
0.7024 Intermediate Similarity NPC206800
0.701 Intermediate Similarity NPC226096
0.701 Intermediate Similarity NPC164514
0.701 Intermediate Similarity NPC107619
0.701 Intermediate Similarity NPC303611
0.701 Intermediate Similarity NPC108606
0.701 Intermediate Similarity NPC290515
0.6989 Remote Similarity NPC121872
0.6989 Remote Similarity NPC185501
0.6989 Remote Similarity NPC159178
0.6989 Remote Similarity NPC74936
0.6989 Remote Similarity NPC316108
0.6989 Remote Similarity NPC209764
0.6989 Remote Similarity NPC213156
0.6989 Remote Similarity NPC141139
0.6989 Remote Similarity NPC78041
0.6989 Remote Similarity NPC240108
0.6989 Remote Similarity NPC471307
0.6988 Remote Similarity NPC271437
0.6977 Remote Similarity NPC176228
0.6957 Remote Similarity NPC329064
0.6951 Remote Similarity NPC229235
0.6933 Remote Similarity NPC269586
0.6923 Remote Similarity NPC474211
0.6923 Remote Similarity NPC323007
0.6915 Remote Similarity NPC187725
0.6915 Remote Similarity NPC141607
0.6915 Remote Similarity NPC300017
0.6905 Remote Similarity NPC208075
0.69 Remote Similarity NPC164859
0.6897 Remote Similarity NPC469894
0.6897 Remote Similarity NPC167577
0.6897 Remote Similarity NPC78517
0.6893 Remote Similarity NPC114741
0.6893 Remote Similarity NPC182549
0.6889 Remote Similarity NPC168855
0.6882 Remote Similarity NPC173443
0.6882 Remote Similarity NPC199567
0.6882 Remote Similarity NPC220893
0.6882 Remote Similarity NPC231591
0.6875 Remote Similarity NPC161972
0.6875 Remote Similarity NPC303045
0.6867 Remote Similarity NPC326200
0.686 Remote Similarity NPC3672
0.686 Remote Similarity NPC287790
0.6854 Remote Similarity NPC14326
0.6835 Remote Similarity NPC50266
0.6832 Remote Similarity NPC47286
0.6813 Remote Similarity NPC3210
0.6813 Remote Similarity NPC474354
0.6809 Remote Similarity NPC274455
0.6809 Remote Similarity NPC86670
0.6809 Remote Similarity NPC70940
0.6804 Remote Similarity NPC3371
0.6804 Remote Similarity NPC25565
0.68 Remote Similarity NPC277704
0.68 Remote Similarity NPC327226
0.6795 Remote Similarity NPC248705
0.6795 Remote Similarity NPC150196
0.6795 Remote Similarity NPC54368
0.6795 Remote Similarity NPC246588
0.6795 Remote Similarity NPC210849
0.6795 Remote Similarity NPC310758
0.6795 Remote Similarity NPC238023
0.6795 Remote Similarity NPC135924
0.6782 Remote Similarity NPC50192
0.6774 Remote Similarity NPC477693
0.6774 Remote Similarity NPC477704
0.6771 Remote Similarity NPC138117
0.6771 Remote Similarity NPC23453
0.6771 Remote Similarity NPC471309
0.6771 Remote Similarity NPC325292
0.6768 Remote Similarity NPC12730
0.6753 Remote Similarity NPC8235
0.6753 Remote Similarity NPC114327
0.6753 Remote Similarity NPC36357
0.6742 Remote Similarity NPC89950
0.6742 Remote Similarity NPC303245
0.6739 Remote Similarity NPC243166
0.6737 Remote Similarity NPC119631
0.6737 Remote Similarity NPC79917
0.6737 Remote Similarity NPC220596
0.6735 Remote Similarity NPC475439
0.6735 Remote Similarity NPC473501
0.6735 Remote Similarity NPC311242
0.6709 Remote Similarity NPC22786
0.6709 Remote Similarity NPC66517
0.6709 Remote Similarity NPC71009
0.6709 Remote Similarity NPC29680
0.6707 Remote Similarity NPC311343
0.6706 Remote Similarity NPC113000
0.6706 Remote Similarity NPC112609
0.6706 Remote Similarity NPC122327
0.6703 Remote Similarity NPC95429
0.6702 Remote Similarity NPC104216
0.6701 Remote Similarity NPC206764
0.6699 Remote Similarity NPC327481
0.6667 Remote Similarity NPC113326
0.6667 Remote Similarity NPC150254
0.6667 Remote Similarity NPC475954
0.6667 Remote Similarity NPC148060
0.6667 Remote Similarity NPC298023
0.6667 Remote Similarity NPC147062
0.6667 Remote Similarity NPC226778
0.6667 Remote Similarity NPC147000
0.6667 Remote Similarity NPC128645
0.6667 Remote Similarity NPC169110
0.6667 Remote Similarity NPC224610
0.6667 Remote Similarity NPC175852
0.6667 Remote Similarity NPC210529
0.6667 Remote Similarity NPC314690
0.6667 Remote Similarity NPC88267
0.6667 Remote Similarity NPC155393
0.6667 Remote Similarity NPC160548
0.6667 Remote Similarity NPC74458
0.6667 Remote Similarity NPC194390
0.6667 Remote Similarity NPC304761
0.6634 Remote Similarity NPC318154
0.6633 Remote Similarity NPC313650

  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 NPC309279 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
0.9024 High Similarity NPD531 Approved
0.7816 Intermediate Similarity NPD9538 Approved
0.7529 Intermediate Similarity NPD226 Approved
0.75 Intermediate Similarity NPD1066 Discontinued
0.75 Intermediate Similarity NPD3719 Approved
0.75 Intermediate Similarity NPD3718 Approved
0.7475 Intermediate Similarity NPD9532 Phase 3
0.7473 Intermediate Similarity NPD530 Approved
0.747 Intermediate Similarity NPD9294 Approved
0.7381 Intermediate Similarity NPD225 Approved
0.7381 Intermediate Similarity NPD227 Approved
0.7356 Intermediate Similarity NPD9491 Approved
0.7333 Intermediate Similarity NPD1101 Approved
0.7234 Intermediate Similarity NPD4814 Discontinued
0.71 Intermediate Similarity NPD794 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD9490 Approved
0.7083 Intermediate Similarity NPD1076 Approved
0.7083 Intermediate Similarity NPD9566 Approved
0.7053 Intermediate Similarity NPD3772 Phase 3
0.7033 Intermediate Similarity NPD4793 Discontinued
0.7024 Intermediate Similarity NPD9716 Approved
0.7021 Intermediate Similarity NPD752 Approved
0.7021 Intermediate Similarity NPD1814 Approved
0.7021 Intermediate Similarity NPD1812 Approved
0.701 Intermediate Similarity NPD9611 Approved
0.701 Intermediate Similarity NPD253 Approved
0.701 Intermediate Similarity NPD9609 Approved
0.701 Intermediate Similarity NPD9612 Approved
0.6989 Remote Similarity NPD3673 Approved
0.6989 Remote Similarity NPD3672 Approved
0.697 Remote Similarity NPD1737 Approved
0.697 Remote Similarity NPD1736 Approved
0.697 Remote Similarity NPD1735 Approved
0.6962 Remote Similarity NPD173 Clinical (unspecified phase)
0.6947 Remote Similarity NPD719 Approved
0.6947 Remote Similarity NPD1409 Phase 3
0.6947 Remote Similarity NPD720 Approved
0.6932 Remote Similarity NPD9250 Approved
0.6916 Remote Similarity NPD7508 Discontinued
0.6882 Remote Similarity NPD5346 Phase 2
0.6882 Remote Similarity NPD1629 Approved
0.6882 Remote Similarity NPD800 Approved
0.6882 Remote Similarity NPD689 Discontinued
0.6882 Remote Similarity NPD5347 Phase 2
0.6882 Remote Similarity NPD1628 Approved
0.6875 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6867 Remote Similarity NPD292 Approved
0.6867 Remote Similarity NPD294 Approved
0.6842 Remote Similarity NPD6690 Approved
0.6842 Remote Similarity NPD159 Clinical (unspecified phase)
0.6829 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6827 Remote Similarity NPD9713 Approved
0.6809 Remote Similarity NPD1090 Approved
0.6809 Remote Similarity NPD1089 Approved
0.6809 Remote Similarity NPD1086 Approved
0.6768 Remote Similarity NPD1067 Discontinued
0.6765 Remote Similarity NPD1040 Phase 2
0.6737 Remote Similarity NPD1239 Approved
0.6735 Remote Similarity NPD1875 Phase 1
0.6706 Remote Similarity NPD80 Approved
0.6706 Remote Similarity NPD9591 Approved
0.6706 Remote Similarity NPD9589 Approved
0.6706 Remote Similarity NPD505 Clinical (unspecified phase)
0.6706 Remote Similarity NPD9593 Approved
0.6706 Remote Similarity NPD9590 Approved
0.6706 Remote Similarity NPD9588 Approved
0.6706 Remote Similarity NPD9592 Approved
0.6706 Remote Similarity NPD9594 Approved
0.6701 Remote Similarity NPD7343 Discovery
0.6701 Remote Similarity NPD7344 Phase 1
0.6699 Remote Similarity NPD467 Phase 1
0.6667 Remote Similarity NPD1087 Approved
0.6667 Remote Similarity NPD10 Approved
0.6667 Remote Similarity NPD1724 Approved
0.6667 Remote Similarity NPD310 Approved
0.6667 Remote Similarity NPD311 Approved
0.6667 Remote Similarity NPD309 Approved
0.6667 Remote Similarity NPD5926 Approved
0.6667 Remote Similarity NPD9495 Approved
0.6667 Remote Similarity NPD314 Approved
0.6667 Remote Similarity NPD1088 Approved
0.6667 Remote Similarity NPD315 Approved
0.6635 Remote Similarity NPD1401 Approved
0.6634 Remote Similarity NPD9722 Approved
0.6634 Remote Similarity NPD9721 Approved
0.6634 Remote Similarity NPD4119 Approved
0.6633 Remote Similarity NPD1989 Approved
0.6625 Remote Similarity NPD675 Discontinued
0.66 Remote Similarity NPD9712 Approved
0.6598 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6598 Remote Similarity NPD1080 Approved
0.6593 Remote Similarity NPD3971 Phase 1
0.6588 Remote Similarity NPD9728 Phase 1
0.6569 Remote Similarity NPD6647 Phase 2
0.6535 Remote Similarity NPD4760 Clinical (unspecified phase)
0.6531 Remote Similarity NPD1693 Approved
0.6531 Remote Similarity NPD688 Clinical (unspecified phase)
0.6509 Remote Similarity NPD9380 Clinical (unspecified phase)
0.65 Remote Similarity NPD4117 Approved
0.65 Remote Similarity NPD9273 Approved
0.65 Remote Similarity NPD9711 Approved
0.65 Remote Similarity NPD9710 Approved
0.6489 Remote Similarity NPD1282 Approved
0.6476 Remote Similarity NPD6406 Approved
0.6471 Remote Similarity NPD854 Approved
0.6471 Remote Similarity NPD4719 Phase 2
0.6471 Remote Similarity NPD855 Approved
0.6471 Remote Similarity NPD1540 Approved
0.6465 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6455 Remote Similarity NPD1348 Approved
0.6452 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6442 Remote Similarity NPD5717 Approved
0.6436 Remote Similarity NPD7798 Approved
0.6429 Remote Similarity NPD4479 Discontinued
0.6408 Remote Similarity NPD5765 Approved
0.6408 Remote Similarity NPD1542 Approved
0.6408 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6404 Remote Similarity NPD79 Approved
0.6404 Remote Similarity NPD293 Approved
0.6404 Remote Similarity NPD295 Approved
0.6404 Remote Similarity NPD9393 Approved
0.6404 Remote Similarity NPD9397 Approved
0.6404 Remote Similarity NPD9564 Approved
0.6404 Remote Similarity NPD296 Approved
0.6404 Remote Similarity NPD9563 Approved
0.64 Remote Similarity NPD1566 Phase 3
0.64 Remote Similarity NPD1565 Approved
0.64 Remote Similarity NPD1564 Approved
0.6381 Remote Similarity NPD2551 Approved
0.6381 Remote Similarity NPD6685 Approved
0.6381 Remote Similarity NPD5705 Approved
0.6381 Remote Similarity NPD2559 Approved
0.6381 Remote Similarity NPD5706 Approved
0.6381 Remote Similarity NPD5704 Approved
0.6373 Remote Similarity NPD2555 Approved
0.6373 Remote Similarity NPD2553 Approved
0.6373 Remote Similarity NPD2558 Approved
0.6373 Remote Similarity NPD2549 Approved
0.6373 Remote Similarity NPD2552 Approved
0.6373 Remote Similarity NPD2657 Approved
0.6373 Remote Similarity NPD2550 Approved
0.6372 Remote Similarity NPD770 Discontinued
0.6364 Remote Similarity NPD2933 Approved
0.6364 Remote Similarity NPD2934 Approved
0.6354 Remote Similarity NPD9249 Phase 1
0.6346 Remote Similarity NPD9610 Approved
0.6346 Remote Similarity NPD9608 Approved
0.6333 Remote Similarity NPD589 Approved
0.6333 Remote Similarity NPD590 Approved
0.633 Remote Similarity NPD821 Approved
0.6316 Remote Similarity NPD187 Approved
0.6311 Remote Similarity NPD4189 Approved
0.6311 Remote Similarity NPD4188 Approved
0.6311 Remote Similarity NPD5716 Approved
0.6306 Remote Similarity NPD709 Approved
0.63 Remote Similarity NPD2507 Clinical (unspecified phase)
0.63 Remote Similarity NPD2859 Approved
0.63 Remote Similarity NPD2860 Approved
0.6296 Remote Similarity NPD189 Phase 3
0.6296 Remote Similarity NPD188 Approved
0.6289 Remote Similarity NPD9256 Approved
0.6289 Remote Similarity NPD9258 Approved
0.6286 Remote Similarity NPD5048 Discontinued
0.6286 Remote Similarity NPD999 Phase 2
0.6286 Remote Similarity NPD1018 Approved
0.6283 Remote Similarity NPD2217 Approved
0.6283 Remote Similarity NPD2218 Phase 2
0.6277 Remote Similarity NPD111 Approved
0.6275 Remote Similarity NPD3097 Clinical (unspecified phase)
0.6275 Remote Similarity NPD1238 Approved
0.6275 Remote Similarity NPD2066 Phase 3
0.6273 Remote Similarity NPD1656 Phase 2
0.6273 Remote Similarity NPD2652 Approved
0.6273 Remote Similarity NPD2650 Approved
0.6264 Remote Similarity NPD260 Discontinued
0.6264 Remote Similarity NPD1617 Discontinued
0.6263 Remote Similarity NPD845 Approved
0.6263 Remote Similarity NPD1563 Approved
0.6239 Remote Similarity NPD6912 Phase 3
0.6239 Remote Similarity NPD3651 Discontinued
0.6239 Remote Similarity NPD969 Suspended
0.6238 Remote Similarity NPD2487 Clinical (unspecified phase)
0.6238 Remote Similarity NPD528 Clinical (unspecified phase)
0.6216 Remote Similarity NPD9618 Approved
0.6216 Remote Similarity NPD9614 Approved
0.6211 Remote Similarity NPD9257 Approved
0.6211 Remote Similarity NPD9259 Approved
0.6207 Remote Similarity NPD5618 Discontinued
0.6207 Remote Similarity NPD3603 Phase 3
0.6204 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6204 Remote Similarity NPD4233 Approved
0.6204 Remote Similarity NPD551 Approved
0.6204 Remote Similarity NPD1752 Approved
0.6204 Remote Similarity NPD4234 Approved
0.6204 Remote Similarity NPD1756 Approved
0.6204 Remote Similarity NPD550 Approved
0.62 Remote Similarity NPD1432 Clinical (unspecified phase)
0.619 Remote Similarity NPD5909 Discontinued
0.619 Remote Similarity NPD179 Clinical (unspecified phase)
0.619 Remote Similarity NPD1237 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