Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC314114

*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
NPT1569 Individual Protein Chymotrypsin C Homo sapiens Inhibition = 95.0 % PMID[485970]
NPT5013 Individual Protein Chymase Homo sapiens Ki = 13.1 nM PMID[485971]
NPT1569 Individual Protein Chymotrypsin C Homo sapiens Ki = 9.36 nM PMID[485971]
NPT5013 Individual Protein Chymase Homo sapiens Ki = 13.1 nM PMID[485972]
NPT1569 Individual Protein Chymotrypsin C Homo sapiens Ki = 9.36 nM PMID[485972]
NPT5013 Individual Protein Chymase Homo sapiens IC50 = 43.0 nM PMID[485973]
NPT5013 Individual Protein Chymase Homo sapiens IC50 = 9.36 nM PMID[485975]
NPT2 Others Unspecified Selectivity = 0.715 n.a. PMID[485972]
NPT2 Others Unspecified IC50 = 5700.0 nM PMID[485974]
NPT2 Others Unspecified IC50 = 0.31 nM PMID[485975]

☑ 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 NPC314114 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
0.8978 High Similarity NPC314835
0.8667 High Similarity NPC477937
0.8322 Intermediate Similarity NPC132636
0.7771 Intermediate Similarity NPC1390
0.7771 Intermediate Similarity NPC62104
0.7761 Intermediate Similarity NPC474584
0.7707 Intermediate Similarity NPC324850
0.766 Intermediate Similarity NPC35996
0.7612 Intermediate Similarity NPC319579
0.7607 Intermediate Similarity NPC274198
0.7607 Intermediate Similarity NPC198254
0.7582 Intermediate Similarity NPC311658
0.7578 Intermediate Similarity NPC22883
0.7578 Intermediate Similarity NPC5719
0.7578 Intermediate Similarity NPC210377
0.7578 Intermediate Similarity NPC217804
0.7531 Intermediate Similarity NPC15068
0.753 Intermediate Similarity NPC196243
0.7518 Intermediate Similarity NPC71684
0.7517 Intermediate Similarity NPC111428
0.75 Intermediate Similarity NPC276506
0.75 Intermediate Similarity NPC300443
0.7485 Intermediate Similarity NPC63040
0.7391 Intermediate Similarity NPC469243
0.7362 Intermediate Similarity NPC223207
0.7357 Intermediate Similarity NPC470545
0.7356 Intermediate Similarity NPC61332
0.7356 Intermediate Similarity NPC240130
0.7338 Intermediate Similarity NPC197470
0.7338 Intermediate Similarity NPC209509
0.7317 Intermediate Similarity NPC304074
0.7317 Intermediate Similarity NPC290755
0.7317 Intermediate Similarity NPC471771
0.7313 Intermediate Similarity NPC327481
0.731 Intermediate Similarity NPC47667
0.7305 Intermediate Similarity NPC314992
0.7305 Intermediate Similarity NPC470546
0.7299 Intermediate Similarity NPC329011
0.7297 Intermediate Similarity NPC255447
0.7286 Intermediate Similarity NPC470544
0.7284 Intermediate Similarity NPC475544
0.7279 Intermediate Similarity NPC311753
0.7241 Intermediate Similarity NPC94862
0.7234 Intermediate Similarity NPC169328
0.7233 Intermediate Similarity NPC473341
0.7229 Intermediate Similarity NPC280022
0.7226 Intermediate Similarity NPC315266
0.7222 Intermediate Similarity NPC24617
0.7193 Intermediate Similarity NPC153554
0.719 Intermediate Similarity NPC239762
0.719 Intermediate Similarity NPC163392
0.719 Intermediate Similarity NPC48202
0.7183 Intermediate Similarity NPC310467
0.7178 Intermediate Similarity NPC114806
0.7178 Intermediate Similarity NPC471527
0.7172 Intermediate Similarity NPC6975
0.7163 Intermediate Similarity NPC2265
0.7162 Intermediate Similarity NPC473322
0.7143 Intermediate Similarity NPC469903
0.7143 Intermediate Similarity NPC473580
0.7135 Intermediate Similarity NPC119652
0.7135 Intermediate Similarity NPC302715
0.7135 Intermediate Similarity NPC97526
0.7134 Intermediate Similarity NPC73655
0.7125 Intermediate Similarity NPC122590
0.7111 Intermediate Similarity NPC67043
0.7097 Intermediate Similarity NPC161069
0.709 Intermediate Similarity NPC164859
0.7083 Intermediate Similarity NPC200964
0.7075 Intermediate Similarity NPC101719
0.7059 Intermediate Similarity NPC471264
0.7059 Intermediate Similarity NPC471265
0.7052 Intermediate Similarity NPC473404
0.7034 Intermediate Similarity NPC202521
0.7013 Intermediate Similarity NPC92784
0.7013 Intermediate Similarity NPC470884
0.7013 Intermediate Similarity NPC476133
0.7013 Intermediate Similarity NPC178662
0.7013 Intermediate Similarity NPC98424
0.7007 Intermediate Similarity NPC222466
0.7 Intermediate Similarity NPC200589
0.7 Intermediate Similarity NPC475532
0.6981 Remote Similarity NPC105717
0.697 Remote Similarity NPC469902
0.6968 Remote Similarity NPC214988
0.6966 Remote Similarity NPC478015
0.6966 Remote Similarity NPC477061
0.6966 Remote Similarity NPC45777
0.6966 Remote Similarity NPC476990
0.6966 Remote Similarity NPC478014
0.6966 Remote Similarity NPC478016
0.6962 Remote Similarity NPC262077
0.6959 Remote Similarity NPC4974
0.6959 Remote Similarity NPC165285
0.6948 Remote Similarity NPC127741
0.6944 Remote Similarity NPC237420
0.6943 Remote Similarity NPC52748
0.6943 Remote Similarity NPC476978
0.6937 Remote Similarity NPC2501
0.6928 Remote Similarity NPC267237
0.6923 Remote Similarity NPC263493
0.6923 Remote Similarity NPC269398
0.6918 Remote Similarity NPC138775
0.6908 Remote Similarity NPC246913
0.6908 Remote Similarity NPC326966
0.6901 Remote Similarity NPC33742
0.6899 Remote Similarity NPC5620
0.6886 Remote Similarity NPC471052
0.6886 Remote Similarity NPC471051
0.6886 Remote Similarity NPC471053
0.6879 Remote Similarity NPC77905
0.6879 Remote Similarity NPC168861
0.6879 Remote Similarity NPC139326
0.6871 Remote Similarity NPC252878
0.6866 Remote Similarity NPC12730
0.686 Remote Similarity NPC17698
0.6842 Remote Similarity NPC130309
0.6824 Remote Similarity NPC129486
0.6824 Remote Similarity NPC469904
0.6824 Remote Similarity NPC66490
0.6824 Remote Similarity NPC46427
0.6818 Remote Similarity NPC248283
0.6818 Remote Similarity NPC141050
0.6816 Remote Similarity NPC102959
0.681 Remote Similarity NPC286551
0.6802 Remote Similarity NPC306804
0.6793 Remote Similarity NPC477552
0.6793 Remote Similarity NPC477550
0.6792 Remote Similarity NPC313867
0.6792 Remote Similarity NPC316008
0.679 Remote Similarity NPC7817
0.679 Remote Similarity NPC475168
0.6778 Remote Similarity NPC60516
0.6776 Remote Similarity NPC325651
0.6772 Remote Similarity NPC197682
0.677 Remote Similarity NPC471821
0.677 Remote Similarity NPC471820
0.6766 Remote Similarity NPC469901
0.6766 Remote Similarity NPC473003
0.6755 Remote Similarity NPC319766
0.6753 Remote Similarity NPC287401
0.6752 Remote Similarity NPC476259
0.675 Remote Similarity NPC314358
0.6747 Remote Similarity NPC197743
0.6747 Remote Similarity NPC297145
0.6735 Remote Similarity NPC190663
0.6731 Remote Similarity NPC68865
0.673 Remote Similarity NPC314388
0.673 Remote Similarity NPC315283
0.6728 Remote Similarity NPC129666
0.6721 Remote Similarity NPC477632
0.6721 Remote Similarity NPC477638
0.672 Remote Similarity NPC477551
0.6716 Remote Similarity NPC293628
0.6716 Remote Similarity NPC10781
0.6716 Remote Similarity NPC122493
0.6713 Remote Similarity NPC276949
0.6713 Remote Similarity NPC35850
0.6711 Remote Similarity NPC474082
0.6711 Remote Similarity NPC175726
0.6709 Remote Similarity NPC168113
0.669 Remote Similarity NPC315276
0.669 Remote Similarity NPC14672
0.669 Remote Similarity NPC285926
0.6689 Remote Similarity NPC273830
0.6688 Remote Similarity NPC325479
0.6687 Remote Similarity NPC322878
0.6686 Remote Similarity NPC473001
0.6667 Remote Similarity NPC176226
0.6667 Remote Similarity NPC473002
0.6667 Remote Similarity NPC224610
0.6667 Remote Similarity NPC22746
0.6667 Remote Similarity NPC113326
0.6667 Remote Similarity NPC194390
0.6667 Remote Similarity NPC470902
0.6667 Remote Similarity NPC88267
0.6648 Remote Similarity NPC194671
0.6648 Remote Similarity NPC269750
0.6647 Remote Similarity NPC189116
0.6647 Remote Similarity NPC89831
0.6647 Remote Similarity NPC63931
0.6646 Remote Similarity NPC268841
0.6646 Remote Similarity NPC307357
0.6646 Remote Similarity NPC162104
0.6646 Remote Similarity NPC46098
0.6645 Remote Similarity NPC199738
0.6645 Remote Similarity NPC210950
0.6644 Remote Similarity NPC160493
0.6642 Remote Similarity NPC25565
0.6629 Remote Similarity NPC50016
0.6622 Remote Similarity NPC80150
0.6609 Remote Similarity NPC273755
0.6609 Remote Similarity NPC137627
0.6605 Remote Similarity NPC16188
0.6604 Remote Similarity NPC469427
0.6604 Remote Similarity NPC469426
0.6595 Remote Similarity NPC477639
0.6593 Remote Similarity NPC473501
0.6593 Remote Similarity NPC475439
0.6593 Remote Similarity NPC324569

  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 NPC314114 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
0.8235 Intermediate Similarity NPD7495 Discontinued
0.8194 Intermediate Similarity NPD6901 Phase 3
0.8027 Intermediate Similarity NPD8076 Discontinued
0.8 Intermediate Similarity NPD4782 Clinical (unspecified phase)
0.7883 Intermediate Similarity NPD4504 Clinical (unspecified phase)
0.774 Intermediate Similarity NPD4791 Clinical (unspecified phase)
0.7733 Intermediate Similarity NPD5341 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD3632 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD8019 Approved
0.7532 Intermediate Similarity NPD8290 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD4677 Discontinued
0.7467 Intermediate Similarity NPD6852 Discontinued
0.7452 Intermediate Similarity NPD7523 Phase 3
0.7448 Intermediate Similarity NPD5339 Clinical (unspecified phase)
0.7338 Intermediate Similarity NPD1348 Approved
0.7324 Intermediate Similarity NPD7342 Discontinued
0.731 Intermediate Similarity NPD5367 Discontinued
0.7305 Intermediate Similarity NPD2218 Phase 2
0.7305 Intermediate Similarity NPD2217 Approved
0.7296 Intermediate Similarity NPD6670 Clinical (unspecified phase)
0.726 Intermediate Similarity NPD6302 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD5581 Approved
0.7237 Intermediate Similarity NPD6294 Approved
0.7237 Intermediate Similarity NPD6295 Approved
0.7237 Intermediate Similarity NPD8154 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD3908 Approved
0.719 Intermediate Similarity NPD5301 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD7728 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD6073 Approved
0.717 Intermediate Similarity NPD6078 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD7828 Discontinued
0.7162 Intermediate Similarity NPD3040 Approved
0.7152 Intermediate Similarity NPD5323 Approved
0.7152 Intermediate Similarity NPD4153 Approved
0.7152 Intermediate Similarity NPD6088 Approved
0.7152 Intermediate Similarity NPD5296 Approved
0.7134 Intermediate Similarity NPD8323 Discontinued
0.7114 Intermediate Similarity NPD6359 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD5263 Approved
0.7101 Intermediate Similarity NPD3642 Approved
0.7101 Intermediate Similarity NPD3643 Approved
0.7101 Intermediate Similarity NPD3644 Approved
0.7095 Intermediate Similarity NPD4151 Approved
0.7055 Intermediate Similarity NPD3072 Approved
0.7055 Intermediate Similarity NPD3071 Approved
0.7055 Intermediate Similarity NPD5108 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD3073 Approved
0.7047 Intermediate Similarity NPD4177 Approved
0.7047 Intermediate Similarity NPD4175 Approved
0.7039 Intermediate Similarity NPD6623 Phase 3
0.703 Intermediate Similarity NPD6646 Discontinued
0.7027 Intermediate Similarity NPD3606 Clinical (unspecified phase)
0.702 Intermediate Similarity NPD5299 Approved
0.7006 Intermediate Similarity NPD8303 Discontinued
0.6994 Remote Similarity NPD7463 Clinical (unspecified phase)
0.6993 Remote Similarity NPD4757 Clinical (unspecified phase)
0.6988 Remote Similarity NPD4565 Clinical (unspecified phase)
0.6988 Remote Similarity NPD4564 Clinical (unspecified phase)
0.6986 Remote Similarity NPD4706 Clinical (unspecified phase)
0.6986 Remote Similarity NPD4761 Approved
0.6986 Remote Similarity NPD4762 Approved
0.6972 Remote Similarity NPD7508 Discontinued
0.6954 Remote Similarity NPD6919 Clinical (unspecified phase)
0.6951 Remote Similarity NPD7749 Clinical (unspecified phase)
0.6948 Remote Similarity NPD5725 Approved
0.6948 Remote Similarity NPD8172 Phase 2
0.6948 Remote Similarity NPD8173 Phase 2
0.6939 Remote Similarity NPD2584 Suspended
0.6928 Remote Similarity NPD8265 Approved
0.6919 Remote Similarity NPD8022 Clinical (unspecified phase)
0.6918 Remote Similarity NPD2956 Clinical (unspecified phase)
0.6918 Remote Similarity NPD2887 Clinical (unspecified phase)
0.6903 Remote Similarity NPD4214 Discontinued
0.6897 Remote Similarity NPD5981 Approved
0.6894 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6887 Remote Similarity NPD4676 Approved
0.6883 Remote Similarity NPD8643 Discontinued
0.6859 Remote Similarity NPD6865 Phase 2
0.6859 Remote Similarity NPD6864 Phase 2
0.6835 Remote Similarity NPD6681 Discovery
0.6831 Remote Similarity NPD1371 Approved
0.6831 Remote Similarity NPD1370 Approved
0.6831 Remote Similarity NPD1374 Approved
0.6831 Remote Similarity NPD1373 Approved
0.6818 Remote Similarity NPD8416 Discontinued
0.6792 Remote Similarity NPD6860 Clinical (unspecified phase)
0.6776 Remote Similarity NPD4125 Approved
0.6774 Remote Similarity NPD7113 Clinical (unspecified phase)
0.6772 Remote Similarity NPD7720 Phase 2
0.6768 Remote Similarity NPD7836 Clinical (unspecified phase)
0.6753 Remote Similarity NPD7634 Clinical (unspecified phase)
0.6752 Remote Similarity NPD4158 Clinical (unspecified phase)
0.675 Remote Similarity NPD7066 Clinical (unspecified phase)
0.6748 Remote Similarity NPD7613 Discontinued
0.6728 Remote Similarity NPD6631 Clinical (unspecified phase)
0.6716 Remote Similarity NPD9566 Approved
0.6708 Remote Similarity NPD6552 Clinical (unspecified phase)
0.6707 Remote Similarity NPD4517 Clinical (unspecified phase)
0.6706 Remote Similarity NPD7591 Clinical (unspecified phase)
0.669 Remote Similarity NPD5162 Approved
0.6689 Remote Similarity NPD2585 Clinical (unspecified phase)
0.6687 Remote Similarity NPD7267 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6809 Clinical (unspecified phase)
0.6667 Remote Similarity NPD747 Discontinued
0.6667 Remote Similarity NPD3519 Discontinued
0.6645 Remote Similarity NPD3608 Clinical (unspecified phase)
0.6645 Remote Similarity NPD5747 Discontinued
0.6643 Remote Similarity NPD6038 Clinical (unspecified phase)
0.6627 Remote Similarity NPD7080 Clinical (unspecified phase)
0.6626 Remote Similarity NPD5613 Approved
0.6626 Remote Similarity NPD5614 Approved
0.6625 Remote Similarity NPD6119 Clinical (unspecified phase)
0.6623 Remote Similarity NPD3136 Phase 2
0.6619 Remote Similarity NPD1040 Phase 2
0.6605 Remote Similarity NPD7602 Clinical (unspecified phase)
0.6604 Remote Similarity NPD7450 Phase 2
0.6571 Remote Similarity NPD6613 Clinical (unspecified phase)
0.6566 Remote Similarity NPD8315 Phase 1
0.6558 Remote Similarity NPD7979 Clinical (unspecified phase)
0.6545 Remote Similarity NPD6689 Clinical (unspecified phase)
0.6538 Remote Similarity NPD3561 Clinical (unspecified phase)
0.6538 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6536 Remote Similarity NPD3604 Clinical (unspecified phase)
0.6532 Remote Similarity NPD6839 Clinical (unspecified phase)
0.6531 Remote Similarity NPD7522 Discontinued
0.65 Remote Similarity NPD4172 Approved
0.65 Remote Similarity NPD4173 Approved
0.6488 Remote Similarity NPD8417 Discontinued
0.6486 Remote Similarity NPD6093 Discontinued
0.6481 Remote Similarity NPD5265 Approved
0.6481 Remote Similarity NPD5264 Approved
0.6478 Remote Similarity NPD4126 Approved
0.6474 Remote Similarity NPD1329 Clinical (unspecified phase)
0.6474 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6474 Remote Similarity NPD1330 Phase 2
0.6474 Remote Similarity NPD8162 Phase 2
0.6467 Remote Similarity NPD3881 Discontinued
0.6465 Remote Similarity NPD8271 Discontinued
0.6463 Remote Similarity NPD4576 Approved
0.6463 Remote Similarity NPD4574 Approved
0.6461 Remote Similarity NPD5774 Approved
0.6461 Remote Similarity NPD5775 Approved
0.646 Remote Similarity NPD3625 Discontinued
0.645 Remote Similarity NPD7105 Phase 1
0.645 Remote Similarity NPD7091 Discontinued
0.6442 Remote Similarity NPD5298 Clinical (unspecified phase)
0.6438 Remote Similarity NPD6867 Clinical (unspecified phase)
0.6438 Remote Similarity NPD7062 Discontinued
0.6438 Remote Similarity NPD6866 Clinical (unspecified phase)
0.6429 Remote Similarity NPD7744 Clinical (unspecified phase)
0.6421 Remote Similarity NPD7817 Phase 1
0.6418 Remote Similarity NPD1814 Approved
0.6418 Remote Similarity NPD1812 Approved
0.6415 Remote Similarity NPD3528 Clinical (unspecified phase)
0.641 Remote Similarity NPD4738 Phase 2
0.6407 Remote Similarity NPD5982 Phase 2
0.6405 Remote Similarity NPD5577 Clinical (unspecified phase)
0.6405 Remote Similarity NPD5578 Approved
0.6404 Remote Similarity NPD3992 Approved
0.6404 Remote Similarity NPD3994 Approved
0.6404 Remote Similarity NPD3993 Approved
0.6404 Remote Similarity NPD3991 Approved
0.6404 Remote Similarity NPD3996 Approved
0.6404 Remote Similarity NPD3995 Approved
0.64 Remote Similarity NPD2350 Clinical (unspecified phase)
0.64 Remote Similarity NPD7608 Discontinued
0.6395 Remote Similarity NPD8026 Phase 1
0.6389 Remote Similarity NPD5927 Discontinued
0.6386 Remote Similarity NPD5941 Approved
0.6386 Remote Similarity NPD5942 Approved
0.6384 Remote Similarity NPD5200 Clinical (unspecified phase)
0.6382 Remote Similarity NPD3880 Clinical (unspecified phase)
0.638 Remote Similarity NPD5024 Approved
0.6378 Remote Similarity NPD5042 Phase 1
0.6376 Remote Similarity NPD4479 Discontinued
0.6369 Remote Similarity NPD3997 Approved
0.6369 Remote Similarity NPD3999 Approved
0.6369 Remote Similarity NPD3998 Approved
0.6364 Remote Similarity NPD3029 Clinical (unspecified phase)
0.6358 Remote Similarity NPD4152 Approved
0.6358 Remote Similarity NPD7978 Discontinued
0.6353 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6348 Remote Similarity NPD4091 Approved
0.6346 Remote Similarity NPD5202 Clinical (unspecified phase)
0.6346 Remote Similarity NPD2613 Approved
0.6343 Remote Similarity NPD7484 Phase 3
0.6343 Remote Similarity NPD7485 Phase 3
0.6341 Remote Similarity NPD1967 Approved
0.6341 Remote Similarity NPD1968 Approved
0.6339 Remote Similarity NPD6967 Phase 2
0.6335 Remote Similarity NPD7973 Discontinued
0.6333 Remote Similarity NPD1922 Discontinued
0.6331 Remote Similarity NPD2603 Clinical (unspecified phase)
0.6329 Remote Similarity NPD8118 Discontinued
0.6325 Remote Similarity NPD3987 Approved
0.6325 Remote Similarity NPD3988 Approved
0.6325 Remote Similarity NPD7892 Clinical (unspecified phase)
0.6325 Remote Similarity NPD7088 Discontinued
0.6324 Remote Similarity NPD7617 Discontinued
0.6316 Remote Similarity NPD2612 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