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: NPC253476

*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
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 31622.8 nM PMID[521298]
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 28183.8 nM PMID[521298]
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 28183.8 nM PMID[521298]
NPT501 Individual Protein Alpha-galactosidase A Homo sapiens Potency = 50118.7 nM PMID[521298]
NPT737 Cell Line HUVEC Homo sapiens Activity = 24.55 % PMID[521300]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 28183.8 nM PMID[521298]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 90.95 % PMID[521299]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 100.36 % PMID[521299]
NPT2 Others Unspecified Potency n.a. 11220.2 nM PMID[521298]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[521301]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[521301]

☑ 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 NPC253476 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
0.9394 High Similarity NPC43477
0.9308 High Similarity NPC173295
0.896 High Similarity NPC130931
0.8571 High Similarity NPC314098
0.8538 High Similarity NPC226794
0.8284 Intermediate Similarity NPC122235
0.8273 Intermediate Similarity NPC181527
0.8217 Intermediate Similarity NPC229353
0.8214 Intermediate Similarity NPC242933
0.8125 Intermediate Similarity NPC259678
0.8092 Intermediate Similarity NPC150323
0.8088 Intermediate Similarity NPC194562
0.7972 Intermediate Similarity NPC472241
0.7943 Intermediate Similarity NPC159722
0.7941 Intermediate Similarity NPC72473
0.7941 Intermediate Similarity NPC58827
0.7941 Intermediate Similarity NPC307437
0.7926 Intermediate Similarity NPC205946
0.7895 Intermediate Similarity NPC27904
0.7808 Intermediate Similarity NPC472242
0.7806 Intermediate Similarity NPC182131
0.7792 Intermediate Similarity NPC189116
0.777 Intermediate Similarity NPC300596
0.777 Intermediate Similarity NPC237649
0.7718 Intermediate Similarity NPC144691
0.7708 Intermediate Similarity NPC472243
0.7698 Intermediate Similarity NPC477432
0.7687 Intermediate Similarity NPC179605
0.7687 Intermediate Similarity NPC279385
0.7664 Intermediate Similarity NPC472244
0.7664 Intermediate Similarity NPC470343
0.763 Intermediate Similarity NPC103292
0.7607 Intermediate Similarity NPC470317
0.7569 Intermediate Similarity NPC43218
0.7561 Intermediate Similarity NPC471742
0.755 Intermediate Similarity NPC314223
0.75 Intermediate Similarity NPC172170
0.7484 Intermediate Similarity NPC471778
0.7483 Intermediate Similarity NPC241392
0.7481 Intermediate Similarity NPC177684
0.7481 Intermediate Similarity NPC291962
0.7452 Intermediate Similarity NPC204867
0.7445 Intermediate Similarity NPC268534
0.7426 Intermediate Similarity NPC112373
0.7426 Intermediate Similarity NPC258531
0.7426 Intermediate Similarity NPC161956
0.7421 Intermediate Similarity NPC470971
0.7407 Intermediate Similarity NPC471743
0.7397 Intermediate Similarity NPC319645
0.7391 Intermediate Similarity NPC254698
0.7383 Intermediate Similarity NPC130797
0.7372 Intermediate Similarity NPC257490
0.7361 Intermediate Similarity NPC316104
0.7361 Intermediate Similarity NPC162417
0.7357 Intermediate Similarity NPC314278
0.7357 Intermediate Similarity NPC322433
0.7343 Intermediate Similarity NPC476689
0.7343 Intermediate Similarity NPC476685
0.7343 Intermediate Similarity NPC476687
0.7337 Intermediate Similarity NPC313293
0.7329 Intermediate Similarity NPC287358
0.7324 Intermediate Similarity NPC472245
0.7321 Intermediate Similarity NPC278434
0.7319 Intermediate Similarity NPC39818
0.7296 Intermediate Similarity NPC471130
0.7278 Intermediate Similarity NPC88970
0.7254 Intermediate Similarity NPC209389
0.7211 Intermediate Similarity NPC316574
0.7181 Intermediate Similarity NPC316202
0.717 Intermediate Similarity NPC199737
0.7168 Intermediate Similarity NPC21483
0.7168 Intermediate Similarity NPC198205
0.7164 Intermediate Similarity NPC57051
0.7152 Intermediate Similarity NPC36495
0.7143 Intermediate Similarity NPC311054
0.7143 Intermediate Similarity NPC112752
0.7133 Intermediate Similarity NPC150863
0.7133 Intermediate Similarity NPC301702
0.7117 Intermediate Similarity NPC292265
0.7114 Intermediate Similarity NPC181526
0.7114 Intermediate Similarity NPC314252
0.7113 Intermediate Similarity NPC250476
0.7102 Intermediate Similarity NPC90358
0.7102 Intermediate Similarity NPC107828
0.7099 Intermediate Similarity NPC37584
0.7086 Intermediate Similarity NPC198390
0.7083 Intermediate Similarity NPC314431
0.7083 Intermediate Similarity NPC280807
0.7067 Intermediate Similarity NPC2823
0.7066 Intermediate Similarity NPC475685
0.7059 Intermediate Similarity NPC146370
0.7059 Intermediate Similarity NPC478039
0.7048 Intermediate Similarity NPC219848
0.7047 Intermediate Similarity NPC315224
0.7039 Intermediate Similarity NPC323798
0.7034 Intermediate Similarity NPC316746
0.7034 Intermediate Similarity NPC231382
0.703 Intermediate Similarity NPC470548
0.7022 Intermediate Similarity NPC176371
0.7022 Intermediate Similarity NPC136573
0.7006 Intermediate Similarity NPC256268
0.7 Intermediate Similarity NPC93653
0.7 Intermediate Similarity NPC322644
0.6994 Remote Similarity NPC138370
0.6982 Remote Similarity NPC243058
0.6974 Remote Similarity NPC308197
0.6974 Remote Similarity NPC314287
0.6972 Remote Similarity NPC192533
0.6964 Remote Similarity NPC298320
0.6957 Remote Similarity NPC257763
0.6954 Remote Similarity NPC471164
0.6951 Remote Similarity NPC472118
0.6941 Remote Similarity NPC203635
0.6928 Remote Similarity NPC314186
0.6928 Remote Similarity NPC475594
0.6923 Remote Similarity NPC13526
0.6909 Remote Similarity NPC474814
0.6909 Remote Similarity NPC112336
0.6909 Remote Similarity NPC318183
0.6903 Remote Similarity NPC315829
0.6889 Remote Similarity NPC475223
0.6887 Remote Similarity NPC315051
0.6886 Remote Similarity NPC475607
0.6871 Remote Similarity NPC299582
0.6867 Remote Similarity NPC122553
0.686 Remote Similarity NPC90415
0.6857 Remote Similarity NPC226143
0.6851 Remote Similarity NPC475448
0.6851 Remote Similarity NPC246983
0.6845 Remote Similarity NPC474081
0.6839 Remote Similarity NPC83111
0.6833 Remote Similarity NPC471944
0.6829 Remote Similarity NPC41717
0.6821 Remote Similarity NPC473815
0.6821 Remote Similarity NPC238412
0.6818 Remote Similarity NPC67043
0.681 Remote Similarity NPC313757
0.6797 Remote Similarity NPC253423
0.677 Remote Similarity NPC61013
0.677 Remote Similarity NPC123241
0.6766 Remote Similarity NPC177261
0.6752 Remote Similarity NPC242000
0.6748 Remote Similarity NPC293458
0.6744 Remote Similarity NPC229242
0.6736 Remote Similarity NPC317758
0.6733 Remote Similarity NPC300299
0.6728 Remote Similarity NPC193410
0.6727 Remote Similarity NPC472114
0.6727 Remote Similarity NPC472115
0.672 Remote Similarity NPC62765
0.6706 Remote Similarity NPC474815
0.6706 Remote Similarity NPC475761
0.6706 Remote Similarity NPC474041
0.6705 Remote Similarity NPC282103
0.6705 Remote Similarity NPC203628
0.6692 Remote Similarity NPC217621
0.6692 Remote Similarity NPC476198
0.6687 Remote Similarity NPC248117
0.6685 Remote Similarity NPC202812
0.6667 Remote Similarity NPC184437
0.6667 Remote Similarity NPC283810
0.6648 Remote Similarity NPC5630
0.6647 Remote Similarity NPC9475
0.6647 Remote Similarity NPC97584
0.6628 Remote Similarity NPC197335
0.6627 Remote Similarity NPC303225
0.6626 Remote Similarity NPC471122
0.6624 Remote Similarity NPC167400
0.6621 Remote Similarity NPC285394
0.6617 Remote Similarity NPC38262
0.6611 Remote Similarity NPC316282
0.6608 Remote Similarity NPC99043
0.6608 Remote Similarity NPC218594
0.6607 Remote Similarity NPC126676
0.6607 Remote Similarity NPC469671
0.6604 Remote Similarity NPC473329
0.6603 Remote Similarity NPC136002
0.6595 Remote Similarity NPC225400
0.6591 Remote Similarity NPC316405
0.6591 Remote Similarity NPC25458
0.6591 Remote Similarity NPC304873
0.6591 Remote Similarity NPC477998
0.659 Remote Similarity NPC314659
0.6589 Remote Similarity NPC61944
0.6588 Remote Similarity NPC8467
0.6587 Remote Similarity NPC223595
0.6587 Remote Similarity NPC167724
0.6587 Remote Similarity NPC224970
0.6585 Remote Similarity NPC472102
0.6585 Remote Similarity NPC474058
0.6585 Remote Similarity NPC309531
0.6575 Remote Similarity NPC474916
0.6573 Remote Similarity NPC206109
0.6573 Remote Similarity NPC114039
0.657 Remote Similarity NPC85613
0.6559 Remote Similarity NPC470786
0.6559 Remote Similarity NPC472538
0.6559 Remote Similarity NPC471155
0.6556 Remote Similarity NPC303214
0.655 Remote Similarity NPC14849

  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 NPC253476 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
0.8971 High Similarity NPD1625 Approved
0.8897 High Similarity NPD1189 Approved
0.8676 High Similarity NPD1626 Approved
0.8652 High Similarity NPD4888 Discontinued
0.8531 High Similarity NPD1230 Approved
0.8092 Intermediate Similarity NPD9272 Approved
0.8082 Intermediate Similarity NPD2737 Clinical (unspecified phase)
0.8079 Intermediate Similarity NPD1210 Approved
0.7933 Intermediate Similarity NPD2836 Approved
0.7891 Intermediate Similarity NPD4161 Discontinued
0.7823 Intermediate Similarity NPD1801 Approved
0.7823 Intermediate Similarity NPD1802 Approved
0.7815 Intermediate Similarity NPD1211 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD1208 Approved
0.777 Intermediate Similarity NPD7528 Approved
0.7692 Intermediate Similarity NPD2670 Approved
0.7682 Intermediate Similarity NPD5086 Approved
0.7674 Intermediate Similarity NPD9508 Approved
0.7664 Intermediate Similarity NPD1574 Approved
0.7639 Intermediate Similarity NPD3170 Approved
0.7609 Intermediate Similarity NPD553 Approved
0.7609 Intermediate Similarity NPD552 Approved
0.7609 Intermediate Similarity NPD9567 Approved
0.7532 Intermediate Similarity NPD212 Discontinued
0.7468 Intermediate Similarity NPD2672 Discontinued
0.7431 Intermediate Similarity NPD2791 Discontinued
0.7431 Intermediate Similarity NPD1228 Phase 2
0.7413 Intermediate Similarity NPD1527 Phase 2
0.7397 Intermediate Similarity NPD1110 Approved
0.7397 Intermediate Similarity NPD1109 Approved
0.7396 Intermediate Similarity NPD5042 Phase 1
0.7375 Intermediate Similarity NPD1839 Phase 1
0.7372 Intermediate Similarity NPD9692 Approved
0.7372 Intermediate Similarity NPD9693 Approved
0.7365 Intermediate Similarity NPD6414 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD2365 Approved
0.7357 Intermediate Similarity NPD9540 Approved
0.7348 Intermediate Similarity NPD181 Approved
0.7346 Intermediate Similarity NPD5466 Approved
0.7329 Intermediate Similarity NPD1913 Phase 1
0.7325 Intermediate Similarity NPD4311 Approved
0.7315 Intermediate Similarity NPD2820 Phase 3
0.7312 Intermediate Similarity NPD2037 Approved
0.729 Intermediate Similarity NPD1514 Discontinued
0.7273 Intermediate Similarity NPD1070 Approved
0.7273 Intermediate Similarity NPD486 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1069 Approved
0.7248 Intermediate Similarity NPD167 Phase 2
0.7248 Intermediate Similarity NPD168 Phase 1
0.7234 Intermediate Similarity NPD1593 Approved
0.723 Intermediate Similarity NPD1209 Approved
0.723 Intermediate Similarity NPD1205 Approved
0.7214 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7214 Intermediate Similarity NPD9539 Approved
0.7214 Intermediate Similarity NPD9541 Approved
0.7211 Intermediate Similarity NPD9279 Approved
0.7188 Intermediate Similarity NPD5430 Discontinued
0.7181 Intermediate Similarity NPD9278 Suspended
0.7181 Intermediate Similarity NPD9275 Approved
0.7181 Intermediate Similarity NPD9276 Approved
0.7181 Intermediate Similarity NPD9477 Approved
0.7181 Intermediate Similarity NPD9274 Approved
0.7169 Intermediate Similarity NPD4330 Approved
0.7169 Intermediate Similarity NPD4329 Approved
0.716 Intermediate Similarity NPD2369 Discontinued
0.7152 Intermediate Similarity NPD5498 Phase 2
0.7152 Intermediate Similarity NPD3792 Approved
0.7143 Intermediate Similarity NPD1360 Approved
0.7134 Intermediate Similarity NPD2359 Approved
0.7133 Intermediate Similarity NPD75 Approved
0.7133 Intermediate Similarity NPD9277 Approved
0.7117 Intermediate Similarity NPD2432 Approved
0.7117 Intermediate Similarity NPD2431 Approved
0.7108 Intermediate Similarity NPD3782 Discontinued
0.7099 Intermediate Similarity NPD2454 Approved
0.7099 Intermediate Similarity NPD2455 Approved
0.7095 Intermediate Similarity NPD1532 Approved
0.7095 Intermediate Similarity NPD4077 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD1640 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD2361 Approved
0.7086 Intermediate Similarity NPD5024 Approved
0.7086 Intermediate Similarity NPD4430 Phase 2
0.7078 Intermediate Similarity NPD1664 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD3434 Clinical (unspecified phase)
0.7055 Intermediate Similarity NPD1541 Approved
0.7052 Intermediate Similarity NPD5937 Approved
0.7047 Intermediate Similarity NPD700 Approved
0.7047 Intermediate Similarity NPD12 Approved
0.7047 Intermediate Similarity NPD699 Approved
0.7047 Intermediate Similarity NPD13 Approved
0.7047 Intermediate Similarity NPD697 Approved
0.7044 Intermediate Similarity NPD33 Approved
0.7044 Intermediate Similarity NPD4393 Approved
0.7032 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD1206 Approved
0.7027 Intermediate Similarity NPD1207 Approved
0.7014 Intermediate Similarity NPD766 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD1781 Discontinued
0.7013 Intermediate Similarity NPD1553 Approved
0.7012 Intermediate Similarity NPD1165 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD2360 Approved
0.7 Intermediate Similarity NPD1123 Approved
0.7 Intermediate Similarity NPD2506 Approved
0.7 Intermediate Similarity NPD1079 Discontinued
0.7 Intermediate Similarity NPD1124 Approved
0.6993 Remote Similarity NPD6017 Discontinued
0.6975 Remote Similarity NPD1168 Approved
0.6954 Remote Similarity NPD3625 Discontinued
0.6939 Remote Similarity NPD441 Approved
0.6923 Remote Similarity NPD3471 Approved
0.6923 Remote Similarity NPD5748 Phase 2
0.6923 Remote Similarity NPD3470 Approved
0.6919 Remote Similarity NPD4948 Discontinued
0.6918 Remote Similarity NPD1619 Phase 3
0.6913 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6892 Remote Similarity NPD1531 Approved
0.689 Remote Similarity NPD2404 Discontinued
0.689 Remote Similarity NPD2821 Approved
0.6887 Remote Similarity NPD989 Approved
0.6886 Remote Similarity NPD2083 Clinical (unspecified phase)
0.6882 Remote Similarity NPD3253 Clinical (unspecified phase)
0.6879 Remote Similarity NPD7855 Clinical (unspecified phase)
0.6864 Remote Similarity NPD5445 Approved
0.6863 Remote Similarity NPD4464 Clinical (unspecified phase)
0.6863 Remote Similarity NPD1195 Approved
0.6859 Remote Similarity NPD5942 Approved
0.6859 Remote Similarity NPD5941 Approved
0.6857 Remote Similarity NPD7570 Approved
0.6857 Remote Similarity NPD7569 Approved
0.6855 Remote Similarity NPD3684 Discontinued
0.6853 Remote Similarity NPD661 Approved
0.6853 Remote Similarity NPD655 Approved
0.6853 Remote Similarity NPD660 Approved
0.6853 Remote Similarity NPD657 Approved
0.6849 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6849 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6848 Remote Similarity NPD1161 Approved
0.6846 Remote Similarity NPD1071 Clinical (unspecified phase)
0.6839 Remote Similarity NPD5928 Phase 1
0.6832 Remote Similarity NPD2427 Approved
0.6831 Remote Similarity NPD518 Clinical (unspecified phase)
0.6828 Remote Similarity NPD698 Approved
0.6828 Remote Similarity NPD701 Approved
0.6826 Remote Similarity NPD5919 Clinical (unspecified phase)
0.6824 Remote Similarity NPD2950 Approved
0.6824 Remote Similarity NPD2949 Approved
0.6821 Remote Similarity NPD6483 Approved
0.6821 Remote Similarity NPD6484 Approved
0.6818 Remote Similarity NPD1196 Approved
0.6807 Remote Similarity NPD5727 Clinical (unspecified phase)
0.6806 Remote Similarity NPD2199 Approved
0.6806 Remote Similarity NPD2198 Approved
0.6791 Remote Similarity NPD476 Approved
0.6788 Remote Similarity NPD1175 Approved
0.6788 Remote Similarity NPD3468 Approved
0.6781 Remote Similarity NPD663 Approved
0.6781 Remote Similarity NPD656 Approved
0.6781 Remote Similarity NPD659 Approved
0.6781 Remote Similarity NPD662 Approved
0.6781 Remote Similarity NPD658 Approved
0.6772 Remote Similarity NPD3277 Phase 3
0.6767 Remote Similarity NPD1065 Approved
0.6767 Remote Similarity NPD1064 Approved
0.676 Remote Similarity NPD5856 Discontinued
0.6757 Remote Similarity NPD9471 Clinical (unspecified phase)
0.6755 Remote Similarity NPD4214 Discontinued
0.6755 Remote Similarity NPD6342 Discontinued
0.6755 Remote Similarity NPD6636 Phase 3
0.675 Remote Similarity NPD1092 Approved
0.675 Remote Similarity NPD1093 Approved
0.6747 Remote Similarity NPD3376 Clinical (unspecified phase)
0.6747 Remote Similarity NPD5183 Approved
0.6747 Remote Similarity NPD5186 Approved
0.6744 Remote Similarity NPD4412 Phase 2
0.6744 Remote Similarity NPD5923 Phase 1
0.6733 Remote Similarity NPD2331 Discontinued
0.672 Remote Similarity NPD9258 Approved
0.672 Remote Similarity NPD9256 Approved
0.6711 Remote Similarity NPD1595 Approved
0.6711 Remote Similarity NPD1594 Phase 3
0.6711 Remote Similarity NPD1874 Clinical (unspecified phase)
0.671 Remote Similarity NPD6506 Clinical (unspecified phase)
0.671 Remote Similarity NPD2387 Approved
0.6708 Remote Similarity NPD7105 Phase 1
0.6707 Remote Similarity NPD3776 Discontinued
0.6707 Remote Similarity NPD1631 Approved
0.6705 Remote Similarity NPD6163 Clinical (unspecified phase)
0.669 Remote Similarity NPD6320 Approved
0.6688 Remote Similarity NPD1543 Discontinued
0.6688 Remote Similarity NPD6768 Approved
0.6687 Remote Similarity NPD3229 Phase 2
0.6686 Remote Similarity NPD1544 Phase 1
0.6667 Remote Similarity NPD1371 Approved
0.6667 Remote Similarity NPD1370 Approved
0.6667 Remote Similarity NPD5997 Discontinued
0.6667 Remote Similarity NPD1373 Approved
0.6667 Remote Similarity NPD5185 Approved
0.6667 Remote Similarity NPD4668 Phase 2
0.6667 Remote Similarity NPD5184 Approved
0.6667 Remote Similarity NPD1374 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