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Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC314098

*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
NPT1158 Individual Protein NAD-dependent deacetylase sirtuin 2 Homo sapiens Inhibition = 30.3 % PMID[507641]
NPT1046 Individual Protein NAD-dependent deacetylase sirtuin 1 Homo sapiens Inhibition = 25.3 % PMID[507641]
NPT35 Others n.a. LogD = 1.28 n.a. PMID[507640]
NPT29 Organism Rattus norvegicus Rattus norvegicus Log M = 0.08 n.a. PMID[507640]
NPT29 Organism Rattus norvegicus Rattus norvegicus Log M = 0.17 n.a. PMID[507640]
NPT2 Others Unspecified MIC = 200000.0 nM PMID[507641]

☑ 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 NPC314098 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
0.8968 High Similarity NPC205946
0.8806 High Similarity NPC242933
0.872 High Similarity NPC150323
0.8571 High Similarity NPC253476
0.8527 High Similarity NPC470343
0.8527 High Similarity NPC472244
0.8321 Intermediate Similarity NPC314278
0.8261 Intermediate Similarity NPC472243
0.8071 Intermediate Similarity NPC43477
0.8058 Intermediate Similarity NPC319645
0.8016 Intermediate Similarity NPC57051
0.8014 Intermediate Similarity NPC472241
0.7984 Intermediate Similarity NPC229353
0.7971 Intermediate Similarity NPC173295
0.7926 Intermediate Similarity NPC150863
0.7868 Intermediate Similarity NPC472245
0.7868 Intermediate Similarity NPC280807
0.7868 Intermediate Similarity NPC314431
0.7863 Intermediate Similarity NPC130931
0.7847 Intermediate Similarity NPC472242
0.7793 Intermediate Similarity NPC478039
0.7792 Intermediate Similarity NPC470971
0.774 Intermediate Similarity NPC315829
0.7655 Intermediate Similarity NPC314186
0.7652 Intermediate Similarity NPC226143
0.7635 Intermediate Similarity NPC144691
0.7517 Intermediate Similarity NPC301702
0.75 Intermediate Similarity NPC226794
0.7468 Intermediate Similarity NPC27904
0.7391 Intermediate Similarity NPC322433
0.7372 Intermediate Similarity NPC204867
0.7358 Intermediate Similarity NPC318183
0.7351 Intermediate Similarity NPC314223
0.731 Intermediate Similarity NPC315224
0.731 Intermediate Similarity NPC181527
0.7308 Intermediate Similarity NPC199737
0.729 Intermediate Similarity NPC36495
0.7286 Intermediate Similarity NPC122235
0.7241 Intermediate Similarity NPC287358
0.723 Intermediate Similarity NPC478040
0.7212 Intermediate Similarity NPC470317
0.72 Intermediate Similarity NPC259678
0.7181 Intermediate Similarity NPC323798
0.717 Intermediate Similarity NPC472114
0.717 Intermediate Similarity NPC472115
0.7169 Intermediate Similarity NPC471742
0.7134 Intermediate Similarity NPC474058
0.7132 Intermediate Similarity NPC177684
0.7132 Intermediate Similarity NPC291962
0.7122 Intermediate Similarity NPC317758
0.7114 Intermediate Similarity NPC308197
0.7113 Intermediate Similarity NPC194562
0.7089 Intermediate Similarity NPC253667
0.7089 Intermediate Similarity NPC35510
0.708 Intermediate Similarity NPC161956
0.708 Intermediate Similarity NPC258531
0.708 Intermediate Similarity NPC112373
0.7037 Intermediate Similarity NPC112336
0.7037 Intermediate Similarity NPC474814
0.7037 Intermediate Similarity NPC292265
0.7029 Intermediate Similarity NPC257490
0.7021 Intermediate Similarity NPC250476
0.7007 Intermediate Similarity NPC159722
0.7007 Intermediate Similarity NPC316574
0.6977 Remote Similarity NPC476198
0.6975 Remote Similarity NPC471778
0.6972 Remote Similarity NPC72473
0.6972 Remote Similarity NPC307437
0.6972 Remote Similarity NPC58827
0.696 Remote Similarity NPC253423
0.6959 Remote Similarity NPC83111
0.6959 Remote Similarity NPC313293
0.6957 Remote Similarity NPC182131
0.6957 Remote Similarity NPC41717
0.6946 Remote Similarity NPC288305
0.6944 Remote Similarity NPC231382
0.6941 Remote Similarity NPC473815
0.6937 Remote Similarity NPC189116
0.6937 Remote Similarity NPC313757
0.6918 Remote Similarity NPC322644
0.6913 Remote Similarity NPC181526
0.6913 Remote Similarity NPC315051
0.6913 Remote Similarity NPC314252
0.6905 Remote Similarity NPC229242
0.6899 Remote Similarity NPC61013
0.6899 Remote Similarity NPC38262
0.6899 Remote Similarity NPC153694
0.6899 Remote Similarity NPC123241
0.6899 Remote Similarity NPC211525
0.6894 Remote Similarity NPC471130
0.6886 Remote Similarity NPC298320
0.6885 Remote Similarity NPC62765
0.6883 Remote Similarity NPC300596
0.6883 Remote Similarity NPC237649
0.6883 Remote Similarity NPC242000
0.6875 Remote Similarity NPC88970
0.6875 Remote Similarity NPC477432
0.6857 Remote Similarity NPC39818
0.6855 Remote Similarity NPC193410
0.685 Remote Similarity NPC217621
0.6848 Remote Similarity NPC470548
0.6828 Remote Similarity NPC316746
0.6826 Remote Similarity NPC474815
0.6813 Remote Similarity NPC248117
0.679 Remote Similarity NPC299582
0.6779 Remote Similarity NPC122553
0.6779 Remote Similarity NPC43218
0.677 Remote Similarity NPC293458
0.6765 Remote Similarity NPC207851
0.6763 Remote Similarity NPC5630
0.6753 Remote Similarity NPC146370
0.675 Remote Similarity NPC148468
0.675 Remote Similarity NPC471122
0.675 Remote Similarity NPC263709
0.675 Remote Similarity NPC97380
0.675 Remote Similarity NPC243673
0.675 Remote Similarity NPC63210
0.675 Remote Similarity NPC310403
0.6747 Remote Similarity NPC303225
0.6747 Remote Similarity NPC475594
0.6746 Remote Similarity NPC61944
0.6744 Remote Similarity NPC25458
0.6744 Remote Similarity NPC304873
0.6733 Remote Similarity NPC238412
0.6724 Remote Similarity NPC203628
0.6714 Remote Similarity NPC179605
0.6714 Remote Similarity NPC279385
0.6708 Remote Similarity NPC93653
0.6707 Remote Similarity NPC475607
0.6707 Remote Similarity NPC471743
0.6686 Remote Similarity NPC475685
0.6686 Remote Similarity NPC160381
0.6667 Remote Similarity NPC14849
0.6667 Remote Similarity NPC474081
0.6667 Remote Similarity NPC103292
0.6667 Remote Similarity NPC303214
0.6667 Remote Similarity NPC476231
0.6646 Remote Similarity NPC278887
0.6645 Remote Similarity NPC85443
0.6645 Remote Similarity NPC167400
0.6643 Remote Similarity NPC192533
0.6643 Remote Similarity NPC285394
0.663 Remote Similarity NPC57398
0.6627 Remote Similarity NPC99043
0.6627 Remote Similarity NPC218594
0.6624 Remote Similarity NPC241392
0.662 Remote Similarity NPC26285
0.6617 Remote Similarity NPC172170
0.6615 Remote Similarity NPC284477
0.6609 Remote Similarity NPC183805
0.6607 Remote Similarity NPC84347
0.6606 Remote Similarity NPC223595
0.6606 Remote Similarity NPC167724
0.6606 Remote Similarity NPC224970
0.6605 Remote Similarity NPC315368
0.6601 Remote Similarity NPC13696
0.6597 Remote Similarity NPC474926
0.6591 Remote Similarity NPC105899
0.659 Remote Similarity NPC194040
0.6589 Remote Similarity NPC228435
0.6585 Remote Similarity NPC471124
0.6585 Remote Similarity NPC52059
0.6585 Remote Similarity NPC470069
0.6577 Remote Similarity NPC184437
0.657 Remote Similarity NPC97584
0.6568 Remote Similarity NPC219848
0.6565 Remote Similarity NPC255676
0.6564 Remote Similarity NPC475983
0.6562 Remote Similarity NPC161827
0.6557 Remote Similarity NPC318107
0.6556 Remote Similarity NPC281104
0.6554 Remote Similarity NPC476689
0.6554 Remote Similarity NPC476685
0.6554 Remote Similarity NPC476687
0.6548 Remote Similarity NPC328611
0.6548 Remote Similarity NPC248862
0.6538 Remote Similarity NPC282895
0.6536 Remote Similarity NPC141454
0.6535 Remote Similarity NPC130398
0.6532 Remote Similarity NPC241025
0.6529 Remote Similarity NPC474041
0.6529 Remote Similarity NPC182057
0.6529 Remote Similarity NPC475761
0.6529 Remote Similarity NPC256268
0.6529 Remote Similarity NPC131450
0.6529 Remote Similarity NPC147298
0.6527 Remote Similarity NPC273532
0.6527 Remote Similarity NPC249614
0.6516 Remote Similarity NPC130797
0.6514 Remote Similarity NPC316405
0.6512 Remote Similarity NPC243058
0.6509 Remote Similarity NPC129624
0.6507 Remote Similarity NPC305717
0.6503 Remote Similarity NPC268534
0.65 Remote Similarity NPC478076
0.6497 Remote Similarity NPC114039
0.6497 Remote Similarity NPC206109
0.6493 Remote Similarity NPC249811
0.6493 Remote Similarity NPC37584
0.6488 Remote Similarity NPC191310

  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 NPC314098 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
0.8939 High Similarity NPD2670 Approved
0.872 High Similarity NPD9272 Approved
0.844 Intermediate Similarity NPD4161 Discontinued
0.8369 Intermediate Similarity NPD1802 Approved
0.8369 Intermediate Similarity NPD1801 Approved
0.8188 Intermediate Similarity NPD3170 Approved
0.8182 Intermediate Similarity NPD9567 Approved
0.8182 Intermediate Similarity NPD553 Approved
0.8182 Intermediate Similarity NPD7528 Approved
0.8182 Intermediate Similarity NPD552 Approved
0.8058 Intermediate Similarity NPD1110 Approved
0.8058 Intermediate Similarity NPD1109 Approved
0.7919 Intermediate Similarity NPD212 Discontinued
0.7887 Intermediate Similarity NPD2365 Approved
0.7832 Intermediate Similarity NPD2820 Phase 3
0.7832 Intermediate Similarity NPD1625 Approved
0.7815 Intermediate Similarity NPD4311 Approved
0.7808 Intermediate Similarity NPD4888 Discontinued
0.7795 Intermediate Similarity NPD181 Approved
0.7762 Intermediate Similarity NPD1189 Approved
0.7707 Intermediate Similarity NPD5466 Approved
0.7687 Intermediate Similarity NPD1360 Approved
0.7662 Intermediate Similarity NPD5430 Discontinued
0.76 Intermediate Similarity NPD5086 Approved
0.7574 Intermediate Similarity NPD6320 Approved
0.7569 Intermediate Similarity NPD9278 Suspended
0.7569 Intermediate Similarity NPD9276 Approved
0.7569 Intermediate Similarity NPD9275 Approved
0.7569 Intermediate Similarity NPD9274 Approved
0.7552 Intermediate Similarity NPD1626 Approved
0.7537 Intermediate Similarity NPD9693 Approved
0.7537 Intermediate Similarity NPD9692 Approved
0.7536 Intermediate Similarity NPD766 Clinical (unspecified phase)
0.7517 Intermediate Similarity NPD75 Approved
0.7517 Intermediate Similarity NPD9277 Approved
0.7468 Intermediate Similarity NPD2506 Approved
0.7468 Intermediate Similarity NPD1165 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD1230 Approved
0.7442 Intermediate Similarity NPD9508 Approved
0.7391 Intermediate Similarity NPD9540 Approved
0.7379 Intermediate Similarity NPD989 Approved
0.7329 Intermediate Similarity NPD3434 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD1092 Approved
0.732 Intermediate Similarity NPD3684 Discontinued
0.732 Intermediate Similarity NPD1093 Approved
0.731 Intermediate Similarity NPD700 Approved
0.731 Intermediate Similarity NPD699 Approved
0.731 Intermediate Similarity NPD12 Approved
0.731 Intermediate Similarity NPD697 Approved
0.731 Intermediate Similarity NPD13 Approved
0.7305 Intermediate Similarity NPD1070 Approved
0.7305 Intermediate Similarity NPD1069 Approved
0.7301 Intermediate Similarity NPD5445 Approved
0.729 Intermediate Similarity NPD2427 Approved
0.7246 Intermediate Similarity NPD9541 Approved
0.7246 Intermediate Similarity NPD9539 Approved
0.7233 Intermediate Similarity NPD2037 Approved
0.7222 Intermediate Similarity NPD2791 Discontinued
0.7214 Intermediate Similarity NPD698 Approved
0.7214 Intermediate Similarity NPD701 Approved
0.7188 Intermediate Similarity NPD3376 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD5748 Phase 2
0.7171 Intermediate Similarity NPD2737 Clinical (unspecified phase)
0.7163 Intermediate Similarity NPD1781 Discontinued
0.7153 Intermediate Similarity NPD1123 Approved
0.7153 Intermediate Similarity NPD1124 Approved
0.7153 Intermediate Similarity NPD1079 Discontinued
0.7143 Intermediate Similarity NPD3229 Phase 2
0.7143 Intermediate Similarity NPD3776 Discontinued
0.7143 Intermediate Similarity NPD6891 Phase 2
0.7134 Intermediate Similarity NPD3782 Discontinued
0.7114 Intermediate Similarity NPD4464 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD4330 Approved
0.7091 Intermediate Similarity NPD4329 Approved
0.7089 Intermediate Similarity NPD1210 Approved
0.7083 Intermediate Similarity NPD1527 Phase 2
0.7073 Intermediate Similarity NPD3792 Approved
0.7063 Intermediate Similarity NPD1619 Phase 3
0.7059 Intermediate Similarity NPD5928 Phase 1
0.7055 Intermediate Similarity NPD5919 Clinical (unspecified phase)
0.7047 Intermediate Similarity NPD6414 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD1543 Discontinued
0.7037 Intermediate Similarity NPD2432 Approved
0.7037 Intermediate Similarity NPD2431 Approved
0.7019 Intermediate Similarity NPD2454 Approved
0.7019 Intermediate Similarity NPD2455 Approved
0.7012 Intermediate Similarity NPD2083 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD9279 Approved
0.7 Intermediate Similarity NPD1640 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD657 Approved
0.7 Intermediate Similarity NPD1195 Approved
0.7 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD655 Approved
0.7 Intermediate Similarity NPD661 Approved
0.7 Intermediate Similarity NPD660 Approved
0.6993 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6993 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6987 Remote Similarity NPD1514 Discontinued
0.6986 Remote Similarity NPD1410 Phase 1
0.6975 Remote Similarity NPD1839 Phase 1
0.697 Remote Similarity NPD3755 Clinical (unspecified phase)
0.6954 Remote Similarity NPD1196 Approved
0.6951 Remote Similarity NPD7449 Clinical (unspecified phase)
0.6951 Remote Similarity NPD2359 Approved
0.695 Remote Similarity NPD1574 Approved
0.6943 Remote Similarity NPD2836 Approved
0.694 Remote Similarity NPD1175 Approved
0.6937 Remote Similarity NPD955 Approved
0.6937 Remote Similarity NPD1631 Approved
0.6933 Remote Similarity NPD1913 Phase 1
0.6923 Remote Similarity NPD663 Approved
0.6923 Remote Similarity NPD658 Approved
0.6923 Remote Similarity NPD662 Approved
0.6923 Remote Similarity NPD659 Approved
0.6923 Remote Similarity NPD656 Approved
0.6919 Remote Similarity NPD6659 Phase 2
0.6914 Remote Similarity NPD2404 Discontinued
0.6914 Remote Similarity NPD2681 Approved
0.6914 Remote Similarity NPD2680 Approved
0.6909 Remote Similarity NPD2361 Approved
0.6897 Remote Similarity NPD9471 Clinical (unspecified phase)
0.689 Remote Similarity NPD3377 Discontinued
0.6887 Remote Similarity NPD4430 Phase 2
0.6885 Remote Similarity NPD9256 Approved
0.6885 Remote Similarity NPD9258 Approved
0.6875 Remote Similarity NPD4668 Phase 2
0.6871 Remote Similarity NPD1071 Clinical (unspecified phase)
0.6871 Remote Similarity NPD2331 Discontinued
0.6871 Remote Similarity NPD1228 Phase 2
0.6867 Remote Similarity NPD3625 Discontinued
0.6848 Remote Similarity NPD3422 Phase 3
0.6848 Remote Similarity NPD3423 Phase 2
0.6845 Remote Similarity NPD3471 Approved
0.6845 Remote Similarity NPD3470 Approved
0.6839 Remote Similarity NPD9509 Clinical (unspecified phase)
0.6835 Remote Similarity NPD1211 Clinical (unspecified phase)
0.6835 Remote Similarity NPD1208 Approved
0.6828 Remote Similarity NPD3720 Discontinued
0.6828 Remote Similarity NPD4275 Approved
0.6828 Remote Similarity NPD4274 Approved
0.6815 Remote Similarity NPD2360 Approved
0.6803 Remote Similarity NPD5185 Approved
0.6803 Remote Similarity NPD5182 Approved
0.6803 Remote Similarity NPD5184 Approved
0.6794 Remote Similarity NPD1064 Approved
0.6794 Remote Similarity NPD1065 Approved
0.6788 Remote Similarity NPD732 Approved
0.6788 Remote Similarity NPD733 Approved
0.6788 Remote Similarity NPD2246 Approved
0.6788 Remote Similarity NPD2248 Approved
0.6788 Remote Similarity NPD5997 Discontinued
0.678 Remote Similarity NPD5856 Discontinued
0.6776 Remote Similarity NPD7082 Approved
0.6766 Remote Similarity NPD5498 Phase 2
0.675 Remote Similarity NPD1630 Approved
0.6744 Remote Similarity NPD6483 Approved
0.6744 Remote Similarity NPD6484 Approved
0.6739 Remote Similarity NPD313 Approved
0.6732 Remote Similarity NPD7259 Approved
0.6724 Remote Similarity NPD5504 Discontinued
0.6716 Remote Similarity NPD9376 Approved
0.6714 Remote Similarity NPD1104 Approved
0.6714 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6712 Remote Similarity NPD486 Clinical (unspecified phase)
0.6711 Remote Similarity NPD6768 Approved
0.671 Remote Similarity NPD1553 Approved
0.6707 Remote Similarity NPD3468 Approved
0.6705 Remote Similarity NPD5975 Clinical (unspecified phase)
0.6692 Remote Similarity NPD476 Approved
0.669 Remote Similarity NPD4549 Discontinued
0.6689 Remote Similarity NPD1209 Approved
0.6689 Remote Similarity NPD1205 Approved
0.6688 Remote Similarity NPD7295 Approved
0.6688 Remote Similarity NPD6017 Discontinued
0.6667 Remote Similarity NPD1575 Approved
0.6667 Remote Similarity NPD864 Approved
0.6667 Remote Similarity NPD1573 Approved
0.6667 Remote Similarity NPD3964 Approved
0.6667 Remote Similarity NPD865 Approved
0.6667 Remote Similarity NPD4092 Approved
0.6667 Remote Similarity NPD5411 Discontinued
0.6667 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6648 Remote Similarity NPD5901 Discontinued
0.6648 Remote Similarity NPD4539 Phase 1
0.6645 Remote Similarity NPD9477 Approved
0.6645 Remote Similarity NPD6416 Phase 2
0.6645 Remote Similarity NPD9075 Approved
0.6645 Remote Similarity NPD9074 Approved
0.6643 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6643 Remote Similarity NPD5157 Phase 1
0.6643 Remote Similarity NPD5159 Phase 2
0.6628 Remote Similarity NPD6163 Clinical (unspecified phase)
0.6627 Remote Similarity NPD2869 Clinical (unspecified phase)
0.6625 Remote Similarity NPD2672 Discontinued
0.6625 Remote Similarity NPD6913 Approved
0.6623 Remote Similarity NPD6655 Clinical (unspecified phase)
0.6622 Remote Similarity NPD441 Approved
0.6622 Remote Similarity NPD6740 Clinical (unspecified phase)
0.6609 Remote Similarity NPD7855 Clinical (unspecified phase)

  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