Structure

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: NPC315829

*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
NPT1849 Individual Protein Sialidase 3 Homo sapiens Inhibition = 33.0 % PMID[470485]
NPT742 Organism Influenza A virus Influenza A virus IC50 > 10000000.0 nM PMID[470484]
NPT4249 Organism Influenza B virus Influenza B virus IC50 > 10000000.0 nM PMID[470484]
NPT742 Organism Influenza A virus Influenza A virus IC50 = 10000000.0 nM PMID[470484]
NPT4249 Organism Influenza B virus Influenza B virus IC50 = 10000000.0 nM PMID[470484]

☑ 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 NPC315829 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
0.854 High Similarity NPC205946
0.8276 Intermediate Similarity NPC43218
0.8067 Intermediate Similarity NPC323798
0.7922 Intermediate Similarity NPC241392
0.7815 Intermediate Similarity NPC301702
0.78 Intermediate Similarity NPC314252
0.7786 Intermediate Similarity NPC150323
0.774 Intermediate Similarity NPC314098
0.7682 Intermediate Similarity NPC181526
0.7593 Intermediate Similarity NPC475983
0.7586 Intermediate Similarity NPC314278
0.7396 Intermediate Similarity NPC8467
0.7372 Intermediate Similarity NPC255721
0.733 Intermediate Similarity NPC144381
0.732 Intermediate Similarity NPC316574
0.731 Intermediate Similarity NPC474815
0.7267 Intermediate Similarity NPC98416
0.7251 Intermediate Similarity NPC315631
0.7226 Intermediate Similarity NPC242933
0.7222 Intermediate Similarity NPC319950
0.7219 Intermediate Similarity NPC313466
0.7184 Intermediate Similarity NPC272375
0.7153 Intermediate Similarity NPC229353
0.7153 Intermediate Similarity NPC187913
0.7134 Intermediate Similarity NPC13696
0.712 Intermediate Similarity NPC118228
0.7113 Intermediate Similarity NPC81808
0.7111 Intermediate Similarity NPC230403
0.7102 Intermediate Similarity NPC132751
0.7095 Intermediate Similarity NPC317758
0.7063 Intermediate Similarity NPC259678
0.7062 Intermediate Similarity NPC288854
0.7059 Intermediate Similarity NPC471778
0.7055 Intermediate Similarity NPC130931
0.7052 Intermediate Similarity NPC9475
0.7051 Intermediate Similarity NPC181527
0.7051 Intermediate Similarity NPC319645
0.7018 Intermediate Similarity NPC474814
0.7018 Intermediate Similarity NPC112336
0.7006 Intermediate Similarity NPC472243
0.7 Intermediate Similarity NPC92803
0.7 Intermediate Similarity NPC70340
0.6983 Remote Similarity NPC18890
0.6978 Remote Similarity NPC34715
0.6966 Remote Similarity NPC160199
0.6962 Remote Similarity NPC314113
0.6959 Remote Similarity NPC27581
0.6957 Remote Similarity NPC478039
0.695 Remote Similarity NPC9336
0.6941 Remote Similarity NPC127362
0.6936 Remote Similarity NPC95412
0.6936 Remote Similarity NPC303225
0.6933 Remote Similarity NPC144691
0.6931 Remote Similarity NPC283117
0.6923 Remote Similarity NPC6913
0.6919 Remote Similarity NPC83241
0.6919 Remote Similarity NPC280714
0.6918 Remote Similarity NPC472241
0.6903 Remote Similarity NPC253476
0.6894 Remote Similarity NPC472242
0.6892 Remote Similarity NPC165197
0.6864 Remote Similarity NPC199737
0.6857 Remote Similarity NPC76327
0.6849 Remote Similarity NPC240664
0.6846 Remote Similarity NPC142577
0.6846 Remote Similarity NPC25168
0.6842 Remote Similarity NPC321561
0.6837 Remote Similarity NPC184408
0.6836 Remote Similarity NPC270301
0.6835 Remote Similarity NPC471316
0.6834 Remote Similarity NPC51388
0.6832 Remote Similarity NPC314186
0.6828 Remote Similarity NPC160179
0.6821 Remote Similarity NPC470343
0.6821 Remote Similarity NPC472244
0.6815 Remote Similarity NPC122542
0.6806 Remote Similarity NPC98543
0.68 Remote Similarity NPC297193
0.6797 Remote Similarity NPC296712
0.6797 Remote Similarity NPC150863
0.6792 Remote Similarity NPC238108
0.6788 Remote Similarity NPC294375
0.6783 Remote Similarity NPC163674
0.6781 Remote Similarity NPC312800
0.6778 Remote Similarity NPC194040
0.6772 Remote Similarity NPC126637
0.6765 Remote Similarity NPC257763
0.6755 Remote Similarity NPC477153
0.6755 Remote Similarity NPC226794
0.6753 Remote Similarity NPC478147
0.675 Remote Similarity NPC43477
0.6748 Remote Similarity NPC146370
0.6744 Remote Similarity NPC314861
0.6733 Remote Similarity NPC474862
0.6731 Remote Similarity NPC244866
0.673 Remote Similarity NPC238412
0.6725 Remote Similarity NPC204867
0.6718 Remote Similarity NPC250448
0.6712 Remote Similarity NPC240163
0.6711 Remote Similarity NPC117794
0.6701 Remote Similarity NPC293151
0.669 Remote Similarity NPC309808
0.6689 Remote Similarity NPC46634
0.6688 Remote Similarity NPC145888
0.6688 Remote Similarity NPC16031
0.6688 Remote Similarity NPC122235
0.6688 Remote Similarity NPC161593
0.6687 Remote Similarity NPC47986
0.6686 Remote Similarity NPC116573
0.6667 Remote Similarity NPC472592
0.6667 Remote Similarity NPC166667
0.6667 Remote Similarity NPC228609
0.6667 Remote Similarity NPC108847
0.6646 Remote Similarity NPC33011
0.6646 Remote Similarity NPC316202
0.6645 Remote Similarity NPC314431
0.6645 Remote Similarity NPC472245
0.6645 Remote Similarity NPC325651
0.6645 Remote Similarity NPC280807
0.6644 Remote Similarity NPC156654
0.6634 Remote Similarity NPC474701
0.6633 Remote Similarity NPC39500
0.663 Remote Similarity NPC313886
0.6624 Remote Similarity NPC88667
0.6623 Remote Similarity NPC58827
0.6623 Remote Similarity NPC476353
0.6623 Remote Similarity NPC72473
0.6623 Remote Similarity NPC307437
0.6622 Remote Similarity NPC125252
0.6622 Remote Similarity NPC269414
0.6613 Remote Similarity NPC146724
0.6609 Remote Similarity NPC470971
0.6608 Remote Similarity NPC231862
0.6603 Remote Similarity NPC316746
0.66 Remote Similarity NPC260837
0.6599 Remote Similarity NPC161304
0.6599 Remote Similarity NPC222982
0.6597 Remote Similarity NPC317572
0.6596 Remote Similarity NPC218733
0.6596 Remote Similarity NPC132874
0.6596 Remote Similarity NPC138615
0.6596 Remote Similarity NPC265642
0.6596 Remote Similarity NPC163734
0.6592 Remote Similarity NPC166169
0.6591 Remote Similarity NPC225381
0.6581 Remote Similarity NPC71525
0.6581 Remote Similarity NPC158654
0.658 Remote Similarity NPC321428
0.6578 Remote Similarity NPC470023
0.6578 Remote Similarity NPC170333
0.6575 Remote Similarity NPC315934
0.6575 Remote Similarity NPC477392
0.6571 Remote Similarity NPC311660
0.6571 Remote Similarity NPC13426
0.6564 Remote Similarity NPC309845
0.6564 Remote Similarity NPC314287
0.6562 Remote Similarity NPC133156
0.6562 Remote Similarity NPC236795
0.6562 Remote Similarity NPC287358
0.6561 Remote Similarity NPC45191
0.6558 Remote Similarity NPC287473
0.6557 Remote Similarity NPC206186
0.6554 Remote Similarity NPC106551
0.6554 Remote Similarity NPC188867
0.6554 Remote Similarity NPC281686
0.655 Remote Similarity NPC103250
0.6549 Remote Similarity NPC317592
0.6546 Remote Similarity NPC39679
0.6543 Remote Similarity NPC90229
0.6543 Remote Similarity NPC316282
0.6541 Remote Similarity NPC28510
0.6538 Remote Similarity NPC477432
0.6538 Remote Similarity NPC477391
0.6537 Remote Similarity NPC274640
0.6536 Remote Similarity NPC126515
0.6536 Remote Similarity NPC274002
0.6536 Remote Similarity NPC275145
0.6536 Remote Similarity NPC472331
0.6532 Remote Similarity NPC189116
0.6531 Remote Similarity NPC197513
0.6525 Remote Similarity NPC93831
0.6522 Remote Similarity NPC469828
0.6512 Remote Similarity NPC93653
0.651 Remote Similarity NPC150919
0.6507 Remote Similarity NPC231717
0.6506 Remote Similarity NPC476444
0.6503 Remote Similarity NPC226699
0.6503 Remote Similarity NPC29883
0.6497 Remote Similarity NPC226855
0.6497 Remote Similarity NPC73280
0.6496 Remote Similarity NPC257182
0.6494 Remote Similarity NPC474926
0.6494 Remote Similarity NPC145134
0.6486 Remote Similarity NPC5630
0.6484 Remote Similarity NPC302235
0.648 Remote Similarity NPC315406
0.6478 Remote Similarity NPC91615
0.6477 Remote Similarity NPC163829
0.6474 Remote Similarity NPC57105
0.6474 Remote Similarity NPC209959

  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 NPC315829 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
0.8792 High Similarity NPD3684 Discontinued
0.7815 Intermediate Similarity NPD75 Approved
0.7815 Intermediate Similarity NPD9277 Approved
0.7786 Intermediate Similarity NPD9272 Approved
0.7748 Intermediate Similarity NPD9276 Approved
0.7748 Intermediate Similarity NPD9278 Suspended
0.7748 Intermediate Similarity NPD9275 Approved
0.7748 Intermediate Similarity NPD9274 Approved
0.773 Intermediate Similarity NPD2680 Approved
0.773 Intermediate Similarity NPD2681 Approved
0.7692 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7464 Intermediate Similarity NPD181 Approved
0.7453 Intermediate Similarity NPD2672 Discontinued
0.7452 Intermediate Similarity NPD1543 Discontinued
0.741 Intermediate Similarity NPD2821 Approved
0.7407 Intermediate Similarity NPD3812 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD1196 Approved
0.7347 Intermediate Similarity NPD9567 Approved
0.7347 Intermediate Similarity NPD553 Approved
0.7347 Intermediate Similarity NPD552 Approved
0.732 Intermediate Similarity NPD9279 Approved
0.7308 Intermediate Similarity NPD1195 Approved
0.7278 Intermediate Similarity NPD1220 Phase 1
0.7267 Intermediate Similarity NPD5445 Approved
0.7251 Intermediate Similarity NPD1221 Approved
0.7241 Intermediate Similarity NPD9692 Approved
0.7241 Intermediate Similarity NPD9693 Approved
0.7239 Intermediate Similarity NPD2366 Approved
0.7229 Intermediate Similarity NPD955 Approved
0.7183 Intermediate Similarity NPD9342 Approved
0.7151 Intermediate Similarity NPD3965 Phase 1
0.7143 Intermediate Similarity NPD1559 Discontinued
0.7099 Intermediate Similarity NPD711 Discontinued
0.7091 Intermediate Similarity NPD212 Discontinued
0.7051 Intermediate Similarity NPD1109 Approved
0.7051 Intermediate Similarity NPD1110 Approved
0.7039 Intermediate Similarity NPD5928 Phase 1
0.6989 Remote Similarity NPD3253 Clinical (unspecified phase)
0.6987 Remote Similarity NPD2670 Approved
0.6975 Remote Similarity NPD4161 Discontinued
0.6954 Remote Similarity NPD701 Approved
0.6954 Remote Similarity NPD698 Approved
0.6943 Remote Similarity NPD3170 Approved
0.6902 Remote Similarity NPD6161 Approved
0.6902 Remote Similarity NPD6162 Approved
0.6897 Remote Similarity NPD2361 Approved
0.6889 Remote Similarity NPD1898 Discontinued
0.6882 Remote Similarity NPD2339 Phase 3
0.6867 Remote Similarity NPD655 Approved
0.6867 Remote Similarity NPD661 Approved
0.6867 Remote Similarity NPD657 Approved
0.6867 Remote Similarity NPD660 Approved
0.6857 Remote Similarity NPD9507 Approved
0.6854 Remote Similarity NPD7546 Discontinued
0.6848 Remote Similarity NPD4931 Phase 2
0.6842 Remote Similarity NPD258 Approved
0.6842 Remote Similarity NPD257 Approved
0.6839 Remote Similarity NPD2359 Approved
0.6782 Remote Similarity NPD2246 Approved
0.6782 Remote Similarity NPD2248 Approved
0.6774 Remote Similarity NPD4668 Phase 2
0.675 Remote Similarity NPD7542 Phase 3
0.6743 Remote Similarity NPD7449 Clinical (unspecified phase)
0.6736 Remote Similarity NPD5860 Discontinued
0.6712 Remote Similarity NPD256 Approved
0.6712 Remote Similarity NPD255 Approved
0.6707 Remote Similarity NPD3229 Phase 2
0.6707 Remote Similarity NPD1801 Approved
0.6707 Remote Similarity NPD1802 Approved
0.6706 Remote Similarity NPD4311 Approved
0.6704 Remote Similarity NPD1891 Discontinued
0.6689 Remote Similarity NPD522 Approved
0.6689 Remote Similarity NPD1759 Phase 1
0.6688 Remote Similarity NPD659 Approved
0.6688 Remote Similarity NPD663 Approved
0.6688 Remote Similarity NPD9569 Approved
0.6688 Remote Similarity NPD656 Approved
0.6688 Remote Similarity NPD662 Approved
0.6688 Remote Similarity NPD658 Approved
0.6667 Remote Similarity NPD1514 Discontinued
0.6667 Remote Similarity NPD7528 Approved
0.6667 Remote Similarity NPD1079 Discontinued
0.6667 Remote Similarity NPD9508 Approved
0.6632 Remote Similarity NPD4082 Approved
0.6629 Remote Similarity NPD1165 Clinical (unspecified phase)
0.6627 Remote Similarity NPD6913 Approved
0.6624 Remote Similarity NPD259 Phase 1
0.6622 Remote Similarity NPD1758 Phase 1
0.6609 Remote Similarity NPD2249 Approved
0.6609 Remote Similarity NPD2247 Approved
0.6605 Remote Similarity NPD6414 Clinical (unspecified phase)
0.659 Remote Similarity NPD5430 Discontinued
0.659 Remote Similarity NPD3252 Approved
0.6582 Remote Similarity NPD826 Approved
0.6582 Remote Similarity NPD825 Approved
0.6571 Remote Similarity NPD1293 Approved
0.6571 Remote Similarity NPD1839 Phase 1
0.6566 Remote Similarity NPD4888 Discontinued
0.6564 Remote Similarity NPD1625 Approved
0.6554 Remote Similarity NPD9568 Approved
0.6548 Remote Similarity NPD1633 Approved
0.6545 Remote Similarity NPD5848 Clinical (unspecified phase)
0.6543 Remote Similarity NPD7083 Clinical (unspecified phase)
0.6541 Remote Similarity NPD275 Approved
0.6541 Remote Similarity NPD274 Approved
0.6541 Remote Similarity NPD555 Phase 2
0.6536 Remote Similarity NPD182 Clinical (unspecified phase)
0.6534 Remote Similarity NPD1913 Phase 1
0.6532 Remote Similarity NPD3453 Discontinued
0.6531 Remote Similarity NPD4493 Discontinued
0.6529 Remote Similarity NPD980 Clinical (unspecified phase)
0.651 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6509 Remote Similarity NPD3455 Phase 2
0.6509 Remote Similarity NPD1634 Approved
0.6509 Remote Similarity NPD5086 Approved
0.6505 Remote Similarity NPD5937 Approved
0.6505 Remote Similarity NPD6199 Discontinued
0.6503 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6503 Remote Similarity NPD1189 Approved
0.6497 Remote Similarity NPD3136 Phase 2
0.6497 Remote Similarity NPD9536 Phase 1
0.6497 Remote Similarity NPD9537 Phase 1
0.6494 Remote Similarity NPD1036 Approved
0.6494 Remote Similarity NPD1574 Approved
0.6478 Remote Similarity NPD756 Suspended
0.6477 Remote Similarity NPD4456 Clinical (unspecified phase)
0.6474 Remote Similarity NPD6874 Approved
0.6471 Remote Similarity NPD1092 Approved
0.6471 Remote Similarity NPD1093 Approved
0.6461 Remote Similarity NPD5466 Approved
0.6458 Remote Similarity NPD9266 Approved
0.6458 Remote Similarity NPD74 Approved
0.6458 Remote Similarity NPD7071 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6457 Remote Similarity NPD3251 Approved
0.6452 Remote Similarity NPD1593 Approved
0.6452 Remote Similarity NPD5871 Discontinued
0.645 Remote Similarity NPD4003 Phase 3
0.6446 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6443 Remote Similarity NPD6807 Phase 3
0.6443 Remote Similarity NPD9493 Approved
0.6432 Remote Similarity NPD2792 Approved
0.6424 Remote Similarity NPD5819 Phase 2
0.6415 Remote Similarity NPD5729 Clinical (unspecified phase)
0.641 Remote Similarity NPD4596 Phase 1
0.64 Remote Similarity NPD1168 Approved
0.6394 Remote Similarity NPD8067 Phase 3
0.6389 Remote Similarity NPD9264 Approved
0.6389 Remote Similarity NPD9263 Approved
0.6389 Remote Similarity NPD9267 Approved
0.638 Remote Similarity NPD9570 Approved
0.6378 Remote Similarity NPD4022 Approved
0.6378 Remote Similarity NPD3472 Approved
0.6378 Remote Similarity NPD2907 Approved
0.6378 Remote Similarity NPD2906 Approved
0.6374 Remote Similarity NPD6104 Discontinued
0.6369 Remote Similarity NPD1781 Discontinued
0.6368 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6364 Remote Similarity NPD9269 Phase 2
0.6358 Remote Similarity NPD9545 Approved
0.6355 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6354 Remote Similarity NPD1199 Approved
0.6354 Remote Similarity NPD1200 Approved
0.6352 Remote Similarity NPD9471 Clinical (unspecified phase)
0.6352 Remote Similarity NPD3502 Discovery
0.6351 Remote Similarity NPD1680 Approved
0.6351 Remote Similarity NPD1682 Approved
0.6351 Remote Similarity NPD1681 Approved
0.6348 Remote Similarity NPD3776 Discontinued
0.6346 Remote Similarity NPD9540 Approved
0.6344 Remote Similarity NPD1276 Clinical (unspecified phase)
0.6341 Remote Similarity NPD9477 Approved
0.6333 Remote Similarity NPD405 Clinical (unspecified phase)
0.6328 Remote Similarity NPD2034 Discontinued
0.6327 Remote Similarity NPD6296 Discontinued
0.6324 Remote Similarity NPD3153 Approved
0.6324 Remote Similarity NPD3154 Approved
0.6319 Remote Similarity NPD697 Approved
0.6319 Remote Similarity NPD700 Approved
0.6319 Remote Similarity NPD699 Approved
0.6319 Remote Similarity NPD12 Approved
0.6319 Remote Similarity NPD1626 Approved
0.6319 Remote Similarity NPD13 Approved
0.6316 Remote Similarity NPD2360 Approved
0.6316 Remote Similarity NPD3964 Approved
0.6316 Remote Similarity NPD1466 Phase 3
0.6316 Remote Similarity NPD5811 Approved
0.6316 Remote Similarity NPD9268 Approved
0.6316 Remote Similarity NPD1467 Approved
0.6313 Remote Similarity NPD3893 Discontinued
0.6313 Remote Similarity NPD3372 Discontinued
0.6312 Remote Similarity NPD520 Approved
0.631 Remote Similarity NPD1340 Discontinued
0.6309 Remote Similarity NPD9614 Approved
0.6309 Remote Similarity NPD9618 Approved
0.6308 Remote Similarity NPD4467 Phase 2
0.6308 Remote Similarity NPD4465 Phase 2
0.6303 Remote Similarity NPD2365 Approved
0.6296 Remote Similarity NPD4539 Phase 1
0.6294 Remote Similarity NPD1670 Discontinued

  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