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  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC222982

*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
NPT1078 Individual Protein Indoleamine 2,3-dioxygenase Homo sapiens Inhibition = 9.0 % PMID[473766]
NPT5106 Individual Protein Phosphodiesterase 10A Homo sapiens Ki = 16000.0 nM PMID[473767]

☑ 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 NPC222982 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
0.8692 High Similarity NPC70201
0.8077 Intermediate Similarity NPC316574
0.807 Intermediate Similarity NPC76327
0.8036 Intermediate Similarity NPC311660
0.7965 Intermediate Similarity NPC256838
0.7759 Intermediate Similarity NPC37584
0.7759 Intermediate Similarity NPC44836
0.7699 Intermediate Similarity NPC29601
0.7692 Intermediate Similarity NPC313466
0.7591 Intermediate Similarity NPC323798
0.7556 Intermediate Similarity NPC181526
0.7479 Intermediate Similarity NPC255721
0.7477 Intermediate Similarity NPC286904
0.7456 Intermediate Similarity NPC125732
0.7445 Intermediate Similarity NPC470090
0.7426 Intermediate Similarity NPC314252
0.7417 Intermediate Similarity NPC9336
0.7414 Intermediate Similarity NPC68055
0.736 Intermediate Similarity NPC229353
0.7339 Intermediate Similarity NPC407
0.7339 Intermediate Similarity NPC307235
0.7333 Intermediate Similarity NPC172046
0.7279 Intermediate Similarity NPC166667
0.7248 Intermediate Similarity NPC155393
0.7246 Intermediate Similarity NPC314113
0.7236 Intermediate Similarity NPC264782
0.7217 Intermediate Similarity NPC315921
0.7194 Intermediate Similarity NPC301702
0.7181 Intermediate Similarity NPC139506
0.7181 Intermediate Similarity NPC292143
0.7153 Intermediate Similarity NPC322283
0.7132 Intermediate Similarity NPC317872
0.7131 Intermediate Similarity NPC226914
0.7113 Intermediate Similarity NPC146370
0.7094 Intermediate Similarity NPC155847
0.7094 Intermediate Similarity NPC289381
0.708 Intermediate Similarity NPC204210
0.708 Intermediate Similarity NPC231150
0.708 Intermediate Similarity NPC306074
0.7069 Intermediate Similarity NPC107619
0.7064 Intermediate Similarity NPC124436
0.7049 Intermediate Similarity NPC145638
0.7049 Intermediate Similarity NPC290566
0.7031 Intermediate Similarity NPC321869
0.7027 Intermediate Similarity NPC23167
0.7025 Intermediate Similarity NPC186469
0.7018 Intermediate Similarity NPC29373
0.7 Intermediate Similarity NPC248817
0.7 Intermediate Similarity NPC72291
0.7 Intermediate Similarity NPC150837
0.6992 Remote Similarity NPC329358
0.6991 Remote Similarity NPC47950
0.6975 Remote Similarity NPC178902
0.6964 Remote Similarity NPC27974
0.6964 Remote Similarity NPC25493
0.6964 Remote Similarity NPC113460
0.696 Remote Similarity NPC322735
0.6957 Remote Similarity NPC245187
0.6957 Remote Similarity NPC152415
0.6948 Remote Similarity NPC126676
0.6948 Remote Similarity NPC469671
0.6937 Remote Similarity NPC197783
0.6913 Remote Similarity NPC469428
0.6909 Remote Similarity NPC265146
0.6906 Remote Similarity NPC126637
0.6905 Remote Similarity NPC329190
0.6903 Remote Similarity NPC258219
0.6903 Remote Similarity NPC280347
0.6903 Remote Similarity NPC177420
0.6903 Remote Similarity NPC242240
0.6903 Remote Similarity NPC318325
0.6903 Remote Similarity NPC123273
0.6903 Remote Similarity NPC70436
0.6897 Remote Similarity NPC8392
0.6883 Remote Similarity NPC471778
0.688 Remote Similarity NPC146422
0.6875 Remote Similarity NPC184169
0.687 Remote Similarity NPC271440
0.685 Remote Similarity NPC10286
0.685 Remote Similarity NPC213
0.6847 Remote Similarity NPC175313
0.6846 Remote Similarity NPC150323
0.6846 Remote Similarity NPC130931
0.6842 Remote Similarity NPC55561
0.6842 Remote Similarity NPC151764
0.6838 Remote Similarity NPC259512
0.6838 Remote Similarity NPC312132
0.6833 Remote Similarity NPC178681
0.6812 Remote Similarity NPC91615
0.681 Remote Similarity NPC128062
0.681 Remote Similarity NPC289769
0.6803 Remote Similarity NPC231705
0.6797 Remote Similarity NPC106551
0.6797 Remote Similarity NPC281686
0.6797 Remote Similarity NPC188867
0.6786 Remote Similarity NPC43218
0.6783 Remote Similarity NPC304541
0.678 Remote Similarity NPC108606
0.678 Remote Similarity NPC303611
0.678 Remote Similarity NPC79241
0.678 Remote Similarity NPC226096
0.678 Remote Similarity NPC6597
0.678 Remote Similarity NPC290515
0.678 Remote Similarity NPC77492
0.678 Remote Similarity NPC475078
0.678 Remote Similarity NPC164514
0.678 Remote Similarity NPC152097
0.6776 Remote Similarity NPC199737
0.6776 Remote Similarity NPC475983
0.6774 Remote Similarity NPC316052
0.6774 Remote Similarity NPC258056
0.6769 Remote Similarity NPC283760
0.6757 Remote Similarity NPC184161
0.6754 Remote Similarity NPC98772
0.6753 Remote Similarity NPC238430
0.6752 Remote Similarity NPC246679
0.6748 Remote Similarity NPC142297
0.6744 Remote Similarity NPC137096
0.6731 Remote Similarity NPC310894
0.6724 Remote Similarity NPC210497
0.6724 Remote Similarity NPC147284
0.6724 Remote Similarity NPC162314
0.6724 Remote Similarity NPC138117
0.6724 Remote Similarity NPC3358
0.6724 Remote Similarity NPC306884
0.6724 Remote Similarity NPC55903
0.6724 Remote Similarity NPC94139
0.6724 Remote Similarity NPC325292
0.6723 Remote Similarity NPC252821
0.6723 Remote Similarity NPC260775
0.6723 Remote Similarity NPC128723
0.6723 Remote Similarity NPC33675
0.6723 Remote Similarity NPC80027
0.6723 Remote Similarity NPC122005
0.6723 Remote Similarity NPC299762
0.672 Remote Similarity NPC474149
0.6719 Remote Similarity NPC160179
0.6711 Remote Similarity NPC306366
0.6696 Remote Similarity NPC300017
0.6696 Remote Similarity NPC192
0.6696 Remote Similarity NPC300478
0.6696 Remote Similarity NPC312304
0.6695 Remote Similarity NPC283711
0.6694 Remote Similarity NPC97811
0.6694 Remote Similarity NPC153690
0.6693 Remote Similarity NPC59387
0.6692 Remote Similarity NPC85276
0.669 Remote Similarity NPC204156
0.6688 Remote Similarity NPC204179
0.6667 Remote Similarity NPC19680
0.6667 Remote Similarity NPC147957
0.6667 Remote Similarity NPC70677
0.6667 Remote Similarity NPC225506
0.6667 Remote Similarity NPC316301
0.6667 Remote Similarity NPC174911
0.6667 Remote Similarity NPC104216
0.6667 Remote Similarity NPC12931
0.6667 Remote Similarity NPC248396
0.6667 Remote Similarity NPC48730
0.6667 Remote Similarity NPC72729
0.6667 Remote Similarity NPC20142
0.6667 Remote Similarity NPC27323
0.6667 Remote Similarity NPC129373
0.6667 Remote Similarity NPC130756
0.6667 Remote Similarity NPC173991
0.6667 Remote Similarity NPC215351
0.6644 Remote Similarity NPC219383
0.6641 Remote Similarity NPC239697
0.6641 Remote Similarity NPC470550
0.6641 Remote Similarity NPC205652
0.6641 Remote Similarity NPC118202
0.6639 Remote Similarity NPC156313
0.6639 Remote Similarity NPC88420
0.6638 Remote Similarity NPC155908
0.6638 Remote Similarity NPC45040
0.6638 Remote Similarity NPC270547
0.6612 Remote Similarity NPC80800
0.6612 Remote Similarity NPC252105
0.661 Remote Similarity NPC144682
0.661 Remote Similarity NPC26244
0.661 Remote Similarity NPC313650
0.6609 Remote Similarity NPC78154
0.6599 Remote Similarity NPC315829
0.6589 Remote Similarity NPC317254
0.6585 Remote Similarity NPC42383
0.6582 Remote Similarity NPC225381
0.6581 Remote Similarity NPC181709
0.6573 Remote Similarity NPC47986
0.6569 Remote Similarity NPC101372
0.656 Remote Similarity NPC96224
0.656 Remote Similarity NPC24101
0.6557 Remote Similarity NPC108497
0.6557 Remote Similarity NPC235762
0.6557 Remote Similarity NPC471228
0.6555 Remote Similarity NPC473388
0.6547 Remote Similarity NPC476689
0.6547 Remote Similarity NPC476685
0.6547 Remote Similarity NPC476687
0.6544 Remote Similarity NPC318965
0.6535 Remote Similarity NPC21890

  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 NPC222982 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
0.8077 Intermediate Similarity NPD9279 Approved
0.807 Intermediate Similarity NPD9507 Approved
0.7863 Intermediate Similarity NPD9376 Approved
0.7652 Intermediate Similarity NPD9610 Approved
0.7652 Intermediate Similarity NPD9608 Approved
0.7537 Intermediate Similarity NPD6636 Phase 3
0.7464 Intermediate Similarity NPD1196 Approved
0.7391 Intermediate Similarity NPD1195 Approved
0.7388 Intermediate Similarity NPD9694 Discovery
0.7364 Intermediate Similarity NPD9587 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD1543 Discontinued
0.728 Intermediate Similarity NPD9247 Phase 3
0.7234 Intermediate Similarity NPD3141 Discontinued
0.7217 Intermediate Similarity NPD9273 Approved
0.7203 Intermediate Similarity NPD9509 Clinical (unspecified phase)
0.7194 Intermediate Similarity NPD9277 Approved
0.7194 Intermediate Similarity NPD75 Approved
0.7122 Intermediate Similarity NPD9275 Approved
0.7122 Intermediate Similarity NPD9276 Approved
0.7122 Intermediate Similarity NPD9278 Suspended
0.7122 Intermediate Similarity NPD9274 Approved
0.712 Intermediate Similarity NPD9342 Approved
0.7064 Intermediate Similarity NPD111 Approved
0.7054 Intermediate Similarity NPD1981 Approved
0.7054 Intermediate Similarity NPD1980 Approved
0.7054 Intermediate Similarity NPD1983 Approved
0.7049 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD1835 Phase 1
0.704 Intermediate Similarity NPD9618 Approved
0.704 Intermediate Similarity NPD9614 Approved
0.7008 Intermediate Similarity NPD313 Approved
0.7008 Intermediate Similarity NPD254 Approved
0.6984 Remote Similarity NPD256 Approved
0.6984 Remote Similarity NPD255 Approved
0.6978 Remote Similarity NPD1169 Approved
0.6972 Remote Similarity NPD5819 Phase 2
0.6959 Remote Similarity NPD2672 Discontinued
0.6959 Remote Similarity NPD2789 Approved
0.6953 Remote Similarity NPD2226 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6905 Remote Similarity NPD286 Approved
0.6897 Remote Similarity NPD844 Approved
0.6883 Remote Similarity NPD1839 Phase 1
0.688 Remote Similarity NPD9379 Approved
0.688 Remote Similarity NPD9377 Approved
0.6875 Remote Similarity NPD317 Approved
0.6875 Remote Similarity NPD318 Approved
0.687 Remote Similarity NPD845 Approved
0.6866 Remote Similarity NPD9723 Approved
0.6846 Remote Similarity NPD9272 Approved
0.6842 Remote Similarity NPD3453 Discontinued
0.6839 Remote Similarity NPD1913 Phase 1
0.6838 Remote Similarity NPD4274 Approved
0.6838 Remote Similarity NPD288 Approved
0.6838 Remote Similarity NPD4275 Approved
0.6838 Remote Similarity NPD3720 Discontinued
0.6821 Remote Similarity NPD5599 Discontinued
0.6821 Remote Similarity NPD3557 Approved
0.6821 Remote Similarity NPD3560 Approved
0.6821 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6821 Remote Similarity NPD3556 Approved
0.6821 Remote Similarity NPD3558 Approved
0.6818 Remote Similarity NPD964 Approved
0.6803 Remote Similarity NPD1445 Approved
0.6803 Remote Similarity NPD1444 Approved
0.6797 Remote Similarity NPD9568 Approved
0.678 Remote Similarity NPD9609 Approved
0.678 Remote Similarity NPD9611 Approved
0.678 Remote Similarity NPD9612 Approved
0.6772 Remote Similarity NPD595 Approved
0.6772 Remote Similarity NPD593 Approved
0.6759 Remote Similarity NPD1305 Clinical (unspecified phase)
0.6755 Remote Similarity NPD6283 Phase 2
0.6753 Remote Similarity NPD7129 Suspended
0.6752 Remote Similarity NPD7324 Discontinued
0.6744 Remote Similarity NPD9613 Approved
0.6744 Remote Similarity NPD9616 Approved
0.6744 Remote Similarity NPD856 Approved
0.6744 Remote Similarity NPD9615 Approved
0.6744 Remote Similarity NPD16 Approved
0.6709 Remote Similarity NPD2361 Approved
0.6692 Remote Similarity NPD316 Approved
0.6692 Remote Similarity NPD522 Approved
0.669 Remote Similarity NPD3391 Approved
0.6667 Remote Similarity NPD1131 Approved
0.6667 Remote Similarity NPD1133 Approved
0.6667 Remote Similarity NPD308 Approved
0.6667 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6667 Remote Similarity NPD864 Approved
0.6667 Remote Similarity NPD1129 Approved
0.6667 Remote Similarity NPD1135 Approved
0.6667 Remote Similarity NPD2933 Approved
0.6667 Remote Similarity NPD2934 Approved
0.6667 Remote Similarity NPD1134 Approved
0.6667 Remote Similarity NPD3684 Discontinued
0.6667 Remote Similarity NPD289 Clinical (unspecified phase)
0.6667 Remote Similarity NPD865 Approved
0.6646 Remote Similarity NPD2359 Approved
0.6644 Remote Similarity NPD950 Clinical (unspecified phase)
0.6643 Remote Similarity NPD7083 Clinical (unspecified phase)
0.664 Remote Similarity NPD1792 Phase 2
0.6623 Remote Similarity NPD1187 Discontinued
0.6612 Remote Similarity NPD846 Approved
0.6612 Remote Similarity NPD940 Approved
0.661 Remote Similarity NPD1809 Phase 2
0.661 Remote Similarity NPD2859 Approved
0.661 Remote Similarity NPD2860 Approved
0.6593 Remote Similarity NPD6320 Approved
0.6567 Remote Similarity NPD2562 Approved
0.6567 Remote Similarity NPD2561 Approved
0.6565 Remote Similarity NPD5304 Approved
0.6565 Remote Similarity NPD5303 Approved
0.6562 Remote Similarity NPD2228 Approved
0.6562 Remote Similarity NPD2229 Approved
0.6562 Remote Similarity NPD2234 Approved
0.6556 Remote Similarity NPD3296 Phase 1
0.6556 Remote Similarity NPD3538 Suspended
0.6522 Remote Similarity NPD600 Approved
0.6522 Remote Similarity NPD596 Approved
0.6519 Remote Similarity NPD9622 Approved
0.6516 Remote Similarity NPD955 Approved
0.6515 Remote Similarity NPD2212 Approved
0.6515 Remote Similarity NPD2210 Approved
0.6513 Remote Similarity NPD2469 Approved
0.6513 Remote Similarity NPD2468 Approved
0.6513 Remote Similarity NPD2366 Approved
0.6512 Remote Similarity NPD1793 Approved
0.6512 Remote Similarity NPD1791 Approved
0.6504 Remote Similarity NPD309 Approved
0.6504 Remote Similarity NPD311 Approved
0.6504 Remote Similarity NPD10 Approved
0.6504 Remote Similarity NPD310 Approved
0.6504 Remote Similarity NPD314 Approved
0.6504 Remote Similarity NPD315 Approved
0.6503 Remote Similarity NPD822 Approved
0.65 Remote Similarity NPD1594 Phase 3
0.65 Remote Similarity NPD1595 Approved
0.6497 Remote Similarity NPD1921 Clinical (unspecified phase)
0.6496 Remote Similarity NPD2195 Approved
0.6496 Remote Similarity NPD1160 Phase 2
0.6496 Remote Similarity NPD2194 Approved
0.649 Remote Similarity NPD3229 Phase 2
0.649 Remote Similarity NPD1162 Approved
0.6484 Remote Similarity NPD181 Approved
0.6483 Remote Similarity NPD4598 Approved
0.6483 Remote Similarity NPD4597 Approved
0.6475 Remote Similarity NPD1314 Clinical (unspecified phase)
0.6474 Remote Similarity NPD1168 Approved
0.6467 Remote Similarity NPD3627 Approved
0.6467 Remote Similarity NPD711 Discontinued
0.6466 Remote Similarity NPD9381 Approved
0.6466 Remote Similarity NPD9384 Approved
0.6454 Remote Similarity NPD1106 Discontinued
0.6447 Remote Similarity NPD1557 Discontinued
0.6447 Remote Similarity NPD5617 Suspended
0.6447 Remote Similarity NPD948 Phase 3
0.6446 Remote Similarity NPD3020 Approved
0.6429 Remote Similarity NPD476 Approved
0.6424 Remote Similarity NPD8167 Discontinued
0.6424 Remote Similarity NPD4003 Phase 3
0.6423 Remote Similarity NPD3053 Approved
0.6423 Remote Similarity NPD3055 Approved
0.6418 Remote Similarity NPD1671 Clinical (unspecified phase)
0.6418 Remote Similarity NPD9692 Approved
0.6418 Remote Similarity NPD9693 Approved
0.6415 Remote Similarity NPD4083 Discontinued
0.64 Remote Similarity NPD1159 Approved
0.6395 Remote Similarity NPD6506 Clinical (unspecified phase)
0.6389 Remote Similarity NPD5788 Clinical (unspecified phase)
0.6387 Remote Similarity NPD3241 Phase 2
0.638 Remote Similarity NPD6184 Discontinued
0.6377 Remote Similarity NPD257 Approved
0.6377 Remote Similarity NPD258 Approved
0.6377 Remote Similarity NPD7451 Discontinued
0.6355 Remote Similarity NPD9087 Approved
0.6351 Remote Similarity NPD3301 Approved
0.635 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6345 Remote Similarity NPD1632 Clinical (unspecified phase)
0.6345 Remote Similarity NPD1422 Approved
0.6331 Remote Similarity NPD995 Clinical (unspecified phase)
0.6329 Remote Similarity NPD1850 Phase 3
0.6327 Remote Similarity NPD1625 Approved
0.6325 Remote Similarity NPD6045 Phase 3
0.6316 Remote Similarity NPD1759 Phase 1
0.6312 Remote Similarity NPD2322 Discovery
0.6312 Remote Similarity NPD3975 Discontinued
0.6304 Remote Similarity NPD552 Approved
0.6304 Remote Similarity NPD553 Approved
0.6304 Remote Similarity NPD9567 Approved
0.6301 Remote Similarity NPD9477 Approved
0.6294 Remote Similarity NPD2791 Discontinued
0.6287 Remote Similarity NPD3153 Approved
0.6287 Remote Similarity NPD3154 Approved
0.6277 Remote Similarity NPD1158 Phase 2
0.6275 Remote Similarity NPD5811 Approved
0.6269 Remote Similarity NPD4093 Discontinued
0.6267 Remote Similarity NPD2752 Clinical (unspecified phase)
0.6259 Remote Similarity NPD9619 Approved
0.6259 Remote Similarity NPD599 Approved
0.6259 Remote Similarity NPD859 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