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: NPC154345

*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
NPT633 Organism Leishmania donovani Leishmania donovani Inhibition = 30.0 % PMID[522307]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum MIC = 29410.0 nM PMID[522308]

☑ 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 NPC154345 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
0.9796 High Similarity NPC472280
0.9796 High Similarity NPC234255
0.9795 High Similarity NPC237994
0.9793 High Similarity NPC3825
0.9793 High Similarity NPC88804
0.973 High Similarity NPC282307
0.973 High Similarity NPC170026
0.973 High Similarity NPC472455
0.9728 High Similarity NPC170492
0.9664 High Similarity NPC474681
0.9664 High Similarity NPC218313
0.966 High Similarity NPC37684
0.966 High Similarity NPC157784
0.966 High Similarity NPC63187
0.96 High Similarity NPC184755
0.96 High Similarity NPC74178
0.96 High Similarity NPC204879
0.9597 High Similarity NPC471985
0.9597 High Similarity NPC133970
0.9597 High Similarity NPC6633
0.9597 High Similarity NPC5322
0.9597 High Similarity NPC276444
0.9595 High Similarity NPC49402
0.9595 High Similarity NPC273462
0.9595 High Similarity NPC70433
0.9595 High Similarity NPC33051
0.9595 High Similarity NPC227337
0.9592 High Similarity NPC205046
0.9592 High Similarity NPC59162
0.9592 High Similarity NPC304295
0.9589 High Similarity NPC38545
0.9589 High Similarity NPC171916
0.9536 High Similarity NPC476980
0.9536 High Similarity NPC328102
0.9536 High Similarity NPC28241
0.9533 High Similarity NPC476630
0.9533 High Similarity NPC237418
0.9533 High Similarity NPC218871
0.9533 High Similarity NPC52889
0.953 High Similarity NPC200246
0.953 High Similarity NPC230149
0.953 High Similarity NPC57674
0.953 High Similarity NPC117992
0.953 High Similarity NPC168247
0.953 High Similarity NPC152951
0.953 High Similarity NPC256925
0.953 High Similarity NPC133392
0.9527 High Similarity NPC249570
0.9527 High Similarity NPC471982
0.9521 High Similarity NPC203077
0.9521 High Similarity NPC238279
0.9521 High Similarity NPC166036
0.9474 High Similarity NPC29876
0.9474 High Similarity NPC234644
0.9474 High Similarity NPC167678
0.9474 High Similarity NPC259456
0.9467 High Similarity NPC3980
0.9467 High Similarity NPC470600
0.9463 High Similarity NPC476631
0.9463 High Similarity NPC213896
0.9463 High Similarity NPC74924
0.9463 High Similarity NPC192083
0.9463 High Similarity NPC189130
0.9459 High Similarity NPC256406
0.9452 High Similarity NPC108406
0.9448 High Similarity NPC70136
0.9412 High Similarity NPC472448
0.9412 High Similarity NPC329760
0.9412 High Similarity NPC83922
0.9408 High Similarity NPC119209
0.9408 High Similarity NPC471973
0.9408 High Similarity NPC118256
0.9408 High Similarity NPC204290
0.9408 High Similarity NPC476280
0.9408 High Similarity NPC188433
0.9408 High Similarity NPC192686
0.9404 High Similarity NPC161960
0.9404 High Similarity NPC476981
0.9404 High Similarity NPC304008
0.9404 High Similarity NPC27337
0.9404 High Similarity NPC136674
0.9404 High Similarity NPC291508
0.9404 High Similarity NPC273843
0.9404 High Similarity NPC187745
0.9404 High Similarity NPC471209
0.94 High Similarity NPC321779
0.94 High Similarity NPC113906
0.9396 High Similarity NPC324233
0.9396 High Similarity NPC323626
0.9396 High Similarity NPC39732
0.9396 High Similarity NPC106976
0.9396 High Similarity NPC60972
0.9379 High Similarity NPC279121
0.9375 High Similarity NPC147688
0.9375 High Similarity NPC156590
0.9375 High Similarity NPC205006
0.9375 High Similarity NPC118840
0.9375 High Similarity NPC64908
0.9346 High Similarity NPC57715
0.9346 High Similarity NPC474038
0.9346 High Similarity NPC198829
0.9346 High Similarity NPC258331
0.9342 High Similarity NPC197856
0.9342 High Similarity NPC172770
0.9342 High Similarity NPC185258
0.9342 High Similarity NPC46736
0.9338 High Similarity NPC472907
0.9338 High Similarity NPC191146
0.9338 High Similarity NPC278778
0.9338 High Similarity NPC291878
0.9338 High Similarity NPC138243
0.9338 High Similarity NPC35038
0.9338 High Similarity NPC115853
0.9338 High Similarity NPC475799
0.9338 High Similarity NPC195796
0.9338 High Similarity NPC68093
0.9338 High Similarity NPC13779
0.9333 High Similarity NPC298692
0.9333 High Similarity NPC472905
0.9329 High Similarity NPC260895
0.9324 High Similarity NPC287101
0.9324 High Similarity NPC52005
0.9324 High Similarity NPC223579
0.9324 High Similarity NPC65775
0.9324 High Similarity NPC177298
0.9324 High Similarity NPC105512
0.9324 High Similarity NPC87125
0.9324 High Similarity NPC48479
0.9324 High Similarity NPC137062
0.9324 High Similarity NPC183950
0.9324 High Similarity NPC10027
0.9324 High Similarity NPC270465
0.932 High Similarity NPC168803
0.932 High Similarity NPC74881
0.932 High Similarity NPC95864
0.932 High Similarity NPC51443
0.9315 High Similarity NPC311741
0.9315 High Similarity NPC234629
0.931 High Similarity NPC226636
0.931 High Similarity NPC144499
0.931 High Similarity NPC471417
0.931 High Similarity NPC11561
0.931 High Similarity NPC175013
0.9306 High Similarity NPC475680
0.9306 High Similarity NPC270883
0.9306 High Similarity NPC235239
0.9306 High Similarity NPC305355
0.9306 High Similarity NPC172986
0.9306 High Similarity NPC261227
0.929 High Similarity NPC303174
0.9286 High Similarity NPC206605
0.9286 High Similarity NPC474150
0.9286 High Similarity NPC474033
0.9286 High Similarity NPC78332
0.9286 High Similarity NPC474162
0.9286 High Similarity NPC261470
0.9286 High Similarity NPC194427
0.9286 High Similarity NPC474034
0.9281 High Similarity NPC297212
0.9281 High Similarity NPC474960
0.9281 High Similarity NPC472624
0.9281 High Similarity NPC476283
0.9281 High Similarity NPC475784
0.9276 High Similarity NPC219867
0.9276 High Similarity NPC472963
0.9276 High Similarity NPC262286
0.9276 High Similarity NPC78071
0.9276 High Similarity NPC473272
0.9276 High Similarity NPC36852
0.9276 High Similarity NPC474055
0.9276 High Similarity NPC180011
0.9276 High Similarity NPC284820
0.9276 High Similarity NPC67876
0.9276 High Similarity NPC78225
0.9276 High Similarity NPC79053
0.9276 High Similarity NPC472598
0.9272 High Similarity NPC200761
0.9272 High Similarity NPC256612
0.9272 High Similarity NPC45849
0.9272 High Similarity NPC20830
0.9272 High Similarity NPC470327
0.9272 High Similarity NPC477503
0.9267 High Similarity NPC472912
0.9267 High Similarity NPC257648
0.9267 High Similarity NPC477231
0.9267 High Similarity NPC55205
0.9262 High Similarity NPC29231
0.9262 High Similarity NPC286342
0.9262 High Similarity NPC188871
0.9262 High Similarity NPC472279
0.9262 High Similarity NPC149127
0.9262 High Similarity NPC85131
0.9262 High Similarity NPC184136
0.9257 High Similarity NPC196277
0.9257 High Similarity NPC119059
0.9257 High Similarity NPC195202
0.9257 High Similarity NPC194653
0.9257 High Similarity NPC139364
0.9257 High Similarity NPC43669
0.9257 High Similarity NPC203747

  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 NPC154345 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
0.9463 High Similarity NPD2393 Clinical (unspecified phase)
0.9379 High Similarity NPD1511 Approved
0.9252 High Similarity NPD1512 Approved
0.9205 High Similarity NPD2801 Approved
0.9139 High Similarity NPD1934 Approved
0.9054 High Similarity NPD7410 Clinical (unspecified phase)
0.9054 High Similarity NPD4378 Clinical (unspecified phase)
0.8961 High Similarity NPD3882 Suspended
0.8758 High Similarity NPD4380 Phase 2
0.8699 High Similarity NPD1510 Phase 2
0.8696 High Similarity NPD3818 Discontinued
0.8688 High Similarity NPD6168 Clinical (unspecified phase)
0.8688 High Similarity NPD6166 Phase 2
0.8688 High Similarity NPD6167 Clinical (unspecified phase)
0.8662 High Similarity NPD7075 Discontinued
0.8654 High Similarity NPD3817 Phase 2
0.8649 High Similarity NPD1549 Phase 2
0.8639 High Similarity NPD2796 Approved
0.859 High Similarity NPD7819 Suspended
0.859 High Similarity NPD7096 Clinical (unspecified phase)
0.8581 High Similarity NPD1550 Clinical (unspecified phase)
0.8581 High Similarity NPD1552 Clinical (unspecified phase)
0.8552 High Similarity NPD943 Approved
0.8552 High Similarity NPD1240 Approved
0.8528 High Similarity NPD7054 Approved
0.8526 High Similarity NPD6801 Discontinued
0.8481 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.8476 Intermediate Similarity NPD7472 Approved
0.8476 Intermediate Similarity NPD7074 Phase 3
0.8462 Intermediate Similarity NPD7411 Suspended
0.8438 Intermediate Similarity NPD5494 Approved
0.8435 Intermediate Similarity NPD1607 Approved
0.8428 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8424 Intermediate Similarity NPD6797 Phase 2
0.8418 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8373 Intermediate Similarity NPD7251 Discontinued
0.8366 Intermediate Similarity NPD6799 Approved
0.8333 Intermediate Similarity NPD6232 Discontinued
0.8293 Intermediate Similarity NPD7473 Discontinued
0.8289 Intermediate Similarity NPD3750 Approved
0.8214 Intermediate Similarity NPD7808 Phase 3
0.8214 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8193 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8165 Intermediate Similarity NPD6599 Discontinued
0.816 Intermediate Similarity NPD6959 Discontinued
0.8158 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.8148 Intermediate Similarity NPD919 Approved
0.8146 Intermediate Similarity NPD2935 Discontinued
0.8137 Intermediate Similarity NPD7768 Phase 2
0.8125 Intermediate Similarity NPD1465 Phase 2
0.8121 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.8105 Intermediate Similarity NPD1243 Approved
0.8105 Intermediate Similarity NPD2800 Approved
0.8105 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8086 Intermediate Similarity NPD3749 Approved
0.8084 Intermediate Similarity NPD5844 Phase 1
0.8049 Intermediate Similarity NPD1247 Approved
0.8047 Intermediate Similarity NPD6559 Discontinued
0.8027 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7975 Intermediate Similarity NPD5403 Approved
0.7963 Intermediate Similarity NPD5402 Approved
0.7961 Intermediate Similarity NPD3748 Approved
0.7961 Intermediate Similarity NPD2799 Discontinued
0.7961 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7959 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7952 Intermediate Similarity NPD3926 Phase 2
0.7919 Intermediate Similarity NPD2313 Discontinued
0.7908 Intermediate Similarity NPD6099 Approved
0.7908 Intermediate Similarity NPD1551 Phase 2
0.7908 Intermediate Similarity NPD6100 Approved
0.7881 Intermediate Similarity NPD230 Phase 1
0.7875 Intermediate Similarity NPD3226 Approved
0.7862 Intermediate Similarity NPD920 Approved
0.7862 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD2344 Approved
0.7848 Intermediate Similarity NPD5401 Approved
0.7848 Intermediate Similarity NPD2533 Approved
0.7848 Intermediate Similarity NPD2532 Approved
0.7848 Intermediate Similarity NPD2534 Approved
0.7843 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7834 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7829 Intermediate Similarity NPD6651 Approved
0.7821 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD1613 Approved
0.7815 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7791 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD5953 Discontinued
0.7763 Intermediate Similarity NPD447 Suspended
0.7742 Intermediate Similarity NPD2346 Discontinued
0.7736 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7707 Intermediate Similarity NPD4628 Phase 3
0.7707 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7703 Intermediate Similarity NPD1203 Approved
0.7673 Intermediate Similarity NPD7390 Discontinued
0.7661 Intermediate Similarity NPD7286 Phase 2
0.7658 Intermediate Similarity NPD2309 Approved
0.7651 Intermediate Similarity NPD2798 Approved
0.7637 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7616 Intermediate Similarity NPD3027 Phase 3
0.7616 Intermediate Similarity NPD4625 Phase 3
0.7613 Intermediate Similarity NPD4308 Phase 3
0.7568 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7566 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7566 Intermediate Similarity NPD3268 Approved
0.7562 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD1933 Approved
0.7528 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD7199 Phase 2
0.75 Intermediate Similarity NPD9717 Approved
0.75 Intermediate Similarity NPD7033 Discontinued
0.7483 Intermediate Similarity NPD9494 Approved
0.7473 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7467 Intermediate Similarity NPD2797 Approved
0.7444 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD6190 Approved
0.7434 Intermediate Similarity NPD6832 Phase 2
0.7434 Intermediate Similarity NPD4908 Phase 1
0.7432 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD422 Phase 1
0.7427 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7399 Intermediate Similarity NPD3751 Discontinued
0.7397 Intermediate Similarity NPD1548 Phase 1
0.7396 Intermediate Similarity NPD6234 Discontinued
0.7383 Intermediate Similarity NPD1608 Approved
0.7383 Intermediate Similarity NPD9269 Phase 2
0.7378 Intermediate Similarity NPD1653 Approved
0.7363 Intermediate Similarity NPD4363 Phase 3
0.7363 Intermediate Similarity NPD4360 Phase 2
0.736 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD4307 Phase 2
0.7351 Intermediate Similarity NPD1470 Approved
0.7342 Intermediate Similarity NPD5404 Approved
0.7342 Intermediate Similarity NPD5405 Approved
0.7342 Intermediate Similarity NPD5406 Approved
0.7342 Intermediate Similarity NPD5408 Approved
0.7338 Intermediate Similarity NPD411 Approved
0.7333 Intermediate Similarity NPD4749 Approved
0.7322 Intermediate Similarity NPD4361 Phase 2
0.7322 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7321 Intermediate Similarity NPD4288 Approved
0.7315 Intermediate Similarity NPD1610 Phase 2
0.7315 Intermediate Similarity NPD1201 Approved
0.7308 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD5124 Phase 1
0.7308 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7302 Intermediate Similarity NPD7584 Approved
0.7301 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7285 Intermediate Similarity NPD3225 Approved
0.7267 Intermediate Similarity NPD5710 Approved
0.7267 Intermediate Similarity NPD3787 Discontinued
0.7267 Intermediate Similarity NPD5711 Approved
0.7256 Intermediate Similarity NPD5049 Phase 3
0.7247 Intermediate Similarity NPD8312 Approved
0.7247 Intermediate Similarity NPD8313 Approved
0.7237 Intermediate Similarity NPD3266 Approved
0.7237 Intermediate Similarity NPD3267 Approved
0.7232 Intermediate Similarity NPD7685 Pre-registration
0.7229 Intermediate Similarity NPD7458 Discontinued
0.7229 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD3764 Approved
0.7222 Intermediate Similarity NPD8434 Phase 2
0.7222 Intermediate Similarity NPD2354 Approved
0.7216 Intermediate Similarity NPD1729 Discontinued
0.7205 Intermediate Similarity NPD2654 Approved
0.7202 Intermediate Similarity NPD37 Approved
0.7195 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD1471 Phase 3
0.7186 Intermediate Similarity NPD6585 Discontinued
0.7181 Intermediate Similarity NPD17 Approved
0.7176 Intermediate Similarity NPD4967 Phase 2
0.7176 Intermediate Similarity NPD4965 Approved
0.7176 Intermediate Similarity NPD4966 Approved
0.7168 Intermediate Similarity NPD7229 Phase 3
0.7166 Intermediate Similarity NPD6777 Approved
0.7166 Intermediate Similarity NPD6780 Approved
0.7166 Intermediate Similarity NPD6782 Approved
0.7166 Intermediate Similarity NPD6776 Approved
0.7166 Intermediate Similarity NPD6779 Approved
0.7166 Intermediate Similarity NPD6778 Approved
0.7166 Intermediate Similarity NPD6781 Approved
0.7152 Intermediate Similarity NPD3972 Approved
0.7143 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD4287 Approved
0.7134 Intermediate Similarity NPD4060 Phase 1
0.7127 Intermediate Similarity NPD8150 Discontinued
0.7126 Intermediate Similarity NPD5242 Approved
0.7124 Intermediate Similarity NPD1164 Approved
0.7118 Intermediate Similarity NPD2296 Approved
0.7115 Intermediate Similarity NPD1296 Phase 2
0.7115 Intermediate Similarity NPD6798 Discontinued
0.7115 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD9268 Approved
0.7102 Intermediate Similarity NPD7228 Approved
0.7101 Intermediate Similarity NPD6844 Discontinued
0.7095 Intermediate Similarity NPD5536 Phase 2
0.7086 Intermediate Similarity NPD2403 Approved
0.7055 Intermediate Similarity NPD8166 Discontinued
0.7055 Intermediate Similarity NPD7003 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