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: NPC92207

*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
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus IC50 = 20550.0 nM PMID[491811]
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei EC50 = 22000.0 nM PMID[491810]
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei EC50 = 34000.0 nM PMID[491810]
NPT471 Organism Trypanosoma brucei brucei Trypanosoma brucei brucei EC50 = 18000.0 nM PMID[491810]
NPT841 Organism Leishmania major Leishmania major EC50 > 100000.0 nM PMID[491810]
NPT842 Organism Leishmania mexicana Leishmania mexicana EC50 > 50000.0 nM PMID[491810]

☑ 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 NPC92207 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
1.0 High Similarity NPC127937
0.9916 High Similarity NPC53305
0.9916 High Similarity NPC257589
0.9754 High Similarity NPC304622
0.9748 High Similarity NPC163083
0.9672 High Similarity NPC226661
0.9669 High Similarity NPC84076
0.9669 High Similarity NPC90128
0.9669 High Similarity NPC303680
0.959 High Similarity NPC151167
0.959 High Similarity NPC276466
0.959 High Similarity NPC123722
0.959 High Similarity NPC123228
0.959 High Similarity NPC5018
0.958 High Similarity NPC201777
0.9516 High Similarity NPC137427
0.9516 High Similarity NPC311419
0.9516 High Similarity NPC215941
0.9516 High Similarity NPC319282
0.9516 High Similarity NPC65935
0.9516 High Similarity NPC275724
0.9516 High Similarity NPC244246
0.9516 High Similarity NPC123196
0.9508 High Similarity NPC179777
0.9426 High Similarity NPC3221
0.9328 High Similarity NPC299406
0.9274 High Similarity NPC12022
0.9274 High Similarity NPC20287
0.9274 High Similarity NPC293641
0.9274 High Similarity NPC20404
0.9262 High Similarity NPC4181
0.9262 High Similarity NPC164778
0.9262 High Similarity NPC106659
0.9262 High Similarity NPC229084
0.9262 High Similarity NPC257976
0.9262 High Similarity NPC160900
0.9262 High Similarity NPC242372
0.9262 High Similarity NPC18984
0.9244 High Similarity NPC470626
0.9206 High Similarity NPC172673
0.92 High Similarity NPC278308
0.9194 High Similarity NPC276014
0.9187 High Similarity NPC273686
0.9187 High Similarity NPC312404
0.918 High Similarity NPC114298
0.9174 High Similarity NPC158949
0.916 High Similarity NPC293619
0.9147 High Similarity NPC152209
0.9127 High Similarity NPC241354
0.9113 High Similarity NPC280767
0.9098 High Similarity NPC194416
0.9098 High Similarity NPC177291
0.9091 High Similarity NPC242885
0.9091 High Similarity NPC56214
0.9091 High Similarity NPC227217
0.9091 High Similarity NPC95614
0.9091 High Similarity NPC165133
0.9091 High Similarity NPC117780
0.9091 High Similarity NPC232316
0.907 High Similarity NPC68779
0.907 High Similarity NPC5310
0.907 High Similarity NPC300776
0.907 High Similarity NPC176814
0.907 High Similarity NPC4982
0.9062 High Similarity NPC239302
0.9055 High Similarity NPC66905
0.9016 High Similarity NPC109083
0.9016 High Similarity NPC189844
0.9016 High Similarity NPC60962
0.9016 High Similarity NPC224814
0.9016 High Similarity NPC207613
0.9016 High Similarity NPC14007
0.9016 High Similarity NPC269843
0.9015 High Similarity NPC474784
0.9008 High Similarity NPC310338
0.9008 High Similarity NPC281298
0.9 High Similarity NPC113295
0.8992 High Similarity NPC327410
0.8952 High Similarity NPC244876
0.8943 High Similarity NPC54872
0.8943 High Similarity NPC470212
0.8943 High Similarity NPC324571
0.8943 High Similarity NPC38996
0.8943 High Similarity NPC262156
0.8943 High Similarity NPC343720
0.8943 High Similarity NPC312675
0.8943 High Similarity NPC473853
0.8943 High Similarity NPC160380
0.8943 High Similarity NPC113865
0.8943 High Similarity NPC184651
0.8931 High Similarity NPC90431
0.8906 High Similarity NPC195292
0.8906 High Similarity NPC142985
0.8881 High Similarity NPC472410
0.8871 High Similarity NPC286573
0.8871 High Similarity NPC85488
0.8862 High Similarity NPC98305
0.8837 High Similarity NPC469480
0.8806 High Similarity NPC19158
0.88 High Similarity NPC280704
0.88 High Similarity NPC31344
0.88 High Similarity NPC471693
0.88 High Similarity NPC317769
0.8797 High Similarity NPC284409
0.877 High Similarity NPC205502
0.8741 High Similarity NPC472332
0.8741 High Similarity NPC472335
0.874 High Similarity NPC120225
0.874 High Similarity NPC213552
0.8712 High Similarity NPC252343
0.8712 High Similarity NPC204592
0.8699 High Similarity NPC24474
0.8699 High Similarity NPC311595
0.8689 High Similarity NPC185738
0.8689 High Similarity NPC280001
0.8689 High Similarity NPC86947
0.8689 High Similarity NPC164386
0.8676 High Similarity NPC229218
0.8676 High Similarity NPC141817
0.8676 High Similarity NPC176030
0.8676 High Similarity NPC169214
0.8676 High Similarity NPC192597
0.8672 High Similarity NPC16651
0.8672 High Similarity NPC281020
0.8672 High Similarity NPC32163
0.8667 High Similarity NPC100675
0.8667 High Similarity NPC29599
0.8667 High Similarity NPC78987
0.8667 High Similarity NPC82336
0.8667 High Similarity NPC282291
0.8667 High Similarity NPC166137
0.8661 High Similarity NPC289459
0.8661 High Similarity NPC9067
0.8661 High Similarity NPC472093
0.8661 High Similarity NPC228771
0.8661 High Similarity NPC57490
0.8661 High Similarity NPC17943
0.8661 High Similarity NPC251855
0.8661 High Similarity NPC116907
0.8661 High Similarity NPC233410
0.8661 High Similarity NPC266705
0.8661 High Similarity NPC298757
0.8661 High Similarity NPC29008
0.8661 High Similarity NPC221077
0.8661 High Similarity NPC193544
0.8661 High Similarity NPC117214
0.8661 High Similarity NPC208950
0.8661 High Similarity NPC148627
0.8661 High Similarity NPC203133
0.8661 High Similarity NPC475169
0.8655 High Similarity NPC8547
0.8655 High Similarity NPC173746
0.8655 High Similarity NPC156840
0.8655 High Similarity NPC257124
0.8651 High Similarity NPC197757
0.8651 High Similarity NPC228922
0.864 High Similarity NPC290451
0.864 High Similarity NPC127389
0.8636 High Similarity NPC471110
0.8629 High Similarity NPC265454
0.8629 High Similarity NPC34634
0.8618 High Similarity NPC474040
0.8618 High Similarity NPC474214
0.8615 High Similarity NPC477705
0.8615 High Similarity NPC477694
0.8613 High Similarity NPC16353
0.8613 High Similarity NPC224884
0.8613 High Similarity NPC209085
0.8613 High Similarity NPC239608
0.8613 High Similarity NPC46161
0.8613 High Similarity NPC46880
0.8607 High Similarity NPC277394
0.8607 High Similarity NPC299252
0.8607 High Similarity NPC19290
0.8607 High Similarity NPC61062
0.8605 High Similarity NPC478215
0.8603 High Similarity NPC31751
0.8603 High Similarity NPC52664
0.8603 High Similarity NPC253481
0.8603 High Similarity NPC253722
0.8594 High Similarity NPC17837
0.8594 High Similarity NPC274356
0.8594 High Similarity NPC304630
0.8593 High Similarity NPC288452
0.8593 High Similarity NPC322021
0.8593 High Similarity NPC289690
0.8583 High Similarity NPC246704
0.8571 High Similarity NPC41562
0.8561 High Similarity NPC475468
0.8551 High Similarity NPC207732
0.855 High Similarity NPC477706
0.8548 High Similarity NPC474320
0.854 High Similarity NPC273657
0.854 High Similarity NPC106920
0.8538 High Similarity NPC83062
0.8529 High Similarity NPC28398
0.8527 High Similarity NPC293054
0.8527 High Similarity NPC159968
0.8527 High Similarity NPC124452
0.8527 High Similarity NPC5428

  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 NPC92207 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
0.9262 High Similarity NPD4379 Clinical (unspecified phase)
0.8689 High Similarity NPD5536 Phase 2
0.8655 High Similarity NPD228 Approved
0.8512 High Similarity NPD5283 Phase 1
0.8397 Intermediate Similarity NPD3027 Phase 3
0.8244 Intermediate Similarity NPD9494 Approved
0.8182 Intermediate Similarity NPD3021 Approved
0.8182 Intermediate Similarity NPD3022 Approved
0.811 Intermediate Similarity NPD1651 Approved
0.8028 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7959 Intermediate Similarity NPD1934 Approved
0.7943 Intermediate Similarity NPD4110 Phase 3
0.7943 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7926 Intermediate Similarity NPD6798 Discontinued
0.7905 Intermediate Similarity NPD2801 Approved
0.7883 Intermediate Similarity NPD6355 Discontinued
0.7879 Intermediate Similarity NPD1283 Approved
0.7852 Intermediate Similarity NPD7095 Approved
0.7846 Intermediate Similarity NPD3847 Discontinued
0.781 Intermediate Similarity NPD4060 Phase 1
0.781 Intermediate Similarity NPD3620 Phase 2
0.781 Intermediate Similarity NPD3619 Clinical (unspecified phase)
0.78 Intermediate Similarity NPD3882 Suspended
0.7786 Intermediate Similarity NPD2935 Discontinued
0.7785 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7737 Intermediate Similarity NPD4062 Phase 3
0.7737 Intermediate Similarity NPD6233 Phase 2
0.7727 Intermediate Similarity NPD3972 Approved
0.7704 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD8166 Discontinued
0.7681 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7681 Intermediate Similarity NPD1613 Approved
0.7669 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD2684 Approved
0.7655 Intermediate Similarity NPD1511 Approved
0.7652 Intermediate Similarity NPD1281 Approved
0.7652 Intermediate Similarity NPD1535 Discovery
0.7615 Intermediate Similarity NPD1894 Discontinued
0.7612 Intermediate Similarity NPD1876 Approved
0.7609 Intermediate Similarity NPD2674 Phase 3
0.7594 Intermediate Similarity NPD1481 Phase 2
0.7594 Intermediate Similarity NPD1608 Approved
0.7584 Intermediate Similarity NPD7028 Phase 2
0.7582 Intermediate Similarity NPD6234 Discontinued
0.7569 Intermediate Similarity NPD4628 Phase 3
0.7564 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7564 Intermediate Similarity NPD6166 Phase 2
0.7559 Intermediate Similarity NPD7843 Approved
0.7557 Intermediate Similarity NPD1357 Approved
0.7554 Intermediate Similarity NPD1558 Phase 1
0.7551 Intermediate Similarity NPD1512 Approved
0.7537 Intermediate Similarity NPD2982 Phase 2
0.7537 Intermediate Similarity NPD2983 Phase 2
0.7519 Intermediate Similarity NPD7157 Approved
0.75 Intermediate Similarity NPD1241 Discontinued
0.75 Intermediate Similarity NPD2932 Approved
0.75 Intermediate Similarity NPD3019 Approved
0.75 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD37 Approved
0.7479 Intermediate Similarity NPD2860 Approved
0.7479 Intermediate Similarity NPD2859 Approved
0.7463 Intermediate Similarity NPD2981 Phase 2
0.7451 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7445 Intermediate Similarity NPD3018 Phase 2
0.7438 Intermediate Similarity NPD3020 Approved
0.7431 Intermediate Similarity NPD4534 Discontinued
0.7429 Intermediate Similarity NPD2979 Phase 3
0.7429 Intermediate Similarity NPD1240 Approved
0.7429 Intermediate Similarity NPD825 Approved
0.7429 Intermediate Similarity NPD826 Approved
0.7429 Intermediate Similarity NPD943 Approved
0.7426 Intermediate Similarity NPD2797 Approved
0.7422 Intermediate Similarity NPD5535 Approved
0.7413 Intermediate Similarity NPD2438 Suspended
0.741 Intermediate Similarity NPD3145 Approved
0.741 Intermediate Similarity NPD3144 Approved
0.741 Intermediate Similarity NPD5110 Phase 2
0.741 Intermediate Similarity NPD5111 Phase 2
0.741 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.741 Intermediate Similarity NPD5109 Approved
0.741 Intermediate Similarity NPD3268 Approved
0.74 Intermediate Similarity NPD3455 Phase 2
0.7397 Intermediate Similarity NPD6190 Approved
0.7395 Intermediate Similarity NPD2933 Approved
0.7395 Intermediate Similarity NPD9296 Approved
0.7395 Intermediate Similarity NPD2934 Approved
0.7386 Intermediate Similarity NPD3817 Phase 2
0.7385 Intermediate Similarity NPD6671 Approved
0.7379 Intermediate Similarity NPD3060 Approved
0.7376 Intermediate Similarity NPD447 Suspended
0.7375 Intermediate Similarity NPD7074 Phase 3
0.7372 Intermediate Similarity NPD2798 Approved
0.7372 Intermediate Similarity NPD257 Approved
0.7372 Intermediate Similarity NPD258 Approved
0.7372 Intermediate Similarity NPD6584 Phase 3
0.7368 Intermediate Similarity NPD4626 Approved
0.7368 Intermediate Similarity NPD17 Approved
0.7361 Intermediate Similarity NPD2344 Approved
0.7358 Intermediate Similarity NPD3818 Discontinued
0.7343 Intermediate Similarity NPD2799 Discontinued
0.7343 Intermediate Similarity NPD1510 Phase 2
0.7338 Intermediate Similarity NPD4966 Approved
0.7338 Intermediate Similarity NPD4965 Approved
0.7338 Intermediate Similarity NPD4967 Phase 2
0.7325 Intermediate Similarity NPD6232 Discontinued
0.7324 Intermediate Similarity NPD1607 Approved
0.7323 Intermediate Similarity NPD5451 Approved
0.7312 Intermediate Similarity NPD7054 Approved
0.731 Intermediate Similarity NPD5958 Discontinued
0.7297 Intermediate Similarity NPD4357 Discontinued
0.7296 Intermediate Similarity NPD7473 Discontinued
0.7293 Intermediate Similarity NPD5585 Approved
0.7267 Intermediate Similarity NPD7472 Approved
0.7267 Intermediate Similarity NPD6662 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD5752 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD2614 Approved
0.7261 Intermediate Similarity NPD7199 Phase 2
0.726 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD3705 Approved
0.7254 Intermediate Similarity NPD230 Phase 1
0.725 Intermediate Similarity NPD7228 Approved
0.7248 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD5647 Approved
0.7241 Intermediate Similarity NPD7266 Discontinued
0.7239 Intermediate Similarity NPD6516 Phase 2
0.7239 Intermediate Similarity NPD5846 Approved
0.7237 Intermediate Similarity NPD4380 Phase 2
0.7234 Intermediate Similarity NPD8032 Phase 2
0.7234 Intermediate Similarity NPD259 Phase 1
0.7226 Intermediate Similarity NPD2922 Phase 1
0.7222 Intermediate Similarity NPD968 Approved
0.7203 Intermediate Similarity NPD6653 Approved
0.7194 Intermediate Similarity NPD2861 Phase 2
0.719 Intermediate Similarity NPD6873 Phase 2
0.7172 Intermediate Similarity NPD4476 Approved
0.7172 Intermediate Similarity NPD4477 Approved
0.7172 Intermediate Similarity NPD6099 Approved
0.7172 Intermediate Similarity NPD6100 Approved
0.7172 Intermediate Similarity NPD6032 Approved
0.7172 Intermediate Similarity NPD2531 Phase 2
0.7171 Intermediate Similarity NPD7458 Discontinued
0.7171 Intermediate Similarity NPD824 Approved
0.717 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD1358 Approved
0.7163 Intermediate Similarity NPD5718 Phase 2
0.7162 Intermediate Similarity NPD2354 Approved
0.7162 Intermediate Similarity NPD2309 Approved
0.7153 Intermediate Similarity NPD6896 Approved
0.7153 Intermediate Similarity NPD6895 Approved
0.7153 Intermediate Similarity NPD6582 Phase 2
0.7153 Intermediate Similarity NPD6583 Phase 3
0.7143 Intermediate Similarity NPD4908 Phase 1
0.7143 Intermediate Similarity NPD4162 Approved
0.7133 Intermediate Similarity NPD555 Phase 2
0.7133 Intermediate Similarity NPD1933 Approved
0.7124 Intermediate Similarity NPD6876 Approved
0.7124 Intermediate Similarity NPD6875 Approved
0.7123 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7117 Intermediate Similarity NPD6797 Phase 2
0.7111 Intermediate Similarity NPD2668 Approved
0.7111 Intermediate Similarity NPD1778 Approved
0.7111 Intermediate Similarity NPD2667 Approved
0.7108 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD2370 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1465 Phase 2
0.7095 Intermediate Similarity NPD7003 Approved
0.7095 Intermediate Similarity NPD3750 Approved
0.7095 Intermediate Similarity NPD6331 Phase 2
0.7091 Intermediate Similarity NPD3534 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD2233 Approved
0.708 Intermediate Similarity NPD2232 Approved
0.708 Intermediate Similarity NPD2230 Approved
0.7078 Intermediate Similarity NPD7110 Phase 1
0.7078 Intermediate Similarity NPD6385 Approved
0.7078 Intermediate Similarity NPD6386 Approved
0.7078 Intermediate Similarity NPD7109 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD2424 Discontinued
0.7075 Intermediate Similarity NPD1549 Phase 2
0.7073 Intermediate Similarity NPD7251 Discontinued
0.7071 Intermediate Similarity NPD9569 Approved
0.707 Intermediate Similarity NPD7075 Discontinued
0.7067 Intermediate Similarity NPD6799 Approved
0.7059 Intermediate Similarity NPD3866 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD3026 Approved
0.7059 Intermediate Similarity NPD3023 Approved
0.7059 Intermediate Similarity NPD3496 Discontinued
0.7055 Intermediate Similarity NPD1501 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD5978 Approved
0.7051 Intermediate Similarity NPD5977 Approved
0.705 Intermediate Similarity NPD3266 Approved
0.705 Intermediate Similarity NPD3267 Approved
0.705 Intermediate Similarity NPD1203 Approved
0.7047 Intermediate Similarity NPD5241 Discontinued
0.7044 Intermediate Similarity NPD8127 Discontinued
0.7044 Intermediate Similarity NPD2821 Approved
0.7042 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD2313 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