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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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  Natural Product: NPC284495

*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
NPT317 Uncleic Acid Nucleic Acid Ki = 10000.0 M-1 PMID[573866]

☑ 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 NPC284495 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
0.9295 High Similarity NPC324736
0.9205 High Similarity NPC300540
0.9161 High Similarity NPC470408
0.9161 High Similarity NPC474824
0.9161 High Similarity NPC182921
0.9161 High Similarity NPC218870
0.9156 High Similarity NPC470569
0.9103 High Similarity NPC226656
0.9103 High Similarity NPC66508
0.9091 High Similarity NPC470568
0.9091 High Similarity NPC255641
0.9091 High Similarity NPC147735
0.9091 High Similarity NPC294646
0.9091 High Similarity NPC290954
0.9045 High Similarity NPC474861
0.902 High Similarity NPC478018
0.9013 High Similarity NPC478019
0.9012 High Similarity NPC472058
0.9012 High Similarity NPC470341
0.9012 High Similarity NPC324522
0.9012 High Similarity NPC234497
0.9012 High Similarity NPC105414
0.8994 High Similarity NPC476506
0.8963 High Similarity NPC473113
0.8938 High Similarity NPC472261
0.8896 High Similarity NPC56433
0.8896 High Similarity NPC312929
0.8896 High Similarity NPC126767
0.8896 High Similarity NPC245584
0.8896 High Similarity NPC118027
0.8896 High Similarity NPC289042
0.8896 High Similarity NPC190648
0.8889 High Similarity NPC472049
0.8882 High Similarity NPC478229
0.8875 High Similarity NPC470342
0.8875 High Similarity NPC472060
0.8875 High Similarity NPC472052
0.8874 High Similarity NPC124365
0.8861 High Similarity NPC66029
0.8861 High Similarity NPC68727
0.8854 High Similarity NPC40356
0.8854 High Similarity NPC154683
0.8848 High Similarity NPC477836
0.8824 High Similarity NPC477409
0.8812 High Similarity NPC186113
0.8797 High Similarity NPC208806
0.8797 High Similarity NPC155686
0.8797 High Similarity NPC135522
0.8788 High Similarity NPC478021
0.8782 High Similarity NPC329933
0.878 High Similarity NPC76647
0.878 High Similarity NPC225419
0.878 High Similarity NPC473094
0.8774 High Similarity NPC34802
0.8773 High Similarity NPC478020
0.8773 High Similarity NPC472051
0.8773 High Similarity NPC478022
0.8773 High Similarity NPC472057
0.8766 High Similarity NPC34482
0.8766 High Similarity NPC49282
0.8765 High Similarity NPC473961
0.8758 High Similarity NPC53016
0.8757 High Similarity NPC315221
0.8757 High Similarity NPC208069
0.875 High Similarity NPC44199
0.875 High Similarity NPC281137
0.875 High Similarity NPC474637
0.875 High Similarity NPC282390
0.875 High Similarity NPC67197
0.8743 High Similarity NPC477992
0.8743 High Similarity NPC477991
0.8742 High Similarity NPC1268
0.8735 High Similarity NPC294501
0.8734 High Similarity NPC470338
0.8734 High Similarity NPC51824
0.8734 High Similarity NPC470340
0.8734 High Similarity NPC268992
0.8734 High Similarity NPC474843
0.8734 High Similarity NPC113608
0.8734 High Similarity NPC180944
0.8734 High Similarity NPC470337
0.8727 High Similarity NPC473095
0.8727 High Similarity NPC473096
0.8726 High Similarity NPC315520
0.872 High Similarity NPC477835
0.8718 High Similarity NPC112816
0.8712 High Similarity NPC476505
0.8712 High Similarity NPC290160
0.871 High Similarity NPC470570
0.8706 High Similarity NPC313452
0.8704 High Similarity NPC478134
0.8704 High Similarity NPC316457
0.8704 High Similarity NPC311740
0.8704 High Similarity NPC478222
0.8701 High Similarity NPC21599
0.8701 High Similarity NPC471906
0.8701 High Similarity NPC48762
0.8701 High Similarity NPC301751
0.8701 High Similarity NPC193703
0.8701 High Similarity NPC19896
0.8701 High Similarity NPC245482
0.8693 High Similarity NPC69755
0.8688 High Similarity NPC478223
0.8683 High Similarity NPC154986
0.8679 High Similarity NPC329844
0.8679 High Similarity NPC280530
0.8679 High Similarity NPC193200
0.8679 High Similarity NPC178964
0.8679 High Similarity NPC95842
0.8671 High Similarity NPC230848
0.8671 High Similarity NPC478148
0.8671 High Similarity NPC46882
0.8671 High Similarity NPC132990
0.8671 High Similarity NPC149526
0.8671 High Similarity NPC474417
0.8662 High Similarity NPC80370
0.8659 High Similarity NPC469664
0.8659 High Similarity NPC26386
0.865 High Similarity NPC472059
0.8645 High Similarity NPC471683
0.8645 High Similarity NPC474630
0.8642 High Similarity NPC470810
0.8642 High Similarity NPC84571
0.8642 High Similarity NPC471976
0.8636 High Similarity NPC148545
0.8636 High Similarity NPC167663
0.8634 High Similarity NPC263483
0.8634 High Similarity NPC201127
0.8625 High Similarity NPC3898
0.8623 High Similarity NPC111536
0.8623 High Similarity NPC5029
0.8623 High Similarity NPC271385
0.8623 High Similarity NPC30432
0.8623 High Similarity NPC76128
0.8616 High Similarity NPC43345
0.8608 High Similarity NPC227122
0.8608 High Similarity NPC202595
0.8608 High Similarity NPC225854
0.8608 High Similarity NPC205766
0.8608 High Similarity NPC37348
0.8608 High Similarity NPC61258
0.8606 High Similarity NPC30027
0.8606 High Similarity NPC251336
0.8599 High Similarity NPC472841
0.8599 High Similarity NPC2569
0.8599 High Similarity NPC172329
0.8598 High Similarity NPC101769
0.8598 High Similarity NPC100849
0.8598 High Similarity NPC472053
0.859 High Similarity NPC136878
0.859 High Similarity NPC285122
0.8589 High Similarity NPC87431
0.8589 High Similarity NPC3629
0.8589 High Similarity NPC137232
0.8589 High Similarity NPC219686
0.8589 High Similarity NPC269117
0.8589 High Similarity NPC18380
0.8588 High Similarity NPC153578
0.8588 High Similarity NPC114257
0.8588 High Similarity NPC299149
0.8588 High Similarity NPC277710
0.8581 High Similarity NPC51887
0.8581 High Similarity NPC475813
0.8581 High Similarity NPC117836
0.8581 High Similarity NPC475705
0.8581 High Similarity NPC476178
0.858 High Similarity NPC102053
0.858 High Similarity NPC475246
0.858 High Similarity NPC475233
0.858 High Similarity NPC228654
0.8571 High Similarity NPC474360
0.8571 High Similarity NPC98776
0.8571 High Similarity NPC49108
0.8571 High Similarity NPC321980
0.8571 High Similarity NPC470333
0.8571 High Similarity NPC472054
0.8571 High Similarity NPC470087
0.8571 High Similarity NPC135524
0.8571 High Similarity NPC85368
0.8563 High Similarity NPC241874
0.8562 High Similarity NPC210942
0.8562 High Similarity NPC169990
0.8562 High Similarity NPC214632
0.8562 High Similarity NPC107109
0.8562 High Similarity NPC477691
0.8553 High Similarity NPC232645
0.8553 High Similarity NPC72958
0.8553 High Similarity NPC476551
0.8553 High Similarity NPC477276
0.8553 High Similarity NPC476553
0.8553 High Similarity NPC476552
0.8545 High Similarity NPC316262
0.8545 High Similarity NPC314653
0.8544 High Similarity NPC10027
0.8544 High Similarity NPC65775
0.8544 High Similarity NPC266499
0.8543 High Similarity NPC141934
0.8537 High Similarity NPC146837
0.8537 High Similarity NPC472402
0.8537 High Similarity NPC212099

  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 NPC284495 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
0.8882 High Similarity NPD7879 Clinical (unspecified phase)
0.8589 High Similarity NPD6959 Discontinued
0.8531 High Similarity NPD6778 Approved
0.8531 High Similarity NPD6780 Approved
0.8531 High Similarity NPD6781 Approved
0.8531 High Similarity NPD6776 Approved
0.8531 High Similarity NPD6779 Approved
0.8531 High Similarity NPD6782 Approved
0.8531 High Similarity NPD6777 Approved
0.8424 Intermediate Similarity NPD6232 Discontinued
0.8389 Intermediate Similarity NPD7697 Approved
0.8389 Intermediate Similarity NPD7435 Discontinued
0.8389 Intermediate Similarity NPD7698 Approved
0.8389 Intermediate Similarity NPD7696 Phase 3
0.8383 Intermediate Similarity NPD7473 Discontinued
0.8375 Intermediate Similarity NPD4380 Phase 2
0.8343 Intermediate Similarity NPD7871 Phase 2
0.8343 Intermediate Similarity NPD7870 Phase 2
0.8313 Intermediate Similarity NPD3226 Approved
0.8291 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8249 Intermediate Similarity NPD6534 Approved
0.8249 Intermediate Similarity NPD6535 Approved
0.8221 Intermediate Similarity NPD7819 Suspended
0.8207 Intermediate Similarity NPD7701 Phase 2
0.8182 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.8176 Intermediate Similarity NPD5844 Phase 1
0.8176 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8171 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8129 Intermediate Similarity NPD2935 Discontinued
0.8118 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.8118 Intermediate Similarity NPD7874 Approved
0.8114 Intermediate Similarity NPD8150 Discontinued
0.8113 Intermediate Similarity NPD7390 Discontinued
0.8111 Intermediate Similarity NPD7699 Phase 2
0.8111 Intermediate Similarity NPD7700 Phase 2
0.811 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8107 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8107 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8107 Intermediate Similarity NPD6166 Phase 2
0.8075 Intermediate Similarity NPD7801 Approved
0.8072 Intermediate Similarity NPD7075 Discontinued
0.8065 Intermediate Similarity NPD1510 Phase 2
0.8063 Intermediate Similarity NPD2532 Approved
0.8063 Intermediate Similarity NPD2534 Approved
0.8063 Intermediate Similarity NPD2533 Approved
0.8061 Intermediate Similarity NPD5402 Approved
0.8052 Intermediate Similarity NPD1607 Approved
0.8023 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD7411 Suspended
0.7976 Intermediate Similarity NPD5494 Approved
0.7943 Intermediate Similarity NPD8312 Approved
0.7943 Intermediate Similarity NPD8313 Approved
0.7939 Intermediate Similarity NPD6801 Discontinued
0.7935 Intermediate Similarity NPD6823 Phase 2
0.7922 Intermediate Similarity NPD1240 Approved
0.7911 Intermediate Similarity NPD1549 Phase 2
0.7907 Intermediate Similarity NPD3751 Discontinued
0.7895 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7892 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7892 Intermediate Similarity NPD2801 Approved
0.7861 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7848 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7848 Intermediate Similarity NPD2346 Discontinued
0.7848 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7831 Intermediate Similarity NPD1934 Approved
0.7815 Intermediate Similarity NPD1470 Approved
0.7798 Intermediate Similarity NPD3882 Suspended
0.7798 Intermediate Similarity NPD7768 Phase 2
0.7785 Intermediate Similarity NPD5406 Approved
0.7785 Intermediate Similarity NPD5404 Approved
0.7785 Intermediate Similarity NPD5408 Approved
0.7785 Intermediate Similarity NPD2796 Approved
0.7785 Intermediate Similarity NPD5405 Approved
0.7784 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD3787 Discontinued
0.7758 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7754 Intermediate Similarity NPD8320 Phase 1
0.7754 Intermediate Similarity NPD8319 Approved
0.7751 Intermediate Similarity NPD3749 Approved
0.7727 Intermediate Similarity NPD6559 Discontinued
0.7713 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7711 Intermediate Similarity NPD6599 Discontinued
0.7709 Intermediate Similarity NPD8434 Phase 2
0.7704 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD3818 Discontinued
0.7692 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD6213 Phase 3
0.7692 Intermediate Similarity NPD6212 Phase 3
0.7688 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD1512 Approved
0.767 Intermediate Similarity NPD6797 Phase 2
0.767 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7654 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7636 Intermediate Similarity NPD5403 Approved
0.7633 Intermediate Similarity NPD3817 Phase 2
0.7627 Intermediate Similarity NPD7251 Discontinued
0.7622 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD7074 Phase 3
0.7593 Intermediate Similarity NPD7003 Approved
0.7593 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7593 Intermediate Similarity NPD3750 Approved
0.7592 Intermediate Similarity NPD8151 Discontinued
0.7584 Intermediate Similarity NPD7808 Phase 3
0.7561 Intermediate Similarity NPD6799 Approved
0.7561 Intermediate Similarity NPD1511 Approved
0.7557 Intermediate Similarity NPD7054 Approved
0.755 Intermediate Similarity NPD1201 Approved
0.7545 Intermediate Similarity NPD7458 Discontinued
0.7515 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7515 Intermediate Similarity NPD5401 Approved
0.7514 Intermediate Similarity NPD7472 Approved
0.7485 Intermediate Similarity NPD4628 Phase 3
0.7471 Intermediate Similarity NPD5710 Approved
0.7471 Intermediate Similarity NPD5711 Approved
0.7453 Intermediate Similarity NPD6100 Approved
0.7453 Intermediate Similarity NPD1551 Phase 2
0.7453 Intermediate Similarity NPD6099 Approved
0.7439 Intermediate Similarity NPD6190 Approved
0.7423 Intermediate Similarity NPD2800 Approved
0.7423 Intermediate Similarity NPD7783 Phase 2
0.7423 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD1247 Approved
0.7412 Intermediate Similarity NPD37 Approved
0.7407 Intermediate Similarity NPD1471 Phase 3
0.7407 Intermediate Similarity NPD2344 Approved
0.7401 Intermediate Similarity NPD7177 Discontinued
0.7391 Intermediate Similarity NPD2799 Discontinued
0.7375 Intermediate Similarity NPD6651 Approved
0.7374 Intermediate Similarity NPD5953 Discontinued
0.7368 Intermediate Similarity NPD5761 Phase 2
0.7368 Intermediate Similarity NPD5760 Phase 2
0.7365 Intermediate Similarity NPD6273 Approved
0.7342 Intermediate Similarity NPD2313 Discontinued
0.734 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.734 Intermediate Similarity NPD8059 Phase 3
0.733 Intermediate Similarity NPD3926 Phase 2
0.731 Intermediate Similarity NPD6844 Discontinued
0.7308 Intermediate Similarity NPD2798 Approved
0.7289 Intermediate Similarity NPD3300 Phase 2
0.7284 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD3748 Approved
0.7283 Intermediate Similarity NPD4965 Approved
0.7283 Intermediate Similarity NPD4967 Phase 2
0.7283 Intermediate Similarity NPD4966 Approved
0.7278 Intermediate Similarity NPD4625 Phase 3
0.7273 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD1465 Phase 2
0.725 Intermediate Similarity NPD943 Approved
0.7233 Intermediate Similarity NPD3764 Approved
0.7229 Intermediate Similarity NPD2309 Approved
0.7219 Intermediate Similarity NPD920 Approved
0.7211 Intermediate Similarity NPD8285 Discontinued
0.72 Intermediate Similarity NPD6234 Discontinued
0.7198 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7033 Discontinued
0.7167 Intermediate Similarity NPD7286 Phase 2
0.7161 Intermediate Similarity NPD3972 Approved
0.7125 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD1651 Approved
0.7118 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD7228 Approved
0.7107 Intermediate Similarity NPD6832 Phase 2
0.7102 Intermediate Similarity NPD919 Approved
0.7101 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD4360 Phase 2
0.709 Intermediate Similarity NPD4363 Phase 3
0.7083 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD7229 Phase 3
0.7073 Intermediate Similarity NPD4308 Phase 3
0.7073 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD1283 Approved
0.7039 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD1203 Approved
0.7019 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7017 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7011 Intermediate Similarity NPD5034 Approved
0.7011 Intermediate Similarity NPD4955 Approved
0.7011 Intermediate Similarity NPD36 Approved
0.7011 Intermediate Similarity NPD5028 Approved
0.7011 Intermediate Similarity NPD5026 Approved
0.7011 Intermediate Similarity NPD4954 Approved
0.7006 Intermediate Similarity NPD1243 Approved
0.7006 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD4908 Phase 1
0.6994 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6988 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6982 Remote Similarity NPD7236 Approved
0.6982 Remote Similarity NPD643 Clinical (unspecified phase)
0.6977 Remote Similarity NPD7239 Suspended
0.6971 Remote Similarity NPD7654 Discontinued
0.6971 Remote Similarity NPD8455 Phase 2
0.6968 Remote Similarity NPD4626 Approved
0.6962 Remote Similarity NPD1876 Approved
0.6957 Remote Similarity NPD5030 Phase 2

  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