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: NPC315157

*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
NPT91 Cell Line KB Homo sapiens IC50 = 24.4 ug.mL-1 PMID[491721]
NPT639 Cell Line NCI-H187 Homo sapiens IC50 = 8.31 ug.mL-1 PMID[491721]

☑ 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 NPC315157 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
0.9539 High Similarity NPC16286
0.9351 High Similarity NPC197751
0.9299 High Similarity NPC474763
0.9236 High Similarity NPC474779
0.9182 High Similarity NPC327652
0.9125 High Similarity NPC329119
0.9119 High Similarity NPC317781
0.9103 High Similarity NPC54928
0.9074 High Similarity NPC124470
0.9074 High Similarity NPC109827
0.9 High Similarity NPC474350
0.9 High Similarity NPC270837
0.8987 High Similarity NPC45846
0.8981 High Similarity NPC227062
0.8944 High Similarity NPC472450
0.8944 High Similarity NPC239752
0.8944 High Similarity NPC275780
0.8938 High Similarity NPC294965
0.8931 High Similarity NPC471973
0.8931 High Similarity NPC228785
0.8931 High Similarity NPC14353
0.8931 High Similarity NPC24627
0.8931 High Similarity NPC56085
0.8917 High Similarity NPC20541
0.8917 High Similarity NPC82592
0.8917 High Similarity NPC16082
0.891 High Similarity NPC471982
0.8902 High Similarity NPC158226
0.8889 High Similarity NPC138978
0.8889 High Similarity NPC13481
0.8889 High Similarity NPC39091
0.8889 High Similarity NPC207575
0.8882 High Similarity NPC152659
0.8882 High Similarity NPC248638
0.8882 High Similarity NPC186686
0.8882 High Similarity NPC23298
0.8882 High Similarity NPC249181
0.8882 High Similarity NPC189473
0.8882 High Similarity NPC236521
0.8875 High Similarity NPC66288
0.8875 High Similarity NPC278052
0.8875 High Similarity NPC40491
0.8875 High Similarity NPC61010
0.8868 High Similarity NPC37502
0.8868 High Similarity NPC40702
0.8868 High Similarity NPC267627
0.8868 High Similarity NPC100123
0.8861 High Similarity NPC471985
0.8861 High Similarity NPC150227
0.8854 High Similarity NPC281477
0.8846 High Similarity NPC204350
0.8827 High Similarity NPC191930
0.8827 High Similarity NPC303174
0.8827 High Similarity NPC85057
0.8827 High Similarity NPC130920
0.8827 High Similarity NPC471788
0.882 High Similarity NPC229632
0.882 High Similarity NPC474150
0.882 High Similarity NPC25152
0.882 High Similarity NPC474162
0.882 High Similarity NPC144843
0.8812 High Similarity NPC320359
0.8812 High Similarity NPC36217
0.8805 High Similarity NPC222689
0.8805 High Similarity NPC300727
0.8805 High Similarity NPC247713
0.8805 High Similarity NPC84935
0.8805 High Similarity NPC241904
0.8805 High Similarity NPC199463
0.8805 High Similarity NPC190020
0.8805 High Similarity NPC136674
0.8805 High Similarity NPC78103
0.8805 High Similarity NPC77679
0.8805 High Similarity NPC217677
0.8805 High Similarity NPC37543
0.8805 High Similarity NPC35598
0.8805 High Similarity NPC165977
0.8797 High Similarity NPC199926
0.8797 High Similarity NPC130589
0.8797 High Similarity NPC79998
0.8797 High Similarity NPC38898
0.8797 High Similarity NPC134287
0.879 High Similarity NPC175978
0.879 High Similarity NPC289968
0.879 High Similarity NPC295646
0.879 High Similarity NPC199773
0.8788 High Similarity NPC471181
0.878 High Similarity NPC99613
0.878 High Similarity NPC165979
0.878 High Similarity NPC49487
0.878 High Similarity NPC163130
0.8773 High Similarity NPC20237
0.8773 High Similarity NPC43319
0.8773 High Similarity NPC472452
0.8773 High Similarity NPC472449
0.8773 High Similarity NPC37870
0.8765 High Similarity NPC234004
0.8765 High Similarity NPC236132
0.8765 High Similarity NPC220313
0.8765 High Similarity NPC7483
0.8765 High Similarity NPC477689
0.8758 High Similarity NPC26326
0.8758 High Similarity NPC259456
0.875 High Similarity NPC74178
0.875 High Similarity NPC476242
0.875 High Similarity NPC280680
0.875 High Similarity NPC204879
0.875 High Similarity NPC83763
0.875 High Similarity NPC238381
0.875 High Similarity NPC168616
0.875 High Similarity NPC235448
0.875 High Similarity NPC184755
0.8743 High Similarity NPC216307
0.8742 High Similarity NPC13779
0.8742 High Similarity NPC14561
0.8742 High Similarity NPC77807
0.8742 High Similarity NPC5379
0.8742 High Similarity NPC274730
0.8742 High Similarity NPC142339
0.8742 High Similarity NPC475799
0.8742 High Similarity NPC472455
0.8734 High Similarity NPC250822
0.8734 High Similarity NPC75279
0.8734 High Similarity NPC170492
0.8734 High Similarity NPC250557
0.8734 High Similarity NPC276409
0.8734 High Similarity NPC93552
0.8726 High Similarity NPC256406
0.872 High Similarity NPC474024
0.872 High Similarity NPC117854
0.872 High Similarity NPC477154
0.872 High Similarity NPC6588
0.872 High Similarity NPC283041
0.872 High Similarity NPC218226
0.8718 High Similarity NPC177298
0.8718 High Similarity NPC48479
0.8712 High Similarity NPC326520
0.8712 High Similarity NPC470773
0.8712 High Similarity NPC50960
0.8712 High Similarity NPC8070
0.8712 High Similarity NPC293319
0.871 High Similarity NPC251188
0.8704 High Similarity NPC201800
0.8704 High Similarity NPC83922
0.8704 High Similarity NPC261470
0.8704 High Similarity NPC8300
0.8704 High Similarity NPC78332
0.8704 High Similarity NPC472448
0.8704 High Similarity NPC329760
0.8696 High Similarity NPC474287
0.8696 High Similarity NPC246478
0.8696 High Similarity NPC192686
0.8696 High Similarity NPC474960
0.8696 High Similarity NPC204290
0.8696 High Similarity NPC297212
0.8696 High Similarity NPC47623
0.8696 High Similarity NPC472055
0.8696 High Similarity NPC200746
0.8696 High Similarity NPC200594
0.8696 High Similarity NPC475886
0.8696 High Similarity NPC118256
0.8696 High Similarity NPC84571
0.8696 High Similarity NPC476980
0.8696 High Similarity NPC292415
0.8696 High Similarity NPC119209
0.8696 High Similarity NPC139036
0.8688 High Similarity NPC302258
0.8688 High Similarity NPC236796
0.8688 High Similarity NPC474681
0.8688 High Similarity NPC178976
0.8688 High Similarity NPC218313
0.8688 High Similarity NPC273843
0.8688 High Similarity NPC262286
0.8688 High Similarity NPC36852
0.8688 High Similarity NPC263483
0.8688 High Similarity NPC52889
0.8688 High Similarity NPC78225
0.8683 High Similarity NPC139350
0.8679 High Similarity NPC196439
0.8679 High Similarity NPC92659
0.8679 High Similarity NPC45849
0.8679 High Similarity NPC200761
0.8679 High Similarity NPC208197
0.8679 High Similarity NPC57674
0.8679 High Similarity NPC234255
0.8679 High Similarity NPC4455
0.8679 High Similarity NPC168247
0.8679 High Similarity NPC470327
0.8679 High Similarity NPC230149
0.8679 High Similarity NPC2476
0.8679 High Similarity NPC280339
0.8679 High Similarity NPC39184
0.8679 High Similarity NPC163780
0.8679 High Similarity NPC183597
0.8679 High Similarity NPC50715
0.8679 High Similarity NPC477503
0.8679 High Similarity NPC138360
0.8679 High Similarity NPC167815
0.8679 High Similarity NPC128863
0.8679 High Similarity NPC152951

  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 NPC315157 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
0.9057 High Similarity NPD6232 Discontinued
0.8889 High Similarity NPD7473 Discontinued
0.8616 High Similarity NPD1465 Phase 2
0.8616 High Similarity NPD2801 Approved
0.8581 High Similarity NPD2532 Approved
0.8581 High Similarity NPD2533 Approved
0.8581 High Similarity NPD2534 Approved
0.8509 High Similarity NPD4868 Clinical (unspecified phase)
0.85 High Similarity NPD2393 Clinical (unspecified phase)
0.8447 Intermediate Similarity NPD3817 Phase 2
0.8438 Intermediate Similarity NPD1934 Approved
0.8333 Intermediate Similarity NPD5844 Phase 1
0.8313 Intermediate Similarity NPD4380 Phase 2
0.8312 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.828 Intermediate Similarity NPD1511 Approved
0.8274 Intermediate Similarity NPD3818 Discontinued
0.8272 Intermediate Similarity NPD7819 Suspended
0.8263 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.8263 Intermediate Similarity NPD6166 Phase 2
0.8263 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8225 Intermediate Similarity NPD7054 Approved
0.8176 Intermediate Similarity NPD7074 Phase 3
0.8176 Intermediate Similarity NPD7472 Approved
0.8176 Intermediate Similarity NPD1512 Approved
0.8171 Intermediate Similarity NPD3882 Suspended
0.8121 Intermediate Similarity NPD7075 Discontinued
0.8113 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8084 Intermediate Similarity NPD6959 Discontinued
0.8072 Intermediate Similarity NPD6234 Discontinued
0.8068 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.8024 Intermediate Similarity NPD5494 Approved
0.8023 Intermediate Similarity NPD6797 Phase 2
0.8 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7988 Intermediate Similarity NPD6801 Discontinued
0.7977 Intermediate Similarity NPD7251 Discontinued
0.7939 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD7808 Phase 3
0.7929 Intermediate Similarity NPD5710 Approved
0.7929 Intermediate Similarity NPD5711 Approved
0.7927 Intermediate Similarity NPD7411 Suspended
0.7919 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7904 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7892 Intermediate Similarity NPD5402 Approved
0.7879 Intermediate Similarity NPD37 Approved
0.7862 Intermediate Similarity NPD3750 Approved
0.7849 Intermediate Similarity NPD7228 Approved
0.7844 Intermediate Similarity NPD7768 Phase 2
0.7844 Intermediate Similarity NPD4965 Approved
0.7844 Intermediate Similarity NPD4966 Approved
0.7844 Intermediate Similarity NPD4967 Phase 2
0.7836 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7834 Intermediate Similarity NPD2935 Discontinued
0.7806 Intermediate Similarity NPD230 Phase 1
0.7803 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7799 Intermediate Similarity NPD2800 Approved
0.7798 Intermediate Similarity NPD3749 Approved
0.7784 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7771 Intermediate Similarity NPD1510 Phase 2
0.7751 Intermediate Similarity NPD919 Approved
0.7716 Intermediate Similarity NPD6799 Approved
0.7716 Intermediate Similarity NPD7390 Discontinued
0.7697 Intermediate Similarity NPD3226 Approved
0.7683 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7683 Intermediate Similarity NPD5403 Approved
0.768 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.767 Intermediate Similarity NPD6559 Discontinued
0.7661 Intermediate Similarity NPD7199 Phase 2
0.7651 Intermediate Similarity NPD6599 Discontinued
0.7643 Intermediate Similarity NPD6651 Approved
0.7628 Intermediate Similarity NPD943 Approved
0.7628 Intermediate Similarity NPD1240 Approved
0.7598 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7572 Intermediate Similarity NPD3926 Phase 2
0.7572 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7562 Intermediate Similarity NPD2346 Discontinued
0.7561 Intermediate Similarity NPD5401 Approved
0.7558 Intermediate Similarity NPD1247 Approved
0.7547 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD3748 Approved
0.7539 Intermediate Similarity NPD8151 Discontinued
0.7532 Intermediate Similarity NPD1607 Approved
0.7516 Intermediate Similarity NPD1549 Phase 2
0.75 Intermediate Similarity NPD2796 Approved
0.75 Intermediate Similarity NPD5404 Approved
0.75 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5408 Approved
0.75 Intermediate Similarity NPD5406 Approved
0.75 Intermediate Similarity NPD5405 Approved
0.7472 Intermediate Similarity NPD7685 Pre-registration
0.747 Intermediate Similarity NPD920 Approved
0.7469 Intermediate Similarity NPD1243 Approved
0.7468 Intermediate Similarity NPD447 Suspended
0.7438 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD8313 Approved
0.7389 Intermediate Similarity NPD2313 Discontinued
0.7389 Intermediate Similarity NPD8312 Approved
0.7378 Intermediate Similarity NPD6190 Approved
0.7374 Intermediate Similarity NPD7240 Approved
0.7363 Intermediate Similarity NPD8150 Discontinued
0.7362 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7349 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD2799 Discontinued
0.7325 Intermediate Similarity NPD3027 Phase 3
0.7318 Intermediate Similarity NPD5953 Discontinued
0.7317 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD4628 Phase 3
0.7314 Intermediate Similarity NPD7229 Phase 3
0.7308 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7284 Intermediate Similarity NPD1551 Phase 2
0.7278 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7277 Intermediate Similarity NPD7435 Discontinued
0.7273 Intermediate Similarity NPD5242 Approved
0.7261 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD5124 Phase 1
0.725 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7247 Intermediate Similarity NPD3751 Discontinued
0.7229 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7219 Intermediate Similarity NPD1653 Approved
0.7216 Intermediate Similarity NPD3787 Discontinued
0.7212 Intermediate Similarity NPD7003 Approved
0.7212 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD6780 Approved
0.7211 Intermediate Similarity NPD6776 Approved
0.7211 Intermediate Similarity NPD6779 Approved
0.7211 Intermediate Similarity NPD6781 Approved
0.7211 Intermediate Similarity NPD6778 Approved
0.7211 Intermediate Similarity NPD6777 Approved
0.7211 Intermediate Similarity NPD6782 Approved
0.7208 Intermediate Similarity NPD9269 Phase 2
0.7207 Intermediate Similarity NPD7286 Phase 2
0.7194 Intermediate Similarity NPD7783 Phase 2
0.7194 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD1613 Approved
0.7188 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1933 Approved
0.7089 Intermediate Similarity NPD9494 Approved
0.7081 Intermediate Similarity NPD4060 Phase 1
0.7081 Intermediate Similarity NPD8434 Phase 2
0.7076 Intermediate Similarity NPD7458 Discontinued
0.7073 Intermediate Similarity NPD6100 Approved
0.7073 Intermediate Similarity NPD6099 Approved
0.7069 Intermediate Similarity NPD5353 Approved
0.7069 Intermediate Similarity NPD4288 Approved
0.7068 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD3764 Approved
0.7056 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7056 Intermediate Similarity NPD7874 Approved
0.7049 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD6674 Discontinued
0.7041 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD6534 Approved
0.7037 Intermediate Similarity NPD6535 Approved
0.703 Intermediate Similarity NPD2344 Approved
0.7011 Intermediate Similarity NPD8455 Phase 2
0.701 Intermediate Similarity NPD7696 Phase 3
0.701 Intermediate Similarity NPD7697 Approved
0.701 Intermediate Similarity NPD7698 Approved
0.7006 Intermediate Similarity NPD1283 Approved
0.7005 Intermediate Similarity NPD4287 Approved
0.7 Intermediate Similarity NPD4625 Phase 3
0.6994 Remote Similarity NPD6386 Approved
0.6994 Remote Similarity NPD6385 Approved
0.6974 Remote Similarity NPD7871 Phase 2
0.6974 Remote Similarity NPD7870 Phase 2
0.697 Remote Similarity NPD2438 Suspended
0.6966 Remote Similarity NPD8127 Discontinued
0.6962 Remote Similarity NPD2797 Approved
0.6962 Remote Similarity NPD1203 Approved
0.6961 Remote Similarity NPD7177 Discontinued
0.6959 Remote Similarity NPD6823 Phase 2
0.6957 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6957 Remote Similarity NPD3268 Approved
0.6957 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6954 Remote Similarity NPD7701 Phase 2
0.6948 Remote Similarity NPD9268 Approved
0.6943 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6937 Remote Similarity NPD6832 Phase 2
0.6928 Remote Similarity NPD7266 Discontinued
0.6927 Remote Similarity NPD7699 Phase 2
0.6927 Remote Similarity NPD7700 Phase 2
0.6923 Remote Similarity NPD7680 Approved
0.6918 Remote Similarity NPD2798 Approved
0.6909 Remote Similarity NPD7033 Discontinued
0.6905 Remote Similarity NPD8166 Discontinued
0.6901 Remote Similarity NPD1940 Clinical (unspecified phase)
0.6899 Remote Similarity NPD3225 Approved
0.6897 Remote Similarity NPD7615 Clinical (unspecified phase)
0.6888 Remote Similarity NPD8320 Phase 1
0.6888 Remote Similarity NPD8319 Approved
0.6879 Remote Similarity NPD1608 Approved
0.6872 Remote Similarity NPD5006 Approved
0.6872 Remote Similarity NPD5005 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