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: NPC24339

*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
NPT35 Others n.a. IC50 = 2500.0 nM PMID[481296]

☑ 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 NPC24339 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 NPC94220
1.0 High Similarity NPC166456
1.0 High Similarity NPC98083
1.0 High Similarity NPC7543
0.9868 High Similarity NPC109061
0.9739 High Similarity NPC124747
0.9739 High Similarity NPC155754
0.9735 High Similarity NPC165483
0.9615 High Similarity NPC9309
0.961 High Similarity NPC177100
0.961 High Similarity NPC139540
0.9172 High Similarity NPC24164
0.9136 High Similarity NPC65333
0.9097 High Similarity NPC8712
0.908 High Similarity NPC98583
0.9045 High Similarity NPC114179
0.9045 High Similarity NPC38779
0.9045 High Similarity NPC156818
0.9045 High Similarity NPC289322
0.9045 High Similarity NPC68324
0.9045 High Similarity NPC160512
0.9018 High Similarity NPC271848
0.9018 High Similarity NPC262580
0.9018 High Similarity NPC81332
0.9018 High Similarity NPC100251
0.9018 High Similarity NPC212038
0.9018 High Similarity NPC289396
0.9013 High Similarity NPC18185
0.9013 High Similarity NPC262911
0.9013 High Similarity NPC294558
0.9013 High Similarity NPC70409
0.9013 High Similarity NPC263940
0.9013 High Similarity NPC236202
0.9013 High Similarity NPC204770
0.9013 High Similarity NPC82917
0.9013 High Similarity NPC170103
0.9013 High Similarity NPC108811
0.9013 High Similarity NPC58190
0.9013 High Similarity NPC202742
0.8981 High Similarity NPC291948
0.8981 High Similarity NPC250436
0.8981 High Similarity NPC318432
0.8981 High Similarity NPC88803
0.8981 High Similarity NPC104983
0.8981 High Similarity NPC300845
0.8947 High Similarity NPC96576
0.8931 High Similarity NPC53889
0.8922 High Similarity NPC53680
0.8922 High Similarity NPC208797
0.891 High Similarity NPC474656
0.8902 High Similarity NPC186847
0.8902 High Similarity NPC472454
0.8902 High Similarity NPC257667
0.8896 High Similarity NPC211561
0.8889 High Similarity NPC471823
0.8889 High Similarity NPC224851
0.8882 High Similarity NPC121290
0.8875 High Similarity NPC142252
0.8868 High Similarity NPC87317
0.8867 High Similarity NPC178054
0.8854 High Similarity NPC268484
0.8846 High Similarity NPC469944
0.8846 High Similarity NPC226108
0.8846 High Similarity NPC134911
0.8846 High Similarity NPC46283
0.8846 High Similarity NPC44192
0.8846 High Similarity NPC322899
0.8846 High Similarity NPC272552
0.8841 High Similarity NPC180768
0.8834 High Similarity NPC473818
0.8831 High Similarity NPC20757
0.8831 High Similarity NPC227516
0.8827 High Similarity NPC142614
0.8827 High Similarity NPC471788
0.8824 High Similarity NPC268515
0.8824 High Similarity NPC40222
0.882 High Similarity NPC12326
0.882 High Similarity NPC55121
0.879 High Similarity NPC306267
0.879 High Similarity NPC20050
0.879 High Similarity NPC223720
0.8788 High Similarity NPC67134
0.8788 High Similarity NPC47140
0.8773 High Similarity NPC13481
0.8773 High Similarity NPC320741
0.8773 High Similarity NPC171985
0.8773 High Similarity NPC207575
0.8758 High Similarity NPC97812
0.875 High Similarity NPC117418
0.875 High Similarity NPC53545
0.8743 High Similarity NPC297574
0.8743 High Similarity NPC67629
0.8743 High Similarity NPC79736
0.8727 High Similarity NPC102277
0.8727 High Similarity NPC279209
0.8726 High Similarity NPC279406
0.8726 High Similarity NPC226809
0.872 High Similarity NPC260266
0.8718 High Similarity NPC477612
0.8712 High Similarity NPC72787
0.8712 High Similarity NPC7688
0.8712 High Similarity NPC7154
0.8712 High Similarity NPC58223
0.8712 High Similarity NPC36916
0.8712 High Similarity NPC125039
0.8712 High Similarity NPC36
0.8704 High Similarity NPC476371
0.8704 High Similarity NPC476247
0.8704 High Similarity NPC174311
0.8704 High Similarity NPC476372
0.8704 High Similarity NPC477841
0.8698 High Similarity NPC125352
0.8698 High Similarity NPC117668
0.8696 High Similarity NPC24627
0.8693 High Similarity NPC28440
0.8693 High Similarity NPC171932
0.869 High Similarity NPC267549
0.8688 High Similarity NPC36077
0.8679 High Similarity NPC292385
0.8679 High Similarity NPC155015
0.8679 High Similarity NPC142479
0.8679 High Similarity NPC125709
0.8671 High Similarity NPC178574
0.8671 High Similarity NPC224161
0.8671 High Similarity NPC65591
0.8667 High Similarity NPC107627
0.8667 High Similarity NPC475212
0.8659 High Similarity NPC43065
0.865 High Similarity NPC67959
0.865 High Similarity NPC45943
0.8647 High Similarity NPC321916
0.8647 High Similarity NPC123259
0.8647 High Similarity NPC129533
0.8647 High Similarity NPC132111
0.8642 High Similarity NPC305987
0.8642 High Similarity NPC186228
0.8642 High Similarity NPC113163
0.8642 High Similarity NPC472632
0.8642 High Similarity NPC103201
0.8642 High Similarity NPC288131
0.8642 High Similarity NPC473106
0.8642 High Similarity NPC165970
0.8642 High Similarity NPC66618
0.8642 High Similarity NPC158188
0.8642 High Similarity NPC289771
0.8642 High Similarity NPC84324
0.8642 High Similarity NPC26326
0.8642 High Similarity NPC469889
0.8634 High Similarity NPC36354
0.8618 High Similarity NPC277331
0.8618 High Similarity NPC100482
0.8616 High Similarity NPC46335
0.8616 High Similarity NPC7178
0.8616 High Similarity NPC62903
0.8614 High Similarity NPC91043
0.8614 High Similarity NPC313304
0.8614 High Similarity NPC78734
0.8614 High Similarity NPC150767
0.8614 High Similarity NPC476365
0.8614 High Similarity NPC218488
0.8608 High Similarity NPC264875
0.8608 High Similarity NPC476434
0.8608 High Similarity NPC163598
0.8608 High Similarity NPC120774
0.8606 High Similarity NPC14662
0.8598 High Similarity NPC477840
0.8596 High Similarity NPC318119
0.859 High Similarity NPC476348
0.859 High Similarity NPC187398
0.859 High Similarity NPC142863
0.8589 High Similarity NPC474033
0.8589 High Similarity NPC471745
0.8589 High Similarity NPC140346
0.8589 High Similarity NPC192258
0.8589 High Similarity NPC474034
0.8589 High Similarity NPC476200
0.8589 High Similarity NPC219927
0.8581 High Similarity NPC260397
0.858 High Similarity NPC476620
0.858 High Similarity NPC476619
0.858 High Similarity NPC292415
0.858 High Similarity NPC476622
0.858 High Similarity NPC101731
0.858 High Similarity NPC476621
0.858 High Similarity NPC476373
0.858 High Similarity NPC476623
0.858 High Similarity NPC289346
0.858 High Similarity NPC174953
0.858 High Similarity NPC476618
0.8571 High Similarity NPC474055
0.8571 High Similarity NPC473108
0.8571 High Similarity NPC147743
0.8571 High Similarity NPC108456
0.8571 High Similarity NPC471209
0.8571 High Similarity NPC4809
0.8571 High Similarity NPC73517
0.8571 High Similarity NPC472598
0.8571 High Similarity NPC125495
0.8563 High Similarity NPC256760
0.8563 High Similarity NPC4200

  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 NPC24339 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
0.8981 High Similarity NPD4868 Clinical (unspecified phase)
0.8712 High Similarity NPD6166 Phase 2
0.8712 High Similarity NPD6167 Clinical (unspecified phase)
0.8712 High Similarity NPD6168 Clinical (unspecified phase)
0.8675 High Similarity NPD7993 Clinical (unspecified phase)
0.8667 High Similarity NPD5844 Phase 1
0.85 High Similarity NPD2393 Clinical (unspecified phase)
0.8494 Intermediate Similarity NPD7228 Approved
0.8415 Intermediate Similarity NPD7199 Phase 2
0.8393 Intermediate Similarity NPD7074 Phase 3
0.8385 Intermediate Similarity NPD1465 Phase 2
0.8333 Intermediate Similarity NPD1613 Approved
0.8333 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.8333 Intermediate Similarity NPD7054 Approved
0.8323 Intermediate Similarity NPD1934 Approved
0.8293 Intermediate Similarity NPD6234 Discontinued
0.8284 Intermediate Similarity NPD7472 Approved
0.8272 Intermediate Similarity NPD8455 Phase 2
0.8235 Intermediate Similarity NPD6797 Phase 2
0.8228 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.821 Intermediate Similarity NPD37 Approved
0.8204 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.8199 Intermediate Similarity NPD4380 Phase 2
0.8187 Intermediate Similarity NPD7251 Discontinued
0.8171 Intermediate Similarity NPD4966 Approved
0.8171 Intermediate Similarity NPD4965 Approved
0.8171 Intermediate Similarity NPD4967 Phase 2
0.8144 Intermediate Similarity NPD6232 Discontinued
0.814 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.8121 Intermediate Similarity NPD7075 Discontinued
0.811 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.8107 Intermediate Similarity NPD7473 Discontinued
0.8084 Intermediate Similarity NPD6959 Discontinued
0.8079 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.8067 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.8059 Intermediate Similarity NPD3818 Discontinued
0.8037 Intermediate Similarity NPD7411 Suspended
0.8035 Intermediate Similarity NPD7808 Phase 3
0.8024 Intermediate Similarity NPD5494 Approved
0.8012 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.8012 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD3817 Phase 2
0.7977 Intermediate Similarity NPD7240 Approved
0.7963 Intermediate Similarity NPD1653 Approved
0.7961 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7947 Intermediate Similarity NPD4908 Phase 1
0.7941 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7939 Intermediate Similarity NPD7819 Suspended
0.7939 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7939 Intermediate Similarity NPD2801 Approved
0.7937 Intermediate Similarity NPD1511 Approved
0.7925 Intermediate Similarity NPD6190 Approved
0.7895 Intermediate Similarity NPD3027 Phase 3
0.7879 Intermediate Similarity NPD6801 Discontinued
0.784 Intermediate Similarity NPD1512 Approved
0.7824 Intermediate Similarity NPD3787 Discontinued
0.7824 Intermediate Similarity NPD7229 Phase 3
0.7797 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7784 Intermediate Similarity NPD8313 Approved
0.7784 Intermediate Similarity NPD8312 Approved
0.7771 Intermediate Similarity NPD6559 Discontinued
0.7738 Intermediate Similarity NPD7768 Phase 2
0.7738 Intermediate Similarity NPD3882 Suspended
0.7727 Intermediate Similarity NPD6798 Discontinued
0.7711 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7697 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5123 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD5124 Phase 1
0.7688 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7679 Intermediate Similarity NPD5402 Approved
0.7673 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7673 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD8127 Discontinued
0.7647 Intermediate Similarity NPD7680 Approved
0.7644 Intermediate Similarity NPD3751 Discontinued
0.764 Intermediate Similarity NPD4628 Phase 3
0.764 Intermediate Similarity NPD3750 Approved
0.764 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD4060 Phase 1
0.7625 Intermediate Similarity NPD1549 Phase 2
0.7622 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.761 Intermediate Similarity NPD6100 Approved
0.761 Intermediate Similarity NPD6099 Approved
0.7607 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD1610 Phase 2
0.7588 Intermediate Similarity NPD3749 Approved
0.758 Intermediate Similarity NPD6355 Discontinued
0.7576 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD5403 Approved
0.7564 Intermediate Similarity NPD6233 Phase 2
0.7562 Intermediate Similarity NPD7266 Discontinued
0.7528 Intermediate Similarity NPD7549 Discontinued
0.75 Intermediate Similarity NPD6799 Approved
0.7486 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7484 Intermediate Similarity NPD7097 Phase 1
0.7472 Intermediate Similarity NPD7685 Pre-registration
0.7469 Intermediate Similarity NPD6674 Discontinued
0.7468 Intermediate Similarity NPD230 Phase 1
0.7455 Intermediate Similarity NPD5401 Approved
0.744 Intermediate Similarity NPD6599 Discontinued
0.7438 Intermediate Similarity NPD7033 Discontinued
0.7434 Intermediate Similarity NPD1608 Approved
0.7419 Intermediate Similarity NPD2861 Phase 2
0.7407 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD2797 Approved
0.7389 Intermediate Similarity NPD3268 Approved
0.7371 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7371 Intermediate Similarity NPD7783 Phase 2
0.7362 Intermediate Similarity NPD1652 Phase 2
0.7358 Intermediate Similarity NPD8151 Discontinued
0.7349 Intermediate Similarity NPD2534 Approved
0.7349 Intermediate Similarity NPD2532 Approved
0.7349 Intermediate Similarity NPD2533 Approved
0.7346 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7346 Intermediate Similarity NPD6002 Phase 3
0.7346 Intermediate Similarity NPD6005 Phase 3
0.7346 Intermediate Similarity NPD6004 Phase 3
0.7346 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7341 Intermediate Similarity NPD919 Approved
0.7329 Intermediate Similarity NPD1510 Phase 2
0.7329 Intermediate Similarity NPD3748 Approved
0.7325 Intermediate Similarity NPD4625 Phase 3
0.7317 Intermediate Similarity NPD4110 Phase 3
0.7317 Intermediate Similarity NPD4109 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD8166 Discontinued
0.7284 Intermediate Similarity NPD2796 Approved
0.7284 Intermediate Similarity NPD2935 Discontinued
0.7278 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD3226 Approved
0.7278 Intermediate Similarity NPD7458 Discontinued
0.7268 Intermediate Similarity NPD8150 Discontinued
0.7256 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD7090 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD17 Approved
0.7234 Intermediate Similarity NPD8090 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD3225 Approved
0.7219 Intermediate Similarity NPD1548 Phase 1
0.7215 Intermediate Similarity NPD7095 Approved
0.7202 Intermediate Similarity NPD6273 Approved
0.7178 Intermediate Similarity NPD1551 Phase 2
0.7178 Intermediate Similarity NPD2438 Suspended
0.7161 Intermediate Similarity NPD4749 Approved
0.716 Intermediate Similarity NPD7427 Discontinued
0.7143 Intermediate Similarity NPD422 Phase 1
0.7134 Intermediate Similarity NPD5762 Approved
0.7134 Intermediate Similarity NPD5763 Approved
0.7108 Intermediate Similarity NPD7003 Approved
0.7102 Intermediate Similarity NPD6746 Phase 2
0.7099 Intermediate Similarity NPD6653 Approved
0.7098 Intermediate Similarity NPD7435 Discontinued
0.7083 Intermediate Similarity NPD7212 Phase 2
0.7083 Intermediate Similarity NPD7213 Phase 3
0.7083 Intermediate Similarity NPD7390 Discontinued
0.7081 Intermediate Similarity NPD943 Approved
0.7081 Intermediate Similarity NPD8434 Phase 2
0.7081 Intermediate Similarity NPD1240 Approved
0.7081 Intermediate Similarity NPD4140 Approved
0.7079 Intermediate Similarity NPD3926 Phase 2
0.7076 Intermediate Similarity NPD8158 Clinical (unspecified phase)
0.707 Intermediate Similarity NPD3266 Approved
0.707 Intermediate Similarity NPD3267 Approved
0.7059 Intermediate Similarity NPD920 Approved
0.7041 Intermediate Similarity NPD7585 Approved
0.7041 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7041 Intermediate Similarity NPD7447 Phase 1
0.7037 Intermediate Similarity NPD447 Suspended
0.7033 Intermediate Similarity NPD5953 Discontinued
0.7032 Intermediate Similarity NPD1091 Approved
0.7031 Intermediate Similarity NPD6780 Approved
0.7031 Intermediate Similarity NPD6776 Approved
0.7031 Intermediate Similarity NPD6777 Approved
0.7031 Intermediate Similarity NPD6781 Approved
0.7031 Intermediate Similarity NPD6779 Approved
0.7031 Intermediate Similarity NPD6778 Approved
0.7031 Intermediate Similarity NPD6782 Approved
0.7024 Intermediate Similarity NPD6666 Approved
0.7024 Intermediate Similarity NPD6667 Approved
0.7024 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD4062 Phase 3
0.7012 Intermediate Similarity NPD2799 Discontinued
0.701 Intermediate Similarity NPD4004 Approved
0.701 Intermediate Similarity NPD4002 Approved
0.7006 Intermediate Similarity NPD1283 Approved
0.7 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.6995 Remote Similarity NPD7039 Approved
0.6995 Remote Similarity NPD3452 Approved
0.6995 Remote Similarity NPD2494 Approved
0.6995 Remote Similarity NPD3450 Approved
0.6995 Remote Similarity NPD7038 Approved
0.6995 Remote Similarity NPD2493 Approved
0.6994 Remote Similarity NPD1607 Approved
0.699 Remote Similarity NPD7583 Approved
0.6988 Remote Similarity NPD5958 Discontinued
0.6988 Remote Similarity NPD2424 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