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: NPC89377

*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
NPT2 Others Unspecified Potency n.a. 776.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30895.6 nM PubChem BioAssay data set

☑ 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 NPC89377 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
0.9759 High Similarity NPC220893
0.9753 High Similarity NPC58616
0.9524 High Similarity NPC173443
0.9405 High Similarity NPC304760
0.9 High Similarity NPC249912
0.9 High Similarity NPC92754
0.9 High Similarity NPC276775
0.8916 High Similarity NPC323103
0.8902 High Similarity NPC121800
0.8901 High Similarity NPC78701
0.8901 High Similarity NPC225060
0.8901 High Similarity NPC35448
0.8864 High Similarity NPC119631
0.881 High Similarity NPC270507
0.8804 High Similarity NPC146351
0.878 High Similarity NPC170484
0.8778 High Similarity NPC130398
0.871 High Similarity NPC70624
0.869 High Similarity NPC106313
0.869 High Similarity NPC103387
0.8642 High Similarity NPC175393
0.8605 High Similarity NPC294134
0.8602 High Similarity NPC118343
0.8587 High Similarity NPC325499
0.8571 High Similarity NPC165212
0.8526 High Similarity NPC301943
0.8526 High Similarity NPC474365
0.8511 High Similarity NPC42211
0.8421 Intermediate Similarity NPC188895
0.8404 Intermediate Similarity NPC325497
0.8404 Intermediate Similarity NPC203925
0.8372 Intermediate Similarity NPC288903
0.8333 Intermediate Similarity NPC185501
0.8333 Intermediate Similarity NPC213156
0.8333 Intermediate Similarity NPC78517
0.8333 Intermediate Similarity NPC240108
0.8333 Intermediate Similarity NPC167577
0.8265 Intermediate Similarity NPC119271
0.8214 Intermediate Similarity NPC176228
0.8211 Intermediate Similarity NPC98911
0.8211 Intermediate Similarity NPC472318
0.8202 Intermediate Similarity NPC96625
0.8191 Intermediate Similarity NPC270654
0.8182 Intermediate Similarity NPC56493
0.8172 Intermediate Similarity NPC5472
0.8163 Intermediate Similarity NPC238115
0.8163 Intermediate Similarity NPC269457
0.8144 Intermediate Similarity NPC234305
0.8144 Intermediate Similarity NPC89886
0.814 Intermediate Similarity NPC89950
0.814 Intermediate Similarity NPC303245
0.81 Intermediate Similarity NPC10251
0.81 Intermediate Similarity NPC474364
0.81 Intermediate Similarity NPC17417
0.81 Intermediate Similarity NPC83628
0.81 Intermediate Similarity NPC469636
0.81 Intermediate Similarity NPC265407
0.8095 Intermediate Similarity NPC287790
0.8095 Intermediate Similarity NPC3672
0.8065 Intermediate Similarity NPC23453
0.8061 Intermediate Similarity NPC31786
0.8061 Intermediate Similarity NPC85977
0.8022 Intermediate Similarity NPC9822
0.8021 Intermediate Similarity NPC171843
0.802 Intermediate Similarity NPC196246
0.802 Intermediate Similarity NPC251854
0.802 Intermediate Similarity NPC174099
0.802 Intermediate Similarity NPC93084
0.802 Intermediate Similarity NPC214067
0.8 Intermediate Similarity NPC286608
0.8 Intermediate Similarity NPC169050
0.798 Intermediate Similarity NPC473855
0.798 Intermediate Similarity NPC209632
0.7959 Intermediate Similarity NPC179686
0.7959 Intermediate Similarity NPC60679
0.7959 Intermediate Similarity NPC160382
0.7955 Intermediate Similarity NPC308619
0.7955 Intermediate Similarity NPC324835
0.7955 Intermediate Similarity NPC127491
0.7941 Intermediate Similarity NPC305912
0.7941 Intermediate Similarity NPC210089
0.7941 Intermediate Similarity NPC1082
0.7941 Intermediate Similarity NPC474157
0.7941 Intermediate Similarity NPC260818
0.7941 Intermediate Similarity NPC476003
0.79 Intermediate Similarity NPC472316
0.79 Intermediate Similarity NPC474376
0.79 Intermediate Similarity NPC30594
0.79 Intermediate Similarity NPC37622
0.79 Intermediate Similarity NPC475203
0.79 Intermediate Similarity NPC472315
0.79 Intermediate Similarity NPC1065
0.7889 Intermediate Similarity NPC318107
0.7879 Intermediate Similarity NPC283546
0.7879 Intermediate Similarity NPC114594
0.7864 Intermediate Similarity NPC321852
0.7864 Intermediate Similarity NPC270699
0.7864 Intermediate Similarity NPC82899
0.7857 Intermediate Similarity NPC45613
0.7841 Intermediate Similarity NPC99240
0.78 Intermediate Similarity NPC472919
0.78 Intermediate Similarity NPC128730
0.7788 Intermediate Similarity NPC161611
0.7788 Intermediate Similarity NPC272524
0.7788 Intermediate Similarity NPC128368
0.7778 Intermediate Similarity NPC91820
0.7778 Intermediate Similarity NPC304638
0.7778 Intermediate Similarity NPC475710
0.7778 Intermediate Similarity NPC53299
0.7778 Intermediate Similarity NPC82426
0.7767 Intermediate Similarity NPC167504
0.7755 Intermediate Similarity NPC107101
0.7753 Intermediate Similarity NPC285773
0.7753 Intermediate Similarity NPC208183
0.7753 Intermediate Similarity NPC243289
0.7745 Intermediate Similarity NPC291837
0.7745 Intermediate Similarity NPC99846
0.7745 Intermediate Similarity NPC269023
0.7745 Intermediate Similarity NPC85493
0.7732 Intermediate Similarity NPC210529
0.7732 Intermediate Similarity NPC175852
0.7732 Intermediate Similarity NPC160548
0.7723 Intermediate Similarity NPC176971
0.7723 Intermediate Similarity NPC136962
0.7723 Intermediate Similarity NPC326447
0.7714 Intermediate Similarity NPC474363
0.7714 Intermediate Similarity NPC153053
0.7714 Intermediate Similarity NPC307651
0.7714 Intermediate Similarity NPC308744
0.77 Intermediate Similarity NPC242913
0.77 Intermediate Similarity NPC109637
0.77 Intermediate Similarity NPC171831
0.77 Intermediate Similarity NPC280616
0.7692 Intermediate Similarity NPC474314
0.7692 Intermediate Similarity NPC158282
0.7692 Intermediate Similarity NPC79496
0.7684 Intermediate Similarity NPC261181
0.7677 Intermediate Similarity NPC307425
0.7674 Intermediate Similarity NPC66655
0.767 Intermediate Similarity NPC273837
0.767 Intermediate Similarity NPC234639
0.767 Intermediate Similarity NPC259554
0.7647 Intermediate Similarity NPC277788
0.7647 Intermediate Similarity NPC157473
0.7647 Intermediate Similarity NPC151530
0.7642 Intermediate Similarity NPC210092
0.7642 Intermediate Similarity NPC474685
0.764 Intermediate Similarity NPC87299
0.764 Intermediate Similarity NPC329319
0.764 Intermediate Similarity NPC99394
0.764 Intermediate Similarity NPC103326
0.7629 Intermediate Similarity NPC253423
0.7624 Intermediate Similarity NPC227255
0.7619 Intermediate Similarity NPC474176
0.7614 Intermediate Similarity NPC127343
0.7614 Intermediate Similarity NPC328178
0.7609 Intermediate Similarity NPC322387
0.76 Intermediate Similarity NPC298224
0.7596 Intermediate Similarity NPC25067
0.7596 Intermediate Similarity NPC88868
0.7596 Intermediate Similarity NPC231251
0.7579 Intermediate Similarity NPC77273
0.7576 Intermediate Similarity NPC469481
0.7576 Intermediate Similarity NPC253746
0.7573 Intermediate Similarity NPC469511
0.7573 Intermediate Similarity NPC206341
0.7573 Intermediate Similarity NPC31274
0.757 Intermediate Similarity NPC149691
0.757 Intermediate Similarity NPC216387
0.7556 Intermediate Similarity NPC172984
0.7553 Intermediate Similarity NPC62765
0.7551 Intermediate Similarity NPC475954
0.7551 Intermediate Similarity NPC229242
0.7549 Intermediate Similarity NPC37115
0.7547 Intermediate Similarity NPC190212
0.7547 Intermediate Similarity NPC172525
0.7528 Intermediate Similarity NPC71795
0.7528 Intermediate Similarity NPC117180
0.7527 Intermediate Similarity NPC329064
0.7525 Intermediate Similarity NPC2518
0.7525 Intermediate Similarity NPC38209
0.75 Intermediate Similarity NPC94343
0.75 Intermediate Similarity NPC149545
0.75 Intermediate Similarity NPC155429
0.75 Intermediate Similarity NPC84325
0.7477 Intermediate Similarity NPC306740
0.7475 Intermediate Similarity NPC217621
0.7474 Intermediate Similarity NPC317645
0.7473 Intermediate Similarity NPC304538
0.7453 Intermediate Similarity NPC26615
0.7451 Intermediate Similarity NPC127676
0.7451 Intermediate Similarity NPC288760
0.7451 Intermediate Similarity NPC473393
0.7431 Intermediate Similarity NPC217423
0.7431 Intermediate Similarity NPC45104
0.7431 Intermediate Similarity NPC45794
0.7407 Intermediate Similarity NPC100353
0.7404 Intermediate Similarity NPC281604
0.74 Intermediate Similarity NPC13755
0.7396 Intermediate Similarity NPC321956

  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 NPC89377 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
0.8602 High Similarity NPD1238 Approved
0.81 Intermediate Similarity NPD2182 Approved
0.8061 Intermediate Similarity NPD164 Approved
0.8 Intermediate Similarity NPD1282 Approved
0.7941 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7907 Intermediate Similarity NPD9490 Approved
0.7889 Intermediate Similarity NPD9259 Approved
0.7889 Intermediate Similarity NPD9257 Approved
0.7791 Intermediate Similarity NPD225 Approved
0.7791 Intermediate Similarity NPD227 Approved
0.7753 Intermediate Similarity NPD9491 Approved
0.7742 Intermediate Similarity NPD3673 Approved
0.7742 Intermediate Similarity NPD3672 Approved
0.7732 Intermediate Similarity NPD9495 Approved
0.7723 Intermediate Similarity NPD3134 Approved
0.7708 Intermediate Similarity NPD1989 Approved
0.7684 Intermediate Similarity NPD1202 Approved
0.7674 Intermediate Similarity NPD9294 Approved
0.7647 Intermediate Similarity NPD1358 Approved
0.7609 Intermediate Similarity NPD1087 Approved
0.7553 Intermediate Similarity NPD9256 Approved
0.7553 Intermediate Similarity NPD9258 Approved
0.7551 Intermediate Similarity NPD5926 Approved
0.7528 Intermediate Similarity NPD226 Approved
0.75 Intermediate Similarity NPD5239 Approved
0.75 Intermediate Similarity NPD5235 Approved
0.75 Intermediate Similarity NPD5237 Approved
0.75 Intermediate Similarity NPD5236 Approved
0.75 Intermediate Similarity NPD2067 Discontinued
0.75 Intermediate Similarity NPD5240 Approved
0.7447 Intermediate Similarity NPD800 Approved
0.7447 Intermediate Similarity NPD689 Discontinued
0.7429 Intermediate Similarity NPD2201 Approved
0.7407 Intermediate Similarity NPD4198 Discontinued
0.7368 Intermediate Similarity NPD1089 Approved
0.7368 Intermediate Similarity NPD1090 Approved
0.7368 Intermediate Similarity NPD1086 Approved
0.7364 Intermediate Similarity NPD9545 Approved
0.7358 Intermediate Similarity NPD969 Suspended
0.7333 Intermediate Similarity NPD9250 Approved
0.7315 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD5585 Approved
0.7282 Intermediate Similarity NPD9697 Approved
0.7255 Intermediate Similarity NPD6647 Phase 2
0.7245 Intermediate Similarity NPD9260 Approved
0.7241 Intermediate Similarity NPD9716 Approved
0.7232 Intermediate Similarity NPD1778 Approved
0.7228 Intermediate Similarity NPD2550 Approved
0.7228 Intermediate Similarity NPD2553 Approved
0.7228 Intermediate Similarity NPD2549 Approved
0.7228 Intermediate Similarity NPD2555 Approved
0.7228 Intermediate Similarity NPD2558 Approved
0.7228 Intermediate Similarity NPD2552 Approved
0.7222 Intermediate Similarity NPD1241 Discontinued
0.7216 Intermediate Similarity NPD1088 Approved
0.7207 Intermediate Similarity NPD1894 Discontinued
0.7184 Intermediate Similarity NPD5909 Discontinued
0.7182 Intermediate Similarity NPD9493 Approved
0.7182 Intermediate Similarity NPD5291 Approved
0.7182 Intermediate Similarity NPD5292 Approved
0.7157 Intermediate Similarity NPD4188 Approved
0.7157 Intermediate Similarity NPD4189 Approved
0.7156 Intermediate Similarity NPD2629 Approved
0.7143 Intermediate Similarity NPD1563 Approved
0.7143 Intermediate Similarity NPD1066 Discontinued
0.713 Intermediate Similarity NPD5535 Approved
0.7113 Intermediate Similarity NPD1239 Approved
0.7083 Intermediate Similarity NPD5346 Phase 2
0.7083 Intermediate Similarity NPD5347 Phase 2
0.7071 Intermediate Similarity NPD1693 Approved
0.7053 Intermediate Similarity NPD4793 Discontinued
0.7037 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD694 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD3047 Approved
0.7019 Intermediate Similarity NPD3048 Approved
0.7019 Intermediate Similarity NPD3046 Approved
0.6991 Remote Similarity NPD5691 Approved
0.6983 Remote Similarity NPD4359 Approved
0.6981 Remote Similarity NPD290 Approved
0.6964 Remote Similarity NPD2347 Approved
0.6961 Remote Similarity NPD7798 Approved
0.6961 Remote Similarity NPD9712 Approved
0.6957 Remote Similarity NPD6287 Discontinued
0.6952 Remote Similarity NPD794 Clinical (unspecified phase)
0.6931 Remote Similarity NPD1564 Approved
0.6931 Remote Similarity NPD1566 Phase 3
0.6931 Remote Similarity NPD1565 Approved
0.693 Remote Similarity NPD17 Approved
0.6923 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5667 Approved
0.6923 Remote Similarity NPD2199 Approved
0.6923 Remote Similarity NPD2198 Approved
0.6916 Remote Similarity NPD2684 Approved
0.6916 Remote Similarity NPD6831 Clinical (unspecified phase)
0.69 Remote Similarity NPD688 Clinical (unspecified phase)
0.6887 Remote Similarity NPD968 Approved
0.6887 Remote Similarity NPD811 Approved
0.6887 Remote Similarity NPD810 Approved
0.6887 Remote Similarity NPD2551 Approved
0.6887 Remote Similarity NPD3524 Approved
0.6887 Remote Similarity NPD3526 Approved
0.6887 Remote Similarity NPD2559 Approved
0.6887 Remote Similarity NPD812 Approved
0.687 Remote Similarity NPD3847 Discontinued
0.687 Remote Similarity NPD3496 Discontinued
0.6864 Remote Similarity NPD9567 Approved
0.6864 Remote Similarity NPD552 Approved
0.6864 Remote Similarity NPD553 Approved
0.6863 Remote Similarity NPD9710 Approved
0.6863 Remote Similarity NPD9711 Approved
0.6857 Remote Similarity NPD1237 Approved
0.6852 Remote Similarity NPD4234 Approved
0.6852 Remote Similarity NPD1752 Approved
0.6852 Remote Similarity NPD1756 Approved
0.6852 Remote Similarity NPD4233 Approved
0.681 Remote Similarity NPD1281 Approved
0.681 Remote Similarity NPD4480 Approved
0.681 Remote Similarity NPD518 Clinical (unspecified phase)
0.6809 Remote Similarity NPD3971 Phase 1
0.6807 Remote Similarity NPD1019 Discontinued
0.6804 Remote Similarity NPD531 Approved
0.68 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6796 Remote Similarity NPD2066 Phase 3
0.6792 Remote Similarity NPD5048 Discontinued
0.6783 Remote Similarity NPD5306 Approved
0.6783 Remote Similarity NPD5305 Approved
0.6762 Remote Similarity NPD9261 Approved
0.6757 Remote Similarity NPD6010 Discontinued
0.6752 Remote Similarity NPD9717 Approved
0.6752 Remote Similarity NPD1608 Approved
0.6735 Remote Similarity NPD9249 Phase 1
0.6729 Remote Similarity NPD5704 Approved
0.6729 Remote Similarity NPD6685 Approved
0.6729 Remote Similarity NPD5705 Approved
0.6729 Remote Similarity NPD5706 Approved
0.6724 Remote Similarity NPD4136 Approved
0.6724 Remote Similarity NPD4106 Approved
0.6724 Remote Similarity NPD4135 Approved
0.6697 Remote Similarity NPD550 Approved
0.6697 Remote Similarity NPD551 Approved
0.6697 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6694 Remote Similarity NPD6832 Phase 2
0.6667 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4807 Approved
0.6667 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6667 Remote Similarity NPD111 Approved
0.6667 Remote Similarity NPD4806 Approved
0.6667 Remote Similarity NPD5277 Phase 2
0.6667 Remote Similarity NPD6085 Phase 2
0.6667 Remote Similarity NPD821 Approved
0.6667 Remote Similarity NPD7843 Approved
0.6667 Remote Similarity NPD1535 Discovery
0.6667 Remote Similarity NPD2607 Approved
0.6639 Remote Similarity NPD1283 Approved
0.6639 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6638 Remote Similarity NPD4626 Approved
0.6638 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6612 Remote Similarity NPD454 Approved
0.6612 Remote Similarity NPD4006 Discontinued
0.661 Remote Similarity NPD1481 Phase 2
0.661 Remote Similarity NPD5108 Clinical (unspecified phase)
0.6607 Remote Similarity NPD2652 Approved
0.6607 Remote Similarity NPD2650 Approved
0.6604 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6604 Remote Similarity NPD1929 Approved
0.6604 Remote Similarity NPD1930 Approved
0.6585 Remote Similarity NPD6798 Discontinued
0.6585 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6583 Remote Similarity NPD6362 Approved
0.6583 Remote Similarity NPD2797 Approved
0.6583 Remote Similarity NPD3266 Approved
0.6583 Remote Similarity NPD3267 Approved
0.6577 Remote Similarity NPD9508 Approved
0.6577 Remote Similarity NPD4572 Approved
0.6577 Remote Similarity NPD1137 Approved
0.6577 Remote Similarity NPD1139 Approved
0.6577 Remote Similarity NPD4573 Approved
0.6577 Remote Similarity NPD4571 Approved
0.6569 Remote Similarity NPD2933 Approved
0.6569 Remote Similarity NPD2934 Approved
0.6552 Remote Similarity NPD4102 Approved
0.6552 Remote Similarity NPD4105 Approved
0.6552 Remote Similarity NPD1651 Approved
0.6549 Remote Similarity NPD5951 Approved
0.6549 Remote Similarity NPD4766 Approved
0.6545 Remote Similarity NPD5451 Approved
0.6545 Remote Similarity NPD9713 Approved
0.6538 Remote Similarity NPD9612 Approved
0.6538 Remote Similarity NPD9611 Approved
0.6538 Remote Similarity NPD9609 Approved
0.6535 Remote Similarity NPD159 Clinical (unspecified phase)
0.6532 Remote Similarity NPD4062 Phase 3
0.6532 Remote Similarity NPD4870 Approved
0.6532 Remote Similarity NPD6233 Phase 2
0.6525 Remote Similarity NPD422 Phase 1
0.6525 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6525 Remote Similarity NPD1611 Approved
0.6522 Remote Similarity NPD5536 Phase 2
0.6518 Remote Similarity NPD2497 Approved
0.6518 Remote Similarity NPD1138 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