Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC316108

*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
NPT65 Cell Line HepG2 Homo sapiens Potency n.a. 562.3 nM PMID[566101]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency n.a. 6.5 nM PMID[566101]
NPT2 Others Unspecified Potency = 2059.6 nM PMID[566101]

☑ 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 NPC316108 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
0.8778 High Similarity NPC226438
0.8556 High Similarity NPC470877
0.8495 Intermediate Similarity NPC303045
0.8495 Intermediate Similarity NPC161972
0.8462 Intermediate Similarity NPC471307
0.8462 Intermediate Similarity NPC209764
0.8462 Intermediate Similarity NPC121872
0.8462 Intermediate Similarity NPC159178
0.8462 Intermediate Similarity NPC78041
0.8462 Intermediate Similarity NPC74936
0.8462 Intermediate Similarity NPC141139
0.8404 Intermediate Similarity NPC25565
0.8333 Intermediate Similarity NPC471638
0.8316 Intermediate Similarity NPC311242
0.8316 Intermediate Similarity NPC473501
0.8316 Intermediate Similarity NPC475439
0.8191 Intermediate Similarity NPC471309
0.8105 Intermediate Similarity NPC58674
0.8065 Intermediate Similarity NPC172128
0.8043 Intermediate Similarity NPC325441
0.8043 Intermediate Similarity NPC12429
0.7979 Intermediate Similarity NPC245259
0.7959 Intermediate Similarity NPC12730
0.7955 Intermediate Similarity NPC192623
0.79 Intermediate Similarity NPC178681
0.7872 Intermediate Similarity NPC258627
0.7822 Intermediate Similarity NPC194390
0.7822 Intermediate Similarity NPC88267
0.7822 Intermediate Similarity NPC224610
0.7822 Intermediate Similarity NPC113326
0.7723 Intermediate Similarity NPC164859
0.7685 Intermediate Similarity NPC188010
0.767 Intermediate Similarity NPC327481
0.7634 Intermediate Similarity NPC203076
0.7573 Intermediate Similarity NPC211551
0.7553 Intermediate Similarity NPC473031
0.7553 Intermediate Similarity NPC198747
0.7549 Intermediate Similarity NPC471310
0.7549 Intermediate Similarity NPC471317
0.7525 Intermediate Similarity NPC469457
0.7431 Intermediate Similarity NPC470550
0.74 Intermediate Similarity NPC33168
0.7391 Intermediate Similarity NPC14326
0.7383 Intermediate Similarity NPC319579
0.7379 Intermediate Similarity NPC202613
0.7356 Intermediate Similarity NPC244738
0.7347 Intermediate Similarity NPC265521
0.7315 Intermediate Similarity NPC329011
0.7248 Intermediate Similarity NPC474584
0.7241 Intermediate Similarity NPC208302
0.7228 Intermediate Similarity NPC122493
0.7228 Intermediate Similarity NPC10781
0.7228 Intermediate Similarity NPC293628
0.7222 Intermediate Similarity NPC474149
0.7212 Intermediate Similarity NPC178902
0.7191 Intermediate Similarity NPC189371
0.7184 Intermediate Similarity NPC214200
0.7184 Intermediate Similarity NPC228400
0.7182 Intermediate Similarity NPC35850
0.7182 Intermediate Similarity NPC276949
0.7172 Intermediate Similarity NPC323164
0.717 Intermediate Similarity NPC191215
0.717 Intermediate Similarity NPC231705
0.717 Intermediate Similarity NPC274089
0.7158 Intermediate Similarity NPC3210
0.7157 Intermediate Similarity NPC164514
0.7157 Intermediate Similarity NPC290515
0.7157 Intermediate Similarity NPC226096
0.7157 Intermediate Similarity NPC108606
0.7157 Intermediate Similarity NPC303611
0.7155 Intermediate Similarity NPC472415
0.713 Intermediate Similarity NPC258056
0.7129 Intermediate Similarity NPC3371
0.7117 Intermediate Similarity NPC33742
0.7117 Intermediate Similarity NPC118202
0.7079 Intermediate Similarity NPC122327
0.7079 Intermediate Similarity NPC108218
0.7079 Intermediate Similarity NPC112609
0.7079 Intermediate Similarity NPC113000
0.7059 Intermediate Similarity NPC324569
0.7054 Intermediate Similarity NPC317254
0.7054 Intermediate Similarity NPC197470
0.7043 Intermediate Similarity NPC478015
0.7043 Intermediate Similarity NPC478014
0.7043 Intermediate Similarity NPC478016
0.7037 Intermediate Similarity NPC153690
0.7034 Intermediate Similarity NPC472414
0.7033 Intermediate Similarity NPC290638
0.703 Intermediate Similarity NPC20142
0.703 Intermediate Similarity NPC215351
0.7018 Intermediate Similarity NPC310467
0.6991 Remote Similarity NPC2265
0.6991 Remote Similarity NPC147957
0.6991 Remote Similarity NPC470544
0.6991 Remote Similarity NPC82963
0.6989 Remote Similarity NPC309279
0.6981 Remote Similarity NPC226778
0.6981 Remote Similarity NPC147000
0.6981 Remote Similarity NPC304761
0.6981 Remote Similarity NPC150254
0.6975 Remote Similarity NPC278097
0.697 Remote Similarity NPC78154
0.6964 Remote Similarity NPC205652
0.6957 Remote Similarity NPC224544
0.6952 Remote Similarity NPC329375
0.6952 Remote Similarity NPC318154
0.6947 Remote Similarity NPC146703
0.6944 Remote Similarity NPC142297
0.6932 Remote Similarity NPC229235
0.6931 Remote Similarity NPC7067
0.6931 Remote Similarity NPC476483
0.693 Remote Similarity NPC254088
0.693 Remote Similarity NPC38458
0.693 Remote Similarity NPC311737
0.693 Remote Similarity NPC169328
0.693 Remote Similarity NPC470545
0.6916 Remote Similarity NPC67043
0.6915 Remote Similarity NPC231986
0.6897 Remote Similarity NPC476990
0.6889 Remote Similarity NPC299134
0.6881 Remote Similarity NPC96224
0.6881 Remote Similarity NPC24101
0.687 Remote Similarity NPC470546
0.687 Remote Similarity NPC314992
0.687 Remote Similarity NPC237420
0.686 Remote Similarity NPC295478
0.686 Remote Similarity NPC71271
0.686 Remote Similarity NPC116057
0.686 Remote Similarity NPC472413
0.6848 Remote Similarity NPC325662
0.6848 Remote Similarity NPC98269
0.6842 Remote Similarity NPC285926
0.6842 Remote Similarity NPC315276
0.6842 Remote Similarity NPC14672
0.6838 Remote Similarity NPC202521
0.6827 Remote Similarity NPC322598
0.6814 Remote Similarity NPC471318
0.6813 Remote Similarity NPC276699
0.681 Remote Similarity NPC283760
0.6809 Remote Similarity NPC184030
0.6809 Remote Similarity NPC164449
0.6807 Remote Similarity NPC317758
0.6792 Remote Similarity NPC327226
0.678 Remote Similarity NPC252878
0.6752 Remote Similarity NPC80150
0.6752 Remote Similarity NPC190663
0.6752 Remote Similarity NPC45777
0.6752 Remote Similarity NPC477061
0.6748 Remote Similarity NPC183722
0.6739 Remote Similarity NPC139658
0.6737 Remote Similarity NPC133050
0.6723 Remote Similarity NPC46427
0.6723 Remote Similarity NPC6975
0.6698 Remote Similarity NPC155847
0.6698 Remote Similarity NPC289381
0.6695 Remote Similarity NPC71684
0.6694 Remote Similarity NPC42423
0.6667 Remote Similarity NPC107619
0.6667 Remote Similarity NPC125144
0.6667 Remote Similarity NPC121708
0.6667 Remote Similarity NPC319950
0.6667 Remote Similarity NPC73637
0.6667 Remote Similarity NPC65855
0.6667 Remote Similarity NPC121478
0.6667 Remote Similarity NPC292758
0.6667 Remote Similarity NPC142599
0.664 Remote Similarity NPC328070
0.6639 Remote Similarity NPC109151
0.6639 Remote Similarity NPC160493
0.6632 Remote Similarity NPC127343
0.663 Remote Similarity NPC98976
0.6612 Remote Similarity NPC101719
0.661 Remote Similarity NPC160120
0.661 Remote Similarity NPC17388
0.661 Remote Similarity NPC200964
0.661 Remote Similarity NPC53596
0.661 Remote Similarity NPC471308
0.661 Remote Similarity NPC289330
0.6609 Remote Similarity NPC101139
0.6604 Remote Similarity NPC125732
0.6598 Remote Similarity NPC15839
0.6598 Remote Similarity NPC474088
0.6598 Remote Similarity NPC477770
0.6598 Remote Similarity NPC44830
0.6598 Remote Similarity NPC119677
0.6587 Remote Similarity NPC90693
0.6587 Remote Similarity NPC64897
0.6587 Remote Similarity NPC228511
0.6583 Remote Similarity NPC471315
0.6583 Remote Similarity NPC35996
0.6583 Remote Similarity NPC471314
0.6581 Remote Similarity NPC5932
0.6579 Remote Similarity NPC1986
0.6579 Remote Similarity NPC474544
0.6574 Remote Similarity NPC68055
0.6571 Remote Similarity NPC472258
0.6566 Remote Similarity NPC243166
0.6562 Remote Similarity NPC117180
0.6559 Remote Similarity NPC271642
0.6556 Remote Similarity NPC219246

  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 NPC316108 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
0.8681 High Similarity NPD6690 Approved
0.8478 Intermediate Similarity NPD1814 Approved
0.8478 Intermediate Similarity NPD1812 Approved
0.8247 Intermediate Similarity NPD4760 Clinical (unspecified phase)
0.79 Intermediate Similarity NPD1542 Approved
0.78 Intermediate Similarity NPD1540 Approved
0.7755 Intermediate Similarity NPD2487 Clinical (unspecified phase)
0.7745 Intermediate Similarity NPD999 Phase 2
0.7742 Intermediate Similarity NPD9538 Approved
0.7742 Intermediate Similarity NPD187 Approved
0.7732 Intermediate Similarity NPD4814 Discontinued
0.7629 Intermediate Similarity NPD1080 Approved
0.7604 Intermediate Similarity NPD530 Approved
0.7596 Intermediate Similarity NPD6038 Clinical (unspecified phase)
0.7573 Intermediate Similarity NPD5717 Approved
0.7573 Intermediate Similarity NPD1040 Phase 2
0.7547 Intermediate Similarity NPD3643 Approved
0.7547 Intermediate Similarity NPD3644 Approved
0.7547 Intermediate Similarity NPD3642 Approved
0.7526 Intermediate Similarity NPD752 Approved
0.7476 Intermediate Similarity NPD179 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD2895 Discontinued
0.7474 Intermediate Similarity NPD1101 Approved
0.7451 Intermediate Similarity NPD4119 Approved
0.7426 Intermediate Similarity NPD1067 Discontinued
0.7374 Intermediate Similarity NPD1081 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD9728 Phase 1
0.73 Intermediate Similarity NPD2507 Clinical (unspecified phase)
0.7283 Intermediate Similarity NPD472 Approved
0.7282 Intermediate Similarity NPD4719 Phase 2
0.7282 Intermediate Similarity NPD5716 Approved
0.7273 Intermediate Similarity NPD719 Approved
0.7273 Intermediate Similarity NPD720 Approved
0.7257 Intermediate Similarity NPD2212 Approved
0.7257 Intermediate Similarity NPD2210 Approved
0.7248 Intermediate Similarity NPD4165 Phase 2
0.7248 Intermediate Similarity NPD3066 Phase 2
0.7238 Intermediate Similarity NPD1018 Approved
0.7228 Intermediate Similarity NPD528 Clinical (unspecified phase)
0.7228 Intermediate Similarity NPD9566 Approved
0.7184 Intermediate Similarity NPD1275 Phase 2
0.7179 Intermediate Similarity NPD6325 Discontinued
0.7157 Intermediate Similarity NPD9611 Approved
0.7157 Intermediate Similarity NPD253 Approved
0.7157 Intermediate Similarity NPD9609 Approved
0.7157 Intermediate Similarity NPD4117 Approved
0.7157 Intermediate Similarity NPD9612 Approved
0.7115 Intermediate Similarity NPD854 Approved
0.7115 Intermediate Similarity NPD855 Approved
0.7105 Intermediate Similarity NPD5981 Approved
0.71 Intermediate Similarity NPD1066 Discontinued
0.71 Intermediate Similarity NPD1409 Phase 3
0.7091 Intermediate Similarity NPD1762 Approved
0.7091 Intermediate Similarity NPD1764 Approved
0.708 Intermediate Similarity NPD7522 Discontinued
0.7079 Intermediate Similarity NPD9591 Approved
0.7079 Intermediate Similarity NPD9593 Approved
0.7079 Intermediate Similarity NPD9594 Approved
0.7079 Intermediate Similarity NPD9589 Approved
0.7079 Intermediate Similarity NPD9590 Approved
0.7079 Intermediate Similarity NPD9588 Approved
0.7079 Intermediate Similarity NPD80 Approved
0.7079 Intermediate Similarity NPD9592 Approved
0.7075 Intermediate Similarity NPD564 Approved
0.7075 Intermediate Similarity NPD563 Approved
0.7059 Intermediate Similarity NPD1875 Phase 1
0.7054 Intermediate Similarity NPD1348 Approved
0.7037 Intermediate Similarity NPD2678 Approved
0.7037 Intermediate Similarity NPD2679 Approved
0.7027 Intermediate Similarity NPD3147 Approved
0.7027 Intermediate Similarity NPD3148 Approved
0.7027 Intermediate Similarity NPD2659 Approved
0.7027 Intermediate Similarity NPD3149 Approved
0.7027 Intermediate Similarity NPD2658 Approved
0.7027 Intermediate Similarity NPD3150 Approved
0.7009 Intermediate Similarity NPD467 Phase 1
0.7 Intermediate Similarity NPD159 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD3651 Discontinued
0.6991 Remote Similarity NPD1841 Clinical (unspecified phase)
0.699 Remote Similarity NPD1724 Approved
0.6983 Remote Similarity NPD2956 Clinical (unspecified phase)
0.6981 Remote Similarity NPD309 Approved
0.6981 Remote Similarity NPD311 Approved
0.6981 Remote Similarity NPD310 Approved
0.6981 Remote Similarity NPD10 Approved
0.6981 Remote Similarity NPD314 Approved
0.6981 Remote Similarity NPD315 Approved
0.6957 Remote Similarity NPD79 Approved
0.6957 Remote Similarity NPD293 Approved
0.6957 Remote Similarity NPD295 Approved
0.6957 Remote Similarity NPD296 Approved
0.6957 Remote Similarity NPD9563 Approved
0.6957 Remote Similarity NPD9564 Approved
0.6944 Remote Similarity NPD6406 Approved
0.6931 Remote Similarity NPD3719 Approved
0.6931 Remote Similarity NPD1394 Approved
0.6931 Remote Similarity NPD3718 Approved
0.6931 Remote Similarity NPD197 Approved
0.6931 Remote Similarity NPD199 Approved
0.693 Remote Similarity NPD1837 Clinical (unspecified phase)
0.693 Remote Similarity NPD6360 Discontinued
0.6923 Remote Similarity NPD9712 Approved
0.6903 Remote Similarity NPD4031 Approved
0.6903 Remote Similarity NPD4032 Approved
0.6903 Remote Similarity NPD2622 Approved
0.69 Remote Similarity NPD517 Discontinued
0.6887 Remote Similarity NPD4656 Approved
0.6887 Remote Similarity NPD3680 Approved
0.6887 Remote Similarity NPD4658 Approved
0.6887 Remote Similarity NPD3682 Approved
0.6887 Remote Similarity NPD3683 Approved
0.6887 Remote Similarity NPD3681 Approved
0.6882 Remote Similarity NPD1053 Approved
0.6882 Remote Similarity NPD1051 Approved
0.6882 Remote Similarity NPD1052 Approved
0.687 Remote Similarity NPD2218 Phase 2
0.687 Remote Similarity NPD2217 Approved
0.6863 Remote Similarity NPD3772 Phase 3
0.6854 Remote Similarity NPD292 Approved
0.6854 Remote Similarity NPD294 Approved
0.6827 Remote Similarity NPD9711 Approved
0.6827 Remote Similarity NPD9710 Approved
0.6822 Remote Similarity NPD9608 Approved
0.6822 Remote Similarity NPD9610 Approved
0.6818 Remote Similarity NPD9713 Approved
0.681 Remote Similarity NPD1922 Discontinued
0.681 Remote Similarity NPD4504 Clinical (unspecified phase)
0.6792 Remote Similarity NPD1417 Approved
0.6792 Remote Similarity NPD1419 Approved
0.6792 Remote Similarity NPD9722 Approved
0.6792 Remote Similarity NPD9721 Approved
0.6792 Remote Similarity NPD4817 Approved
0.6792 Remote Similarity NPD4818 Approved
0.6789 Remote Similarity NPD4095 Clinical (unspecified phase)
0.6752 Remote Similarity NPD7342 Discontinued
0.6737 Remote Similarity NPD3035 Approved
0.6729 Remote Similarity NPD4229 Approved
0.6729 Remote Similarity NPD1415 Approved
0.6729 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6729 Remote Similarity NPD4231 Approved
0.6723 Remote Similarity NPD5702 Clinical (unspecified phase)
0.6702 Remote Similarity NPD589 Approved
0.6702 Remote Similarity NPD590 Approved
0.6701 Remote Similarity NPD5178 Approved
0.6696 Remote Similarity NPD3123 Discovery
0.6667 Remote Similarity NPD1108 Approved
0.6667 Remote Similarity NPD4170 Approved
0.6667 Remote Similarity NPD4169 Approved
0.6667 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1107 Approved
0.6639 Remote Similarity NPD2173 Clinical (unspecified phase)
0.6637 Remote Similarity NPD181 Approved
0.6636 Remote Similarity NPD1737 Approved
0.6636 Remote Similarity NPD1735 Approved
0.6636 Remote Similarity NPD1736 Approved
0.6636 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6609 Remote Similarity NPD7508 Discontinued
0.6607 Remote Similarity NPD4025 Clinical (unspecified phase)
0.66 Remote Similarity NPD531 Approved
0.6598 Remote Similarity NPD831 Approved
0.6598 Remote Similarity NPD830 Approved
0.6583 Remote Similarity NPD5108 Clinical (unspecified phase)
0.6581 Remote Similarity NPD6093 Discontinued
0.6579 Remote Similarity NPD1680 Approved
0.6579 Remote Similarity NPD1681 Approved
0.6579 Remote Similarity NPD1682 Approved
0.6577 Remote Similarity NPD4718 Approved
0.6577 Remote Similarity NPD4720 Approved
0.6577 Remote Similarity NPD4717 Approved
0.6574 Remote Similarity NPD5103 Approved
0.6571 Remote Similarity NPD1076 Approved
0.6562 Remote Similarity NPD226 Approved
0.6557 Remote Similarity NPD6302 Clinical (unspecified phase)
0.6545 Remote Similarity NPD5706 Approved
0.6545 Remote Similarity NPD1445 Approved
0.6545 Remote Similarity NPD5705 Approved
0.6545 Remote Similarity NPD1444 Approved
0.6545 Remote Similarity NPD5704 Approved
0.6531 Remote Similarity NPD2539 Approved
0.6531 Remote Similarity NPD2538 Approved
0.6531 Remote Similarity NPD785 Approved
0.6529 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6525 Remote Similarity NPD4209 Clinical (unspecified phase)
0.6522 Remote Similarity NPD747 Discontinued
0.6522 Remote Similarity NPD505 Clinical (unspecified phase)
0.6514 Remote Similarity NPD1028 Approved
0.6514 Remote Similarity NPD1026 Approved
0.65 Remote Similarity NPD781 Approved
0.65 Remote Similarity NPD782 Approved
0.65 Remote Similarity NPD783 Approved
0.65 Remote Similarity NPD780 Approved
0.6491 Remote Similarity NPD480 Approved
0.6489 Remote Similarity NPD4147 Approved
0.6489 Remote Similarity NPD603 Approved
0.6489 Remote Similarity NPD9294 Approved
0.6489 Remote Similarity NPD4144 Approved
0.6475 Remote Similarity NPD5367 Discontinued
0.6465 Remote Similarity NPD2205 Approved
0.6465 Remote Similarity NPD2208 Approved
0.646 Remote Similarity NPD4254 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