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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC180716

*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
NPT204 Individual Protein Acetylcholinesterase Homo sapiens Inhibition = 33.9 % PMID[458301]

☑ 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 NPC180716 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 NPC213173
1.0 High Similarity NPC224475
0.9922 High Similarity NPC472525
0.9844 High Similarity NPC62366
0.9769 High Similarity NPC155963
0.9695 High Similarity NPC151946
0.9692 High Similarity NPC26954
0.9692 High Similarity NPC38099
0.969 High Similarity NPC204353
0.969 High Similarity NPC326600
0.969 High Similarity NPC50896
0.9621 High Similarity NPC312881
0.9618 High Similarity NPC153818
0.9618 High Similarity NPC232246
0.9612 High Similarity NPC31849
0.9549 High Similarity NPC195357
0.9549 High Similarity NPC287286
0.9549 High Similarity NPC152771
0.9545 High Similarity NPC279573
0.9542 High Similarity NPC188380
0.9542 High Similarity NPC224543
0.9542 High Similarity NPC78746
0.9531 High Similarity NPC113098
0.947 High Similarity NPC184861
0.947 High Similarity NPC225106
0.947 High Similarity NPC281014
0.947 High Similarity NPC294456
0.947 High Similarity NPC212124
0.9466 High Similarity NPC33986
0.9457 High Similarity NPC267336
0.9457 High Similarity NPC29734
0.9457 High Similarity NPC272650
0.9398 High Similarity NPC211110
0.9389 High Similarity NPC253574
0.9389 High Similarity NPC98179
0.9385 High Similarity NPC194277
0.9375 High Similarity NPC185066
0.9313 High Similarity NPC296624
0.9313 High Similarity NPC318400
0.9313 High Similarity NPC471910
0.9313 High Similarity NPC133956
0.9313 High Similarity NPC167111
0.9313 High Similarity NPC207002
0.9302 High Similarity NPC168710
0.927 High Similarity NPC85624
0.927 High Similarity NPC469701
0.9242 High Similarity NPC18804
0.9242 High Similarity NPC287182
0.9242 High Similarity NPC267412
0.9242 High Similarity NPC260265
0.9242 High Similarity NPC166672
0.9242 High Similarity NPC74655
0.9242 High Similarity NPC84894
0.9242 High Similarity NPC198381
0.9242 High Similarity NPC307412
0.9242 High Similarity NPC55149
0.9242 High Similarity NPC195343
0.9242 High Similarity NPC127888
0.9242 High Similarity NPC100986
0.9242 High Similarity NPC47163
0.9242 High Similarity NPC164269
0.9242 High Similarity NPC319859
0.9237 High Similarity NPC14248
0.9231 High Similarity NPC80170
0.9197 High Similarity NPC471824
0.9173 High Similarity NPC86892
0.9173 High Similarity NPC471625
0.9173 High Similarity NPC472424
0.9173 High Similarity NPC469675
0.9173 High Similarity NPC471909
0.9173 High Similarity NPC281241
0.9167 High Similarity NPC469449
0.9167 High Similarity NPC222036
0.9167 High Similarity NPC163557
0.9167 High Similarity NPC7526
0.9147 High Similarity NPC121740
0.9147 High Similarity NPC258567
0.9147 High Similarity NPC224774
0.9141 High Similarity NPC471828
0.9141 High Similarity NPC471827
0.9137 High Similarity NPC296377
0.9137 High Similarity NPC471764
0.9137 High Similarity NPC87950
0.9118 High Similarity NPC279851
0.9118 High Similarity NPC472520
0.9104 High Similarity NPC160727
0.9104 High Similarity NPC149320
0.9104 High Similarity NPC177281
0.9104 High Similarity NPC128529
0.9104 High Similarity NPC471630
0.9104 High Similarity NPC55615
0.9104 High Similarity NPC283019
0.9104 High Similarity NPC476455
0.9077 High Similarity NPC199204
0.9077 High Similarity NPC469453
0.9071 High Similarity NPC169510
0.907 High Similarity NPC471826
0.9062 High Similarity NPC201667
0.9062 High Similarity NPC73413
0.9058 High Similarity NPC471763
0.9037 High Similarity NPC471069
0.9037 High Similarity NPC471068
0.9 High Similarity NPC243688
0.8984 High Similarity NPC109675
0.8984 High Similarity NPC472518
0.8984 High Similarity NPC273772
0.8978 High Similarity NPC300611
0.8971 High Similarity NPC471071
0.8971 High Similarity NPC471072
0.8971 High Similarity NPC471070
0.8963 High Similarity NPC283331
0.8931 High Similarity NPC472519
0.8929 High Similarity NPC205361
0.8923 High Similarity NPC234109
0.8923 High Similarity NPC188327
0.8915 High Similarity NPC27671
0.8906 High Similarity NPC96286
0.8906 High Similarity NPC248429
0.8897 High Similarity NPC131198
0.8881 High Similarity NPC2363
0.8881 High Similarity NPC205797
0.8881 High Similarity NPC141822
0.8881 High Similarity NPC469965
0.8881 High Similarity NPC142563
0.8881 High Similarity NPC291551
0.8881 High Similarity NPC241165
0.8881 High Similarity NPC1220
0.8855 High Similarity NPC473993
0.8846 High Similarity NPC232692
0.8846 High Similarity NPC93219
0.8846 High Similarity NPC244495
0.8846 High Similarity NPC202594
0.8841 High Similarity NPC138149
0.8837 High Similarity NPC173350
0.8837 High Similarity NPC154176
0.8837 High Similarity NPC290605
0.8832 High Similarity NPC278600
0.8832 High Similarity NPC144512
0.8832 High Similarity NPC137262
0.8832 High Similarity NPC37428
0.8832 High Similarity NPC35501
0.8832 High Similarity NPC47040
0.8828 High Similarity NPC144418
0.8815 High Similarity NPC131950
0.8811 High Similarity NPC103116
0.8797 High Similarity NPC32463
0.8777 High Similarity NPC20631
0.8777 High Similarity NPC93640
0.8769 High Similarity NPC291899
0.8769 High Similarity NPC111347
0.876 High Similarity NPC150214
0.875 High Similarity NPC163200
0.875 High Similarity NPC235190
0.875 High Similarity NPC61499
0.875 High Similarity NPC180006
0.8731 High Similarity NPC37009
0.8731 High Similarity NPC250727
0.8731 High Similarity NPC66430
0.8714 High Similarity NPC229916
0.8714 High Similarity NPC138212
0.8714 High Similarity NPC119640
0.8714 High Similarity NPC183646
0.8712 High Similarity NPC289316
0.8705 High Similarity NPC215512
0.8705 High Similarity NPC476442
0.8696 High Similarity NPC164148
0.8696 High Similarity NPC43500
0.8692 High Similarity NPC50720
0.869 High Similarity NPC470264
0.8686 High Similarity NPC103409
0.8667 High Similarity NPC19157
0.8667 High Similarity NPC469956
0.8652 High Similarity NPC476457
0.8647 High Similarity NPC293642
0.8647 High Similarity NPC139595
0.8647 High Similarity NPC60704
0.8636 High Similarity NPC163248
0.8623 High Similarity NPC14697
0.8615 High Similarity NPC257188
0.8615 High Similarity NPC13007
0.8613 High Similarity NPC472521
0.8603 High Similarity NPC54503
0.8603 High Similarity NPC83535
0.8603 High Similarity NPC469955
0.8603 High Similarity NPC469952
0.8601 High Similarity NPC476347
0.8601 High Similarity NPC15577
0.8594 High Similarity NPC281356
0.8594 High Similarity NPC298796
0.8593 High Similarity NPC103799
0.8592 High Similarity NPC476450
0.8592 High Similarity NPC226722
0.8592 High Similarity NPC43716
0.8592 High Similarity NPC106126
0.8592 High Similarity NPC475719
0.8592 High Similarity NPC295696
0.8592 High Similarity NPC108994
0.8592 High Similarity NPC101255
0.8571 High Similarity NPC310370
0.8571 High Similarity NPC155552

  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 NPC180716 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
0.8881 High Similarity NPD5124 Phase 1
0.8881 High Similarity NPD5123 Clinical (unspecified phase)
0.8571 High Similarity NPD1652 Phase 2
0.8538 High Similarity NPD422 Phase 1
0.8133 Intermediate Similarity NPD6801 Discontinued
0.8116 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.8108 Intermediate Similarity NPD1653 Approved
0.8079 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7986 Intermediate Similarity NPD4907 Clinical (unspecified phase)
0.7986 Intermediate Similarity NPD2424 Discontinued
0.7922 Intermediate Similarity NPD7075 Discontinued
0.7881 Intermediate Similarity NPD4380 Phase 2
0.7872 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7872 Intermediate Similarity NPD1613 Approved
0.7842 Intermediate Similarity NPD4908 Phase 1
0.7842 Intermediate Similarity NPD1008 Clinical (unspecified phase)
0.7838 Intermediate Similarity NPD6799 Approved
0.782 Intermediate Similarity NPD1548 Phase 1
0.78 Intermediate Similarity NPD920 Approved
0.7786 Intermediate Similarity NPD3027 Phase 3
0.7785 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7755 Intermediate Similarity NPD4628 Phase 3
0.7755 Intermediate Similarity NPD3750 Approved
0.7755 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7746 Intermediate Similarity NPD4060 Phase 1
0.773 Intermediate Similarity NPD1296 Phase 2
0.7727 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD7819 Suspended
0.7724 Intermediate Similarity NPD2796 Approved
0.7721 Intermediate Similarity NPD1091 Approved
0.7721 Intermediate Similarity NPD1610 Phase 2
0.7712 Intermediate Similarity NPD7411 Suspended
0.7702 Intermediate Similarity NPD5844 Phase 1
0.7692 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7682 Intermediate Similarity NPD5403 Approved
0.7681 Intermediate Similarity NPD8651 Approved
0.7667 Intermediate Similarity NPD5401 Approved
0.7655 Intermediate Similarity NPD7033 Discontinued
0.7655 Intermediate Similarity NPD3748 Approved
0.7647 Intermediate Similarity NPD6599 Discontinued
0.7647 Intermediate Similarity NPD3496 Discontinued
0.763 Intermediate Similarity NPD5691 Approved
0.7628 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD7768 Phase 2
0.7626 Intermediate Similarity NPD2797 Approved
0.7606 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7606 Intermediate Similarity NPD6798 Discontinued
0.7597 Intermediate Similarity NPD7615 Clinical (unspecified phase)
0.7597 Intermediate Similarity NPD2684 Approved
0.7589 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD4626 Approved
0.7569 Intermediate Similarity NPD6355 Discontinued
0.7568 Intermediate Similarity NPD5698 Clinical (unspecified phase)
0.7568 Intermediate Similarity NPD1243 Approved
0.7564 Intermediate Similarity NPD3817 Phase 2
0.7564 Intermediate Similarity NPD5402 Approved
0.7554 Intermediate Similarity NPD3225 Approved
0.7551 Intermediate Similarity NPD6005 Phase 3
0.7551 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD6002 Phase 3
0.7551 Intermediate Similarity NPD6004 Phase 3
0.7551 Intermediate Similarity NPD5763 Approved
0.7551 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD5762 Approved
0.755 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.755 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7535 Intermediate Similarity NPD4625 Phase 3
0.7533 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7519 Intermediate Similarity NPD1358 Approved
0.7519 Intermediate Similarity NPD290 Approved
0.7518 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7517 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7843 Approved
0.75 Intermediate Similarity NPD9697 Approved
0.75 Intermediate Similarity NPD7314 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1549 Phase 2
0.75 Intermediate Similarity NPD5535 Approved
0.7485 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD1551 Phase 2
0.7483 Intermediate Similarity NPD2935 Discontinued
0.7483 Intermediate Similarity NPD3268 Approved
0.7482 Intermediate Similarity NPD4749 Approved
0.7466 Intermediate Similarity NPD4537 Clinical (unspecified phase)
0.7466 Intermediate Similarity NPD7097 Phase 1
0.7466 Intermediate Similarity NPD4538 Approved
0.7466 Intermediate Similarity NPD4536 Approved
0.7463 Intermediate Similarity NPD7157 Approved
0.7455 Intermediate Similarity NPD6559 Discontinued
0.7452 Intermediate Similarity NPD2415 Discontinued
0.7448 Intermediate Similarity NPD4340 Discontinued
0.7442 Intermediate Similarity NPD3134 Approved
0.7436 Intermediate Similarity NPD1934 Approved
0.7432 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD6233 Phase 2
0.7417 Intermediate Similarity NPD6667 Approved
0.7417 Intermediate Similarity NPD5058 Phase 3
0.7417 Intermediate Similarity NPD6666 Approved
0.7415 Intermediate Similarity NPD1510 Phase 2
0.7415 Intermediate Similarity NPD4308 Phase 3
0.7415 Intermediate Similarity NPD2799 Discontinued
0.7389 Intermediate Similarity NPD8455 Phase 2
0.7383 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD4140 Approved
0.7361 Intermediate Similarity NPD2313 Discontinued
0.7343 Intermediate Similarity NPD6832 Phase 2
0.7342 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7324 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD2533 Approved
0.732 Intermediate Similarity NPD2534 Approved
0.732 Intermediate Similarity NPD2532 Approved
0.7319 Intermediate Similarity NPD1778 Approved
0.7317 Intermediate Similarity NPD3818 Discontinued
0.7312 Intermediate Similarity NPD919 Approved
0.7305 Intermediate Similarity NPD7549 Discontinued
0.7301 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD5960 Phase 3
0.7297 Intermediate Similarity NPD5588 Approved
0.7292 Intermediate Similarity NPD7095 Approved
0.7286 Intermediate Similarity NPD9717 Approved
0.7278 Intermediate Similarity NPD2801 Approved
0.7273 Intermediate Similarity NPD2861 Phase 2
0.726 Intermediate Similarity NPD4307 Phase 2
0.726 Intermediate Similarity NPD1240 Approved
0.7255 Intermediate Similarity NPD1511 Approved
0.7254 Intermediate Similarity NPD3266 Approved
0.7254 Intermediate Similarity NPD3267 Approved
0.7244 Intermediate Similarity NPD8158 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD7985 Registered
0.7222 Intermediate Similarity NPD7199 Phase 2
0.7219 Intermediate Similarity NPD2800 Approved
0.7215 Intermediate Similarity NPD37 Approved
0.7215 Intermediate Similarity NPD4433 Discontinued
0.7214 Intermediate Similarity NPD1611 Approved
0.7211 Intermediate Similarity NPD230 Phase 1
0.7206 Intermediate Similarity NPD6671 Approved
0.7203 Intermediate Similarity NPD3691 Phase 2
0.7203 Intermediate Similarity NPD3690 Phase 2
0.72 Intermediate Similarity NPD7266 Discontinued
0.7195 Intermediate Similarity NPD6166 Phase 2
0.7195 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7195 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD4062 Phase 3
0.7188 Intermediate Similarity NPD4966 Approved
0.7188 Intermediate Similarity NPD4967 Phase 2
0.7188 Intermediate Similarity NPD3882 Suspended
0.7188 Intermediate Similarity NPD4965 Approved
0.7186 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7178 Intermediate Similarity NPD7229 Phase 3
0.7171 Intermediate Similarity NPD7982 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD1465 Phase 2
0.7169 Intermediate Similarity NPD7286 Phase 2
0.7169 Intermediate Similarity NPD7054 Approved
0.7162 Intermediate Similarity NPD1607 Approved
0.7162 Intermediate Similarity NPD6653 Approved
0.7161 Intermediate Similarity NPD1512 Approved
0.716 Intermediate Similarity NPD5494 Approved
0.7143 Intermediate Similarity NPD7212 Phase 2
0.7143 Intermediate Similarity NPD7213 Phase 3
0.7143 Intermediate Similarity NPD3749 Approved
0.7134 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD6032 Approved
0.7133 Intermediate Similarity NPD1203 Approved
0.7133 Intermediate Similarity NPD4476 Approved
0.7133 Intermediate Similarity NPD4477 Approved
0.7126 Intermediate Similarity NPD7472 Approved
0.7126 Intermediate Similarity NPD7074 Phase 3
0.7117 Intermediate Similarity NPD6959 Discontinued
0.7117 Intermediate Similarity NPD8127 Discontinued
0.7105 Intermediate Similarity NPD6674 Discontinued
0.7101 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD6234 Discontinued
0.7097 Intermediate Similarity NPD7447 Phase 1
0.7097 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.7095 Intermediate Similarity NPD447 Suspended
0.7086 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5953 Discontinued
0.7083 Intermediate Similarity NPD6797 Phase 2
0.7083 Intermediate Similarity NPD1019 Discontinued
0.7073 Intermediate Similarity NPD6232 Discontinued
0.7063 Intermediate Similarity NPD6696 Suspended
0.7059 Intermediate Similarity NPD1241 Discontinued
0.7051 Intermediate Similarity NPD6273 Approved
0.7051 Intermediate Similarity NPD5049 Phase 3
0.7051 Intermediate Similarity NPD1940 Clinical (unspecified phase)
0.705 Intermediate Similarity NPD1894 Discontinued
0.7042 Intermediate Similarity NPD1608 Approved
0.7041 Intermediate Similarity NPD7251 Discontinued
0.7034 Intermediate Similarity NPD3018 Phase 2
0.703 Intermediate Similarity NPD7184 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD3226 Approved
0.7021 Intermediate Similarity NPD3847 Discontinued
0.702 Intermediate Similarity NPD6100 Approved
0.702 Intermediate Similarity NPD6099 Approved
0.7019 Intermediate Similarity NPD4288 Approved
0.7014 Intermediate Similarity NPD987 Approved
0.7014 Intermediate Similarity NPD6362 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