Structure

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MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC29542

*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
NPT1464 Individual Protein Phosphodiesterase 4D Homo sapiens IC50 > 20000.0 nM PMID[515011]

☑ 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 NPC29542 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 NPC323437
1.0 High Similarity NPC201562
0.9265 High Similarity NPC136473
0.9254 High Similarity NPC269985
0.9143 High Similarity NPC186042
0.8873 High Similarity NPC153660
0.8696 High Similarity NPC106613
0.8667 High Similarity NPC19900
0.863 High Similarity NPC225665
0.863 High Similarity NPC166018
0.863 High Similarity NPC169056
0.8571 High Similarity NPC117804
0.8493 Intermediate Similarity NPC215050
0.84 Intermediate Similarity NPC82666
0.8333 Intermediate Similarity NPC158411
0.8333 Intermediate Similarity NPC38796
0.8312 Intermediate Similarity NPC160582
0.8289 Intermediate Similarity NPC475994
0.8219 Intermediate Similarity NPC95863
0.8182 Intermediate Similarity NPC308038
0.8158 Intermediate Similarity NPC97173
0.8077 Intermediate Similarity NPC172013
0.8026 Intermediate Similarity NPC263582
0.7971 Intermediate Similarity NPC269737
0.7927 Intermediate Similarity NPC472974
0.7922 Intermediate Similarity NPC74995
0.7895 Intermediate Similarity NPC114236
0.7875 Intermediate Similarity NPC93590
0.7875 Intermediate Similarity NPC279186
0.7848 Intermediate Similarity NPC148685
0.7848 Intermediate Similarity NPC104120
0.7848 Intermediate Similarity NPC157895
0.7821 Intermediate Similarity NPC62336
0.7805 Intermediate Similarity NPC476426
0.7792 Intermediate Similarity NPC7629
0.7792 Intermediate Similarity NPC151622
0.7778 Intermediate Similarity NPC251475
0.7778 Intermediate Similarity NPC169941
0.7765 Intermediate Similarity NPC134321
0.7722 Intermediate Similarity NPC152061
0.7722 Intermediate Similarity NPC281138
0.7711 Intermediate Similarity NPC472985
0.7711 Intermediate Similarity NPC194417
0.7711 Intermediate Similarity NPC472986
0.7701 Intermediate Similarity NPC78159
0.7692 Intermediate Similarity NPC34110
0.7692 Intermediate Similarity NPC203403
0.7692 Intermediate Similarity NPC197659
0.7683 Intermediate Similarity NPC40687
0.7683 Intermediate Similarity NPC476412
0.7674 Intermediate Similarity NPC116726
0.7674 Intermediate Similarity NPC475441
0.7647 Intermediate Similarity NPC472973
0.7632 Intermediate Similarity NPC247586
0.7625 Intermediate Similarity NPC45495
0.7625 Intermediate Similarity NPC471514
0.7614 Intermediate Similarity NPC476245
0.7595 Intermediate Similarity NPC471409
0.7595 Intermediate Similarity NPC275494
0.7595 Intermediate Similarity NPC231739
0.7595 Intermediate Similarity NPC478122
0.759 Intermediate Similarity NPC179006
0.759 Intermediate Similarity NPC474853
0.7568 Intermediate Similarity NPC45264
0.7564 Intermediate Similarity NPC470525
0.7561 Intermediate Similarity NPC64600
0.7561 Intermediate Similarity NPC105173
0.7558 Intermediate Similarity NPC128672
0.7536 Intermediate Similarity NPC311852
0.7531 Intermediate Similarity NPC226068
0.7531 Intermediate Similarity NPC6663
0.7531 Intermediate Similarity NPC470298
0.7529 Intermediate Similarity NPC471791
0.7529 Intermediate Similarity NPC471793
0.75 Intermediate Similarity NPC7232
0.75 Intermediate Similarity NPC196227
0.75 Intermediate Similarity NPC48891
0.7471 Intermediate Similarity NPC475806
0.7471 Intermediate Similarity NPC472978
0.747 Intermediate Similarity NPC7927
0.747 Intermediate Similarity NPC230527
0.7468 Intermediate Similarity NPC471061
0.7468 Intermediate Similarity NPC85105
0.7468 Intermediate Similarity NPC266193
0.7468 Intermediate Similarity NPC325946
0.7468 Intermediate Similarity NPC257666
0.7468 Intermediate Similarity NPC149550
0.7444 Intermediate Similarity NPC474194
0.7442 Intermediate Similarity NPC472983
0.7416 Intermediate Similarity NPC271195
0.7416 Intermediate Similarity NPC259286
0.7412 Intermediate Similarity NPC287079
0.7407 Intermediate Similarity NPC472301
0.7407 Intermediate Similarity NPC271104
0.7391 Intermediate Similarity NPC71755
0.7381 Intermediate Similarity NPC70685
0.7381 Intermediate Similarity NPC52628
0.7375 Intermediate Similarity NPC297996
0.7368 Intermediate Similarity NPC107848
0.7363 Intermediate Similarity NPC81483
0.7363 Intermediate Similarity NPC61630
0.7363 Intermediate Similarity NPC307517
0.7363 Intermediate Similarity NPC169468
0.7356 Intermediate Similarity NPC230332
0.7356 Intermediate Similarity NPC48010
0.7342 Intermediate Similarity NPC469646
0.7342 Intermediate Similarity NPC472305
0.7342 Intermediate Similarity NPC250621
0.7333 Intermediate Similarity NPC249954
0.7333 Intermediate Similarity NPC469688
0.7333 Intermediate Similarity NPC469679
0.7326 Intermediate Similarity NPC474854
0.7317 Intermediate Similarity NPC474980
0.7317 Intermediate Similarity NPC136150
0.7308 Intermediate Similarity NPC144995
0.7308 Intermediate Similarity NPC227814
0.7303 Intermediate Similarity NPC472976
0.7303 Intermediate Similarity NPC472977
0.7303 Intermediate Similarity NPC8993
0.7303 Intermediate Similarity NPC299100
0.7294 Intermediate Similarity NPC82979
0.7294 Intermediate Similarity NPC94666
0.7294 Intermediate Similarity NPC476043
0.7294 Intermediate Similarity NPC198761
0.7294 Intermediate Similarity NPC470955
0.7273 Intermediate Similarity NPC172101
0.7273 Intermediate Similarity NPC474884
0.7273 Intermediate Similarity NPC319163
0.7273 Intermediate Similarity NPC472975
0.7273 Intermediate Similarity NPC252433
0.7273 Intermediate Similarity NPC67076
0.7273 Intermediate Similarity NPC84790
0.7262 Intermediate Similarity NPC227132
0.7262 Intermediate Similarity NPC219966
0.7262 Intermediate Similarity NPC31086
0.7262 Intermediate Similarity NPC472326
0.7262 Intermediate Similarity NPC470812
0.725 Intermediate Similarity NPC97377
0.725 Intermediate Similarity NPC86917
0.725 Intermediate Similarity NPC476007
0.7241 Intermediate Similarity NPC473999
0.7241 Intermediate Similarity NPC214387
0.7241 Intermediate Similarity NPC2983
0.7241 Intermediate Similarity NPC309603
0.7241 Intermediate Similarity NPC473100
0.7241 Intermediate Similarity NPC123912
0.7222 Intermediate Similarity NPC260573
0.7222 Intermediate Similarity NPC321867
0.7222 Intermediate Similarity NPC68679
0.7222 Intermediate Similarity NPC272617
0.7222 Intermediate Similarity NPC316215
0.7222 Intermediate Similarity NPC180950
0.7222 Intermediate Similarity NPC207007
0.7215 Intermediate Similarity NPC476346
0.7215 Intermediate Similarity NPC474011
0.7209 Intermediate Similarity NPC136548
0.7209 Intermediate Similarity NPC312561
0.7209 Intermediate Similarity NPC471792
0.7204 Intermediate Similarity NPC115862
0.72 Intermediate Similarity NPC96962
0.7195 Intermediate Similarity NPC306095
0.7195 Intermediate Similarity NPC2482
0.7195 Intermediate Similarity NPC74086
0.7191 Intermediate Similarity NPC474736
0.7191 Intermediate Similarity NPC472930
0.7191 Intermediate Similarity NPC69454
0.7179 Intermediate Similarity NPC180015
0.7179 Intermediate Similarity NPC275098
0.7179 Intermediate Similarity NPC130016
0.7179 Intermediate Similarity NPC56747
0.7179 Intermediate Similarity NPC109576
0.7176 Intermediate Similarity NPC79573
0.7176 Intermediate Similarity NPC471224
0.7176 Intermediate Similarity NPC15807
0.7176 Intermediate Similarity NPC274724
0.7176 Intermediate Similarity NPC255174
0.7176 Intermediate Similarity NPC470574
0.7176 Intermediate Similarity NPC474083
0.7174 Intermediate Similarity NPC103051
0.7159 Intermediate Similarity NPC477149
0.7159 Intermediate Similarity NPC473099
0.7159 Intermediate Similarity NPC477147
0.7143 Intermediate Similarity NPC110150
0.7143 Intermediate Similarity NPC41539
0.7143 Intermediate Similarity NPC286154
0.7143 Intermediate Similarity NPC173321
0.7143 Intermediate Similarity NPC117133
0.7143 Intermediate Similarity NPC268185
0.7143 Intermediate Similarity NPC477785
0.7143 Intermediate Similarity NPC477786
0.7143 Intermediate Similarity NPC66764
0.7143 Intermediate Similarity NPC477784
0.7126 Intermediate Similarity NPC472802
0.7126 Intermediate Similarity NPC104560
0.7126 Intermediate Similarity NPC476796
0.7126 Intermediate Similarity NPC48107
0.7126 Intermediate Similarity NPC158778
0.7125 Intermediate Similarity NPC186554
0.7125 Intermediate Similarity NPC1973
0.7125 Intermediate Similarity NPC76966

  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 NPC29542 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
0.7294 Intermediate Similarity NPD3618 Phase 1
0.7222 Intermediate Similarity NPD368 Approved
0.7195 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD1696 Phase 3
0.7093 Intermediate Similarity NPD4519 Discontinued
0.7093 Intermediate Similarity NPD4623 Approved
0.7059 Intermediate Similarity NPD3665 Phase 1
0.7059 Intermediate Similarity NPD3133 Approved
0.7059 Intermediate Similarity NPD3666 Approved
0.6951 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6897 Remote Similarity NPD5279 Phase 3
0.6889 Remote Similarity NPD6079 Approved
0.6854 Remote Similarity NPD5328 Approved
0.6842 Remote Similarity NPD7331 Phase 2
0.6824 Remote Similarity NPD3667 Approved
0.6813 Remote Similarity NPD4202 Approved
0.6806 Remote Similarity NPD287 Approved
0.679 Remote Similarity NPD8264 Approved
0.6771 Remote Similarity NPD5211 Phase 2
0.6744 Remote Similarity NPD6110 Phase 1
0.6703 Remote Similarity NPD7515 Phase 2
0.6667 Remote Similarity NPD4753 Phase 2
0.6667 Remote Similarity NPD5210 Approved
0.6667 Remote Similarity NPD4629 Approved
0.6667 Remote Similarity NPD4786 Approved
0.6633 Remote Similarity NPD5141 Approved
0.6628 Remote Similarity NPD4223 Phase 3
0.6628 Remote Similarity NPD4221 Approved
0.6596 Remote Similarity NPD5221 Approved
0.6596 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6596 Remote Similarity NPD4697 Phase 3
0.6596 Remote Similarity NPD5222 Approved
0.6593 Remote Similarity NPD5785 Approved
0.6591 Remote Similarity NPD5363 Approved
0.6591 Remote Similarity NPD1694 Approved
0.6588 Remote Similarity NPD4695 Discontinued
0.6588 Remote Similarity NPD4252 Approved
0.6562 Remote Similarity NPD5286 Approved
0.6562 Remote Similarity NPD5285 Approved
0.6562 Remote Similarity NPD4696 Approved
0.6533 Remote Similarity NPD4191 Approved
0.6533 Remote Similarity NPD4192 Approved
0.6533 Remote Similarity NPD4194 Approved
0.6533 Remote Similarity NPD4193 Approved
0.6528 Remote Similarity NPD4219 Approved
0.6526 Remote Similarity NPD4755 Approved
0.6526 Remote Similarity NPD5173 Approved
0.6517 Remote Similarity NPD3574 Clinical (unspecified phase)
0.6517 Remote Similarity NPD5690 Phase 2
0.6495 Remote Similarity NPD5223 Approved
0.6477 Remote Similarity NPD4197 Approved
0.6437 Remote Similarity NPD4270 Approved
0.6437 Remote Similarity NPD4269 Approved
0.6429 Remote Similarity NPD5224 Approved
0.6429 Remote Similarity NPD5226 Approved
0.6429 Remote Similarity NPD4633 Approved
0.6429 Remote Similarity NPD5225 Approved
0.6404 Remote Similarity NPD5329 Approved
0.64 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6392 Remote Similarity NPD4700 Approved
0.6389 Remote Similarity NPD342 Phase 1
0.6383 Remote Similarity NPD7748 Approved
0.6375 Remote Similarity NPD4137 Phase 3
0.6364 Remote Similarity NPD5175 Approved
0.6364 Remote Similarity NPD5174 Approved
0.6354 Remote Similarity NPD7902 Approved
0.6353 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6344 Remote Similarity NPD5281 Approved
0.6344 Remote Similarity NPD5284 Approved
0.6341 Remote Similarity NPD4732 Discontinued
0.6333 Remote Similarity NPD5205 Approved
0.6333 Remote Similarity NPD4693 Phase 3
0.6333 Remote Similarity NPD4138 Approved
0.6333 Remote Similarity NPD4694 Approved
0.6333 Remote Similarity NPD4688 Approved
0.6333 Remote Similarity NPD5280 Approved
0.6333 Remote Similarity NPD4690 Approved
0.6333 Remote Similarity NPD4689 Approved
0.6296 Remote Similarity NPD4747 Approved
0.6296 Remote Similarity NPD4691 Approved
0.6292 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6289 Remote Similarity NPD4225 Approved
0.6282 Remote Similarity NPD7341 Phase 2
0.6279 Remote Similarity NPD4195 Approved
0.6265 Remote Similarity NPD4687 Approved
0.6265 Remote Similarity NPD4058 Approved
0.6262 Remote Similarity NPD7115 Discovery
0.6224 Remote Similarity NPD7639 Approved
0.6224 Remote Similarity NPD7640 Approved
0.622 Remote Similarity NPD5276 Approved
0.6211 Remote Similarity NPD5282 Discontinued
0.6207 Remote Similarity NPD7514 Phase 3
0.6207 Remote Similarity NPD4821 Approved
0.6207 Remote Similarity NPD7332 Phase 2
0.6207 Remote Similarity NPD4819 Approved
0.6207 Remote Similarity NPD4822 Approved
0.6207 Remote Similarity NPD4820 Approved
0.62 Remote Similarity NPD4754 Approved
0.6196 Remote Similarity NPD4518 Approved
0.619 Remote Similarity NPD8039 Approved
0.6186 Remote Similarity NPD6083 Phase 2
0.6186 Remote Similarity NPD6084 Phase 2
0.618 Remote Similarity NPD5362 Discontinued
0.6176 Remote Similarity NPD5697 Approved
0.6164 Remote Similarity NPD4627 Clinical (unspecified phase)
0.6163 Remote Similarity NPD4268 Approved
0.6163 Remote Similarity NPD3617 Approved
0.6163 Remote Similarity NPD4271 Approved
0.6154 Remote Similarity NPD5786 Approved
0.6154 Remote Similarity NPD7521 Approved
0.6154 Remote Similarity NPD7334 Approved
0.6154 Remote Similarity NPD6409 Approved
0.6154 Remote Similarity NPD5330 Approved
0.6154 Remote Similarity NPD6684 Approved
0.6154 Remote Similarity NPD7146 Approved
0.6146 Remote Similarity NPD5695 Phase 3
0.6146 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6136 Remote Similarity NPD5369 Approved
0.6122 Remote Similarity NPD7638 Approved
0.6122 Remote Similarity NPD5696 Approved
0.6117 Remote Similarity NPD6881 Approved
0.6117 Remote Similarity NPD6899 Approved
0.6117 Remote Similarity NPD6011 Approved
0.6117 Remote Similarity NPD4729 Approved
0.6117 Remote Similarity NPD4730 Approved
0.6111 Remote Similarity NPD3668 Phase 3
0.6105 Remote Similarity NPD5779 Approved
0.6105 Remote Similarity NPD5778 Approved
0.6105 Remote Similarity NPD6399 Phase 3
0.6095 Remote Similarity NPD6650 Approved
0.6095 Remote Similarity NPD6649 Approved
0.6087 Remote Similarity NPD3573 Approved
0.6078 Remote Similarity NPD5739 Approved
0.6078 Remote Similarity NPD4767 Approved
0.6078 Remote Similarity NPD7128 Approved
0.6078 Remote Similarity NPD4768 Approved
0.6078 Remote Similarity NPD6675 Approved
0.6078 Remote Similarity NPD6402 Approved
0.6071 Remote Similarity NPD5733 Approved
0.6067 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6067 Remote Similarity NPD5209 Approved
0.6064 Remote Similarity NPD4096 Approved
0.6058 Remote Similarity NPD6014 Approved
0.6058 Remote Similarity NPD6373 Approved
0.6058 Remote Similarity NPD6013 Approved
0.6058 Remote Similarity NPD6372 Approved
0.6058 Remote Similarity NPD6012 Approved
0.6047 Remote Similarity NPD4756 Discovery
0.6042 Remote Similarity NPD7900 Approved
0.6042 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6026 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6023 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6022 Remote Similarity NPD7513 Clinical (unspecified phase)
0.6022 Remote Similarity NPD6903 Approved
0.6019 Remote Similarity NPD5701 Approved
0.6 Remote Similarity NPD4634 Approved
0.6 Remote Similarity NPD5135 Approved
0.6 Remote Similarity NPD5250 Approved
0.6 Remote Similarity NPD7102 Approved
0.6 Remote Similarity NPD5249 Phase 3
0.6 Remote Similarity NPD5247 Approved
0.6 Remote Similarity NPD7637 Suspended
0.6 Remote Similarity NPD5331 Approved
0.6 Remote Similarity NPD4788 Approved
0.6 Remote Similarity NPD5248 Approved
0.6 Remote Similarity NPD7290 Approved
0.6 Remote Similarity NPD5169 Approved
0.6 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6 Remote Similarity NPD5332 Approved
0.6 Remote Similarity NPD7154 Phase 3
0.6 Remote Similarity NPD5251 Approved
0.6 Remote Similarity NPD3704 Approved
0.6 Remote Similarity NPD6411 Approved
0.6 Remote Similarity NPD6883 Approved
0.5977 Remote Similarity NPD7145 Approved
0.5962 Remote Similarity NPD5168 Approved
0.5962 Remote Similarity NPD7320 Approved
0.5962 Remote Similarity NPD5128 Approved
0.5955 Remote Similarity NPD4790 Discontinued
0.5955 Remote Similarity NPD6902 Approved
0.5943 Remote Similarity NPD5217 Approved
0.5943 Remote Similarity NPD6847 Approved
0.5943 Remote Similarity NPD8130 Phase 1
0.5943 Remote Similarity NPD5127 Approved
0.5943 Remote Similarity NPD5215 Approved
0.5943 Remote Similarity NPD6617 Approved
0.5943 Remote Similarity NPD5216 Approved
0.5943 Remote Similarity NPD6869 Approved
0.593 Remote Similarity NPD3701 Clinical (unspecified phase)
0.5926 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5914 Remote Similarity NPD4751 Clinical (unspecified phase)
0.5909 Remote Similarity NPD7645 Phase 2
0.5904 Remote Similarity NPD7144 Approved
0.5904 Remote Similarity NPD7143 Approved
0.5895 Remote Similarity NPD5207 Approved
0.5888 Remote Similarity NPD6882 Approved
0.5888 Remote Similarity NPD8297 Approved
0.5882 Remote Similarity NPD6926 Approved
0.5882 Remote Similarity NPD6924 Approved
0.5875 Remote Similarity NPD2685 Clinical (unspecified phase)

  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