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: NPC962

*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 Ratio CC50/EC50 > 17.6 n.a. PMID[486825]
NPT27 Others Unspecified CC50 > 700000.0 nM PMID[486825]
NPT194 Organism Dengue virus 2 Dengue virus 2 EC50 = 39760.0 nM PMID[486825]

☑ 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 NPC962 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
0.9811 High Similarity NPC49492
0.9811 High Similarity NPC266728
0.981 High Similarity NPC250109
0.9455 High Similarity NPC109973
0.9364 High Similarity NPC475041
0.934 High Similarity NPC76084
0.9327 High Similarity NPC48733
0.9327 High Similarity NPC302607
0.9327 High Similarity NPC202167
0.9327 High Similarity NPC85829
0.9327 High Similarity NPC150531
0.9327 High Similarity NPC260268
0.9327 High Similarity NPC476027
0.9327 High Similarity NPC97202
0.9327 High Similarity NPC319077
0.9327 High Similarity NPC50692
0.9327 High Similarity NPC49958
0.9327 High Similarity NPC296945
0.9327 High Similarity NPC214264
0.9327 High Similarity NPC171137
0.9327 High Similarity NPC152695
0.9286 High Similarity NPC222688
0.9286 High Similarity NPC269642
0.9259 High Similarity NPC317210
0.9245 High Similarity NPC11710
0.9238 High Similarity NPC475060
0.9238 High Similarity NPC83744
0.9238 High Similarity NPC220229
0.9231 High Similarity NPC204833
0.9231 High Similarity NPC209502
0.9174 High Similarity NPC326542
0.9167 High Similarity NPC207251
0.9151 High Similarity NPC217201
0.9151 High Similarity NPC329417
0.9143 High Similarity NPC149047
0.9057 High Similarity NPC477916
0.9038 High Similarity NPC477915
0.9009 High Similarity NPC471854
0.8991 High Similarity NPC280782
0.8962 High Similarity NPC323834
0.8947 High Similarity NPC28532
0.8919 High Similarity NPC196931
0.8909 High Similarity NPC73300
0.8909 High Similarity NPC108721
0.8857 High Similarity NPC22388
0.8846 High Similarity NPC218383
0.8846 High Similarity NPC154072
0.8803 High Similarity NPC470882
0.8774 High Similarity NPC140723
0.8761 High Similarity NPC311554
0.8761 High Similarity NPC257457
0.8739 High Similarity NPC52634
0.8704 High Similarity NPC230541
0.8692 High Similarity NPC28656
0.8679 High Similarity NPC136289
0.8667 High Similarity NPC476274
0.8655 High Similarity NPC231529
0.8649 High Similarity NPC472002
0.8644 High Similarity NPC473265
0.8636 High Similarity NPC197428
0.8624 High Similarity NPC472218
0.8624 High Similarity NPC472217
0.8624 High Similarity NPC65941
0.8624 High Similarity NPC88701
0.8624 High Similarity NPC472219
0.8611 High Similarity NPC196528
0.8611 High Similarity NPC102352
0.8611 High Similarity NPC231530
0.8611 High Similarity NPC278628
0.8598 High Similarity NPC236390
0.8598 High Similarity NPC55872
0.8585 High Similarity NPC224720
0.8585 High Similarity NPC476223
0.8585 High Similarity NPC476240
0.8585 High Similarity NPC81530
0.8584 High Similarity NPC270958
0.8584 High Similarity NPC148458
0.8584 High Similarity NPC190286
0.8571 High Similarity NPC202889
0.8571 High Similarity NPC194100
0.8571 High Similarity NPC473888
0.8559 High Similarity NPC293112
0.8559 High Similarity NPC188738
0.8547 High Similarity NPC469789
0.8547 High Similarity NPC473979
0.8545 High Similarity NPC214644
0.8545 High Similarity NPC141350
0.8534 High Similarity NPC46570
0.8532 High Similarity NPC3316
0.8532 High Similarity NPC59530
0.8532 High Similarity NPC144854
0.8522 High Similarity NPC473203
0.8522 High Similarity NPC61520
0.8522 High Similarity NPC5292
0.8519 High Similarity NPC471293
0.8519 High Similarity NPC29705
0.8512 High Similarity NPC471855
0.8509 High Similarity NPC55296
0.8505 High Similarity NPC473928
0.8505 High Similarity NPC204450
0.8505 High Similarity NPC473424
0.8505 High Similarity NPC195290
0.85 High Similarity NPC470880
0.8496 Intermediate Similarity NPC178289
0.8491 Intermediate Similarity NPC316964
0.8487 Intermediate Similarity NPC473253
0.8482 Intermediate Similarity NPC71348
0.8476 Intermediate Similarity NPC107243
0.8475 Intermediate Similarity NPC473255
0.8475 Intermediate Similarity NPC81736
0.8475 Intermediate Similarity NPC172154
0.8462 Intermediate Similarity NPC271195
0.8462 Intermediate Similarity NPC107493
0.8462 Intermediate Similarity NPC470265
0.8462 Intermediate Similarity NPC23786
0.8455 Intermediate Similarity NPC154608
0.8455 Intermediate Similarity NPC94529
0.8455 Intermediate Similarity NPC192813
0.8455 Intermediate Similarity NPC472825
0.8455 Intermediate Similarity NPC277017
0.8448 Intermediate Similarity NPC79579
0.8448 Intermediate Similarity NPC476961
0.844 Intermediate Similarity NPC96377
0.8435 Intermediate Similarity NPC118638
0.8435 Intermediate Similarity NPC153440
0.8435 Intermediate Similarity NPC251310
0.8435 Intermediate Similarity NPC329736
0.8426 Intermediate Similarity NPC191892
0.8426 Intermediate Similarity NPC478057
0.8421 Intermediate Similarity NPC328374
0.8421 Intermediate Similarity NPC474734
0.8421 Intermediate Similarity NPC96312
0.8421 Intermediate Similarity NPC251236
0.8421 Intermediate Similarity NPC176840
0.8421 Intermediate Similarity NPC40632
0.8417 Intermediate Similarity NPC311534
0.8411 Intermediate Similarity NPC121218
0.8411 Intermediate Similarity NPC253886
0.8411 Intermediate Similarity NPC252614
0.8407 Intermediate Similarity NPC49451
0.8407 Intermediate Similarity NPC472926
0.8407 Intermediate Similarity NPC25909
0.8403 Intermediate Similarity NPC473635
0.8396 Intermediate Similarity NPC477854
0.839 Intermediate Similarity NPC27363
0.839 Intermediate Similarity NPC11895
0.8381 Intermediate Similarity NPC7124
0.8378 Intermediate Similarity NPC286174
0.8378 Intermediate Similarity NPC304495
0.8378 Intermediate Similarity NPC77947
0.8378 Intermediate Similarity NPC475941
0.8378 Intermediate Similarity NPC474901
0.8376 Intermediate Similarity NPC4021
0.8376 Intermediate Similarity NPC310511
0.8376 Intermediate Similarity NPC67569
0.8376 Intermediate Similarity NPC202051
0.8376 Intermediate Similarity NPC159456
0.8365 Intermediate Similarity NPC111015
0.8364 Intermediate Similarity NPC44063
0.8364 Intermediate Similarity NPC473037
0.8364 Intermediate Similarity NPC165873
0.8362 Intermediate Similarity NPC270850
0.8362 Intermediate Similarity NPC305260
0.8362 Intermediate Similarity NPC472933
0.8349 Intermediate Similarity NPC149124
0.8349 Intermediate Similarity NPC75531
0.8349 Intermediate Similarity NPC255309
0.8349 Intermediate Similarity NPC47281
0.8349 Intermediate Similarity NPC96268
0.8349 Intermediate Similarity NPC65523
0.8349 Intermediate Similarity NPC301787
0.8349 Intermediate Similarity NPC477812
0.8348 Intermediate Similarity NPC239273
0.8348 Intermediate Similarity NPC472927
0.8348 Intermediate Similarity NPC470171
0.8348 Intermediate Similarity NPC473968
0.8348 Intermediate Similarity NPC284068
0.8348 Intermediate Similarity NPC218970
0.8347 Intermediate Similarity NPC471407
0.8333 Intermediate Similarity NPC293753
0.8333 Intermediate Similarity NPC119601
0.8333 Intermediate Similarity NPC471398
0.8333 Intermediate Similarity NPC308726
0.8333 Intermediate Similarity NPC67259
0.8333 Intermediate Similarity NPC117712
0.8333 Intermediate Similarity NPC473798
0.8333 Intermediate Similarity NPC243354
0.8333 Intermediate Similarity NPC147912
0.8333 Intermediate Similarity NPC56498
0.8333 Intermediate Similarity NPC234892
0.8319 Intermediate Similarity NPC469790
0.8319 Intermediate Similarity NPC8374
0.8319 Intermediate Similarity NPC234042
0.8319 Intermediate Similarity NPC474516
0.8319 Intermediate Similarity NPC236217
0.8319 Intermediate Similarity NPC8369
0.8319 Intermediate Similarity NPC152117
0.8319 Intermediate Similarity NPC170487
0.8319 Intermediate Similarity NPC475524
0.8319 Intermediate Similarity NPC126691

  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 NPC962 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
0.8716 High Similarity NPD6372 Approved
0.8716 High Similarity NPD6373 Approved
0.8611 High Similarity NPD6402 Approved
0.8611 High Similarity NPD5739 Approved
0.8611 High Similarity NPD6675 Approved
0.8611 High Similarity NPD7128 Approved
0.8571 High Similarity NPD4632 Approved
0.8559 High Similarity NPD6650 Approved
0.8559 High Similarity NPD6649 Approved
0.8482 Intermediate Similarity NPD8297 Approved
0.8455 Intermediate Similarity NPD7320 Approved
0.8455 Intermediate Similarity NPD6899 Approved
0.8455 Intermediate Similarity NPD6881 Approved
0.8448 Intermediate Similarity NPD6319 Approved
0.844 Intermediate Similarity NPD6008 Approved
0.8364 Intermediate Similarity NPD5697 Approved
0.8364 Intermediate Similarity NPD5701 Approved
0.8319 Intermediate Similarity NPD6882 Approved
0.8318 Intermediate Similarity NPD7640 Approved
0.8318 Intermediate Similarity NPD7639 Approved
0.8304 Intermediate Similarity NPD6883 Approved
0.8304 Intermediate Similarity NPD7102 Approved
0.8304 Intermediate Similarity NPD7290 Approved
0.8288 Intermediate Similarity NPD6011 Approved
0.825 Intermediate Similarity NPD7507 Approved
0.823 Intermediate Similarity NPD6869 Approved
0.823 Intermediate Similarity NPD6401 Clinical (unspecified phase)
0.823 Intermediate Similarity NPD6617 Approved
0.823 Intermediate Similarity NPD6847 Approved
0.823 Intermediate Similarity NPD8130 Phase 1
0.8224 Intermediate Similarity NPD7638 Approved
0.8214 Intermediate Similarity NPD6012 Approved
0.8214 Intermediate Similarity NPD6014 Approved
0.8214 Intermediate Similarity NPD6013 Approved
0.819 Intermediate Similarity NPD6009 Approved
0.8165 Intermediate Similarity NPD5211 Phase 2
0.8131 Intermediate Similarity NPD4755 Approved
0.8083 Intermediate Similarity NPD7604 Phase 2
0.8067 Intermediate Similarity NPD5983 Phase 2
0.8049 Intermediate Similarity NPD7319 Approved
0.8034 Intermediate Similarity NPD7115 Discovery
0.8018 Intermediate Similarity NPD5141 Approved
0.8017 Intermediate Similarity NPD7492 Approved
0.7983 Intermediate Similarity NPD6059 Approved
0.7983 Intermediate Similarity NPD6054 Approved
0.7982 Intermediate Similarity NPD5286 Approved
0.7982 Intermediate Similarity NPD4634 Approved
0.7982 Intermediate Similarity NPD5285 Approved
0.7982 Intermediate Similarity NPD4700 Approved
0.7982 Intermediate Similarity NPD4696 Approved
0.7981 Intermediate Similarity NPD5328 Approved
0.7963 Intermediate Similarity NPD6083 Phase 2
0.7963 Intermediate Similarity NPD6084 Phase 2
0.7951 Intermediate Similarity NPD6336 Discontinued
0.7951 Intermediate Similarity NPD6616 Approved
0.7925 Intermediate Similarity NPD4202 Approved
0.7925 Intermediate Similarity NPD6399 Phase 3
0.7909 Intermediate Similarity NPD5223 Approved
0.7886 Intermediate Similarity NPD7078 Approved
0.7886 Intermediate Similarity NPD8293 Discontinued
0.7876 Intermediate Similarity NPD6412 Phase 2
0.7851 Intermediate Similarity NPD6370 Approved
0.7838 Intermediate Similarity NPD5225 Approved
0.7838 Intermediate Similarity NPD5226 Approved
0.7838 Intermediate Similarity NPD4633 Approved
0.7838 Intermediate Similarity NPD5224 Approved
0.783 Intermediate Similarity NPD6079 Approved
0.7823 Intermediate Similarity NPD7736 Approved
0.7815 Intermediate Similarity NPD6335 Approved
0.7797 Intermediate Similarity NPD6274 Approved
0.7788 Intermediate Similarity NPD4767 Approved
0.7788 Intermediate Similarity NPD4768 Approved
0.7778 Intermediate Similarity NPD6356 Clinical (unspecified phase)
0.7769 Intermediate Similarity NPD6016 Approved
0.7769 Intermediate Similarity NPD6015 Approved
0.7768 Intermediate Similarity NPD5174 Approved
0.7768 Intermediate Similarity NPD5175 Approved
0.7768 Intermediate Similarity NPD4754 Approved
0.775 Intermediate Similarity NPD7101 Approved
0.775 Intermediate Similarity NPD7100 Approved
0.775 Intermediate Similarity NPD7516 Approved
0.7739 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7731 Intermediate Similarity NPD6317 Approved
0.7727 Intermediate Similarity NPD5696 Approved
0.7706 Intermediate Similarity NPD4697 Phase 3
0.7705 Intermediate Similarity NPD5988 Approved
0.7692 Intermediate Similarity NPD3618 Phase 1
0.7692 Intermediate Similarity NPD6684 Approved
0.7692 Intermediate Similarity NPD5330 Approved
0.7692 Intermediate Similarity NPD6053 Discontinued
0.7692 Intermediate Similarity NPD7146 Approved
0.7692 Intermediate Similarity NPD6409 Approved
0.7692 Intermediate Similarity NPD7521 Approved
0.7692 Intermediate Similarity NPD7334 Approved
0.7679 Intermediate Similarity NPD7632 Discontinued
0.7672 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7667 Intermediate Similarity NPD7328 Approved
0.7667 Intermediate Similarity NPD6313 Approved
0.7667 Intermediate Similarity NPD7327 Approved
0.7667 Intermediate Similarity NPD6314 Approved
0.7652 Intermediate Similarity NPD4730 Approved
0.7652 Intermediate Similarity NPD4729 Approved
0.7636 Intermediate Similarity NPD7902 Approved
0.7623 Intermediate Similarity NPD6909 Approved
0.7623 Intermediate Similarity NPD6908 Approved
0.7623 Intermediate Similarity NPD6291 Clinical (unspecified phase)
0.7615 Intermediate Similarity NPD5695 Phase 3
0.7547 Intermediate Similarity NPD7513 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD6903 Approved
0.7545 Intermediate Similarity NPD5222 Approved
0.7545 Intermediate Similarity NPD5220 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD5221 Approved
0.7541 Intermediate Similarity NPD8377 Approved
0.7541 Intermediate Similarity NPD8294 Approved
0.754 Intermediate Similarity NPD6033 Approved
0.7523 Intermediate Similarity NPD7748 Approved
0.7521 Intermediate Similarity NPD5248 Approved
0.7521 Intermediate Similarity NPD5249 Phase 3
0.7521 Intermediate Similarity NPD5251 Approved
0.7521 Intermediate Similarity NPD5247 Approved
0.7521 Intermediate Similarity NPD5250 Approved
0.75 Intermediate Similarity NPD7515 Phase 2
0.75 Intermediate Similarity NPD8328 Phase 3
0.75 Intermediate Similarity NPD5281 Approved
0.75 Intermediate Similarity NPD3665 Phase 1
0.75 Intermediate Similarity NPD3133 Approved
0.75 Intermediate Similarity NPD3666 Approved
0.75 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5128 Approved
0.75 Intermediate Similarity NPD5284 Approved
0.75 Intermediate Similarity NPD6686 Approved
0.748 Intermediate Similarity NPD8335 Approved
0.748 Intermediate Similarity NPD7503 Approved
0.748 Intermediate Similarity NPD8380 Approved
0.748 Intermediate Similarity NPD8378 Approved
0.748 Intermediate Similarity NPD8379 Approved
0.748 Intermediate Similarity NPD8033 Approved
0.748 Intermediate Similarity NPD8296 Approved
0.7477 Intermediate Similarity NPD6080 Approved
0.7477 Intermediate Similarity NPD5173 Approved
0.7477 Intermediate Similarity NPD6673 Approved
0.7477 Intermediate Similarity NPD4753 Phase 2
0.7477 Intermediate Similarity NPD6904 Approved
0.7436 Intermediate Similarity NPD8132 Clinical (unspecified phase)
0.7414 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD5737 Approved
0.7383 Intermediate Similarity NPD6672 Approved
0.7373 Intermediate Similarity NPD5134 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD5135 Approved
0.7373 Intermediate Similarity NPD5169 Approved
0.7364 Intermediate Similarity NPD7900 Approved
0.7364 Intermediate Similarity NPD7901 Clinical (unspecified phase)
0.7364 Intermediate Similarity NPD6001 Approved
0.7355 Intermediate Similarity NPD6868 Approved
0.7339 Intermediate Similarity NPD5693 Phase 1
0.7339 Intermediate Similarity NPD8035 Phase 2
0.7339 Intermediate Similarity NPD8034 Phase 2
0.7333 Intermediate Similarity NPD4786 Approved
0.7311 Intermediate Similarity NPD5215 Approved
0.7311 Intermediate Similarity NPD5127 Approved
0.7311 Intermediate Similarity NPD5217 Approved
0.7311 Intermediate Similarity NPD5216 Approved
0.7308 Intermediate Similarity NPD4221 Approved
0.7308 Intermediate Similarity NPD4223 Phase 3
0.7297 Intermediate Similarity NPD4629 Approved
0.7297 Intermediate Similarity NPD5210 Approved
0.7264 Intermediate Similarity NPD5329 Approved
0.7257 Intermediate Similarity NPD4225 Approved
0.7227 Intermediate Similarity NPD6371 Approved
0.7222 Intermediate Similarity NPD5208 Approved
0.7222 Intermediate Similarity NPD6067 Discontinued
0.7196 Intermediate Similarity NPD6098 Approved
0.7196 Intermediate Similarity NPD3574 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD8133 Approved
0.7182 Intermediate Similarity NPD6050 Approved
0.717 Intermediate Similarity NPD4197 Approved
0.7143 Intermediate Similarity NPD3667 Approved
0.7131 Intermediate Similarity NPD5167 Approved
0.713 Intermediate Similarity NPD3573 Approved
0.7103 Intermediate Similarity NPD7520 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD5207 Approved
0.7091 Intermediate Similarity NPD5692 Phase 3
0.7037 Intermediate Similarity NPD4693 Phase 3
0.7037 Intermediate Similarity NPD4689 Approved
0.7037 Intermediate Similarity NPD4138 Approved
0.7037 Intermediate Similarity NPD4690 Approved
0.7037 Intermediate Similarity NPD4688 Approved
0.7037 Intermediate Similarity NPD5205 Approved
0.7027 Intermediate Similarity NPD5694 Approved
0.7016 Intermediate Similarity NPD8295 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD6051 Approved
0.6972 Remote Similarity NPD4751 Clinical (unspecified phase)
0.697 Remote Similarity NPD7260 Phase 2
0.6964 Remote Similarity NPD5779 Approved
0.6964 Remote Similarity NPD5778 Approved
0.6952 Remote Similarity NPD7525 Registered
0.6937 Remote Similarity NPD5785 Approved
0.6929 Remote Similarity NPD8513 Phase 3
0.6929 Remote Similarity NPD8516 Approved
0.6929 Remote Similarity NPD8517 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