Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC52839

*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 = 3.3 n.a. PMID[497398]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. EC50 = 1100.0 nM PMID[497398]
NPT2 Others Unspecified Ratio CC50/EC50 = 600.0 n.a. PMID[497398]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 1.5 nM PMID[497398]
NPT332 Organism Human immunodeficiency virus type 2 (ISOLATE ROD) Human immunodeficiency virus type 2 (ISOLATE ROD) EC50 = 0.2 nM PMID[497398]
NPT2 Others Unspecified Ratio CC50/EC50 = 97145.0 n.a. PMID[497398]

☑ 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 NPC52839 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
0.991 High Similarity NPC471128
0.991 High Similarity NPC145182
0.991 High Similarity NPC157252
0.991 High Similarity NPC471126
0.982 High Similarity NPC5989
0.982 High Similarity NPC5991
0.982 High Similarity NPC275696
0.982 High Similarity NPC471108
0.982 High Similarity NPC22628
0.982 High Similarity NPC255081
0.9737 High Similarity NPC145238
0.9735 High Similarity NPC257017
0.9735 High Similarity NPC162009
0.973 High Similarity NPC171905
0.973 High Similarity NPC471125
0.973 High Similarity NPC472758
0.973 High Similarity NPC472397
0.9649 High Similarity NPC472399
0.964 High Similarity NPC10721
0.9561 High Similarity NPC19464
0.955 High Similarity NPC154363
0.955 High Similarity NPC234858
0.955 High Similarity NPC471127
0.9474 High Similarity NPC472401
0.9464 High Similarity NPC156252
0.9459 High Similarity NPC474872
0.9386 High Similarity NPC185876
0.9386 High Similarity NPC19336
0.9386 High Similarity NPC329080
0.9386 High Similarity NPC472759
0.9381 High Similarity NPC146280
0.9381 High Similarity NPC124676
0.9369 High Similarity NPC71889
0.9369 High Similarity NPC472757
0.9369 High Similarity NPC474937
0.9298 High Similarity NPC236918
0.9298 High Similarity NPC156745
0.9298 High Similarity NPC180640
0.9286 High Similarity NPC472400
0.9279 High Similarity NPC221511
0.9279 High Similarity NPC101825
0.9279 High Similarity NPC170212
0.9279 High Similarity NPC151216
0.9279 High Similarity NPC17138
0.9279 High Similarity NPC215643
0.9279 High Similarity NPC475391
0.9279 High Similarity NPC89227
0.9279 High Similarity NPC265499
0.9217 High Similarity NPC475885
0.9211 High Similarity NPC472760
0.9189 High Similarity NPC158523
0.9189 High Similarity NPC475937
0.9189 High Similarity NPC174471
0.9189 High Similarity NPC260786
0.9189 High Similarity NPC96739
0.9189 High Similarity NPC474871
0.916 High Similarity NPC270109
0.9123 High Similarity NPC153651
0.9099 High Similarity NPC153036
0.9068 High Similarity NPC473709
0.9068 High Similarity NPC473919
0.8992 High Similarity NPC222307
0.8983 High Similarity NPC473802
0.8917 High Similarity NPC471940
0.886 High Similarity NPC477091
0.8843 High Similarity NPC236999
0.8839 High Similarity NPC163004
0.8833 High Similarity NPC471939
0.8644 High Similarity NPC472667
0.8509 High Similarity NPC273433
0.8504 High Similarity NPC243902
0.848 Intermediate Similarity NPC180902
0.848 Intermediate Similarity NPC475139
0.8417 Intermediate Similarity NPC143755
0.8413 Intermediate Similarity NPC476111
0.8347 Intermediate Similarity NPC310511
0.8346 Intermediate Similarity NPC475154
0.8346 Intermediate Similarity NPC100017
0.8346 Intermediate Similarity NPC471136
0.8346 Intermediate Similarity NPC476823
0.8346 Intermediate Similarity NPC475500
0.8346 Intermediate Similarity NPC182266
0.8346 Intermediate Similarity NPC223356
0.8346 Intermediate Similarity NPC471137
0.8346 Intermediate Similarity NPC473548
0.832 Intermediate Similarity NPC162495
0.8306 Intermediate Similarity NPC475273
0.8306 Intermediate Similarity NPC168849
0.8279 Intermediate Similarity NPC222688
0.8268 Intermediate Similarity NPC469673
0.8254 Intermediate Similarity NPC196921
0.8254 Intermediate Similarity NPC220757
0.824 Intermediate Similarity NPC470850
0.8235 Intermediate Similarity NPC179626
0.8235 Intermediate Similarity NPC470793
0.8226 Intermediate Similarity NPC15095
0.8226 Intermediate Similarity NPC217901
0.822 Intermediate Similarity NPC477126
0.8217 Intermediate Similarity NPC68282
0.8205 Intermediate Similarity NPC475480
0.8205 Intermediate Similarity NPC473921
0.8205 Intermediate Similarity NPC475668
0.8189 Intermediate Similarity NPC474508
0.8189 Intermediate Similarity NPC189393
0.8189 Intermediate Similarity NPC34963
0.8189 Intermediate Similarity NPC90814
0.8189 Intermediate Similarity NPC473485
0.8182 Intermediate Similarity NPC469380
0.8175 Intermediate Similarity NPC470851
0.8175 Intermediate Similarity NPC104382
0.8175 Intermediate Similarity NPC35109
0.8174 Intermediate Similarity NPC67321
0.8174 Intermediate Similarity NPC143609
0.8174 Intermediate Similarity NPC187435
0.8136 Intermediate Similarity NPC317687
0.8125 Intermediate Similarity NPC58029
0.812 Intermediate Similarity NPC475563
0.812 Intermediate Similarity NPC477103
0.812 Intermediate Similarity NPC5103
0.812 Intermediate Similarity NPC475134
0.812 Intermediate Similarity NPC257240
0.8115 Intermediate Similarity NPC4548
0.8115 Intermediate Similarity NPC472004
0.811 Intermediate Similarity NPC251564
0.811 Intermediate Similarity NPC477189
0.811 Intermediate Similarity NPC241935
0.811 Intermediate Similarity NPC279478
0.811 Intermediate Similarity NPC471170
0.811 Intermediate Similarity NPC475606
0.811 Intermediate Similarity NPC475314
0.8103 Intermediate Similarity NPC476479
0.8099 Intermediate Similarity NPC257457
0.8099 Intermediate Similarity NPC311554
0.8099 Intermediate Similarity NPC251310
0.8087 Intermediate Similarity NPC111952
0.8083 Intermediate Similarity NPC148458
0.808 Intermediate Similarity NPC473635
0.808 Intermediate Similarity NPC293112
0.8067 Intermediate Similarity NPC469463
0.8067 Intermediate Similarity NPC469454
0.8067 Intermediate Similarity NPC469496
0.8065 Intermediate Similarity NPC67251
0.8051 Intermediate Similarity NPC469655
0.8051 Intermediate Similarity NPC317107
0.8051 Intermediate Similarity NPC469656
0.8051 Intermediate Similarity NPC474846
0.8051 Intermediate Similarity NPC287311
0.8047 Intermediate Similarity NPC471855
0.8034 Intermediate Similarity NPC42662
0.8034 Intermediate Similarity NPC471934
0.8034 Intermediate Similarity NPC477102
0.8034 Intermediate Similarity NPC475586
0.8033 Intermediate Similarity NPC470186
0.8033 Intermediate Similarity NPC476529
0.8033 Intermediate Similarity NPC475775
0.8033 Intermediate Similarity NPC475041
0.8031 Intermediate Similarity NPC231529
0.8031 Intermediate Similarity NPC471407
0.8031 Intermediate Similarity NPC175186
0.8017 Intermediate Similarity NPC471854
0.8017 Intermediate Similarity NPC473590
0.8017 Intermediate Similarity NPC474716
0.8017 Intermediate Similarity NPC469684
0.8017 Intermediate Similarity NPC296822
0.8 Intermediate Similarity NPC172154
0.8 Intermediate Similarity NPC470922
0.8 Intermediate Similarity NPC475585
0.8 Intermediate Similarity NPC138303
0.8 Intermediate Similarity NPC178289
0.8 Intermediate Similarity NPC118911
0.8 Intermediate Similarity NPC473577
0.8 Intermediate Similarity NPC133677
0.8 Intermediate Similarity NPC473798
0.8 Intermediate Similarity NPC476729
0.8 Intermediate Similarity NPC474550
0.8 Intermediate Similarity NPC24651
0.8 Intermediate Similarity NPC67290
0.8 Intermediate Similarity NPC81736
0.7984 Intermediate Similarity NPC469674
0.7984 Intermediate Similarity NPC269642
0.7984 Intermediate Similarity NPC470265
0.7984 Intermediate Similarity NPC23786
0.7983 Intermediate Similarity NPC472002
0.7983 Intermediate Similarity NPC473877
0.7983 Intermediate Similarity NPC474516
0.7983 Intermediate Similarity NPC471933
0.7983 Intermediate Similarity NPC470063
0.7982 Intermediate Similarity NPC476081
0.7969 Intermediate Similarity NPC473838
0.7969 Intermediate Similarity NPC475389
0.7969 Intermediate Similarity NPC476855
0.7967 Intermediate Similarity NPC107338
0.7967 Intermediate Similarity NPC109607
0.7967 Intermediate Similarity NPC48692
0.7966 Intermediate Similarity NPC253906
0.7953 Intermediate Similarity NPC476859
0.7949 Intermediate Similarity NPC308191
0.7949 Intermediate Similarity NPC322903
0.7949 Intermediate Similarity NPC306265
0.7949 Intermediate Similarity NPC472439

  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 NPC52839 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
0.812 Intermediate Similarity NPD6371 Approved
0.7686 Intermediate Similarity NPD8297 Approved
0.7667 Intermediate Similarity NPD5955 Clinical (unspecified phase)
0.7586 Intermediate Similarity NPD5344 Discontinued
0.7583 Intermediate Similarity NPD4061 Clinical (unspecified phase)
0.7581 Intermediate Similarity NPD7115 Discovery
0.7563 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.7459 Intermediate Similarity NPD6650 Approved
0.7459 Intermediate Similarity NPD6649 Approved
0.7438 Intermediate Similarity NPD6373 Approved
0.7438 Intermediate Similarity NPD6372 Approved
0.7417 Intermediate Similarity NPD5954 Clinical (unspecified phase)
0.7402 Intermediate Similarity NPD6319 Approved
0.7364 Intermediate Similarity NPD7604 Phase 2
0.7355 Intermediate Similarity NPD6899 Approved
0.7355 Intermediate Similarity NPD6881 Approved
0.735 Intermediate Similarity NPD6648 Approved
0.735 Intermediate Similarity NPD7639 Approved
0.735 Intermediate Similarity NPD7640 Approved
0.7339 Intermediate Similarity NPD4632 Approved
0.7333 Intermediate Similarity NPD7128 Approved
0.7333 Intermediate Similarity NPD5739 Approved
0.7333 Intermediate Similarity NPD6675 Approved
0.7333 Intermediate Similarity NPD6402 Approved
0.7317 Intermediate Similarity NPD8130 Phase 1
0.7273 Intermediate Similarity NPD5697 Approved
0.7265 Intermediate Similarity NPD4225 Approved
0.7265 Intermediate Similarity NPD7638 Approved
0.7258 Intermediate Similarity NPD6882 Approved
0.7252 Intermediate Similarity NPD7507 Approved
0.7236 Intermediate Similarity NPD7102 Approved
0.7236 Intermediate Similarity NPD6883 Approved
0.7236 Intermediate Similarity NPD7290 Approved
0.7218 Intermediate Similarity NPD7319 Approved
0.7213 Intermediate Similarity NPD7320 Approved
0.7213 Intermediate Similarity NPD6686 Approved
0.7188 Intermediate Similarity NPD7516 Approved
0.7177 Intermediate Similarity NPD6869 Approved
0.7177 Intermediate Similarity NPD6847 Approved
0.7177 Intermediate Similarity NPD6617 Approved
0.7176 Intermediate Similarity NPD7492 Approved
0.7165 Intermediate Similarity NPD6009 Approved
0.7154 Intermediate Similarity NPD6012 Approved
0.7154 Intermediate Similarity NPD6013 Approved
0.7154 Intermediate Similarity NPD6014 Approved
0.7143 Intermediate Similarity NPD7736 Approved
0.7132 Intermediate Similarity NPD6054 Approved
0.7131 Intermediate Similarity NPD5701 Approved
0.7121 Intermediate Similarity NPD6616 Approved
0.7109 Intermediate Similarity NPD7327 Approved
0.7109 Intermediate Similarity NPD7328 Approved
0.7105 Intermediate Similarity NPD46 Approved
0.7105 Intermediate Similarity NPD6698 Approved
0.7083 Intermediate Similarity NPD5211 Phase 2
0.7077 Intermediate Similarity NPD5983 Phase 2
0.7073 Intermediate Similarity NPD6011 Approved
0.7068 Intermediate Similarity NPD7078 Approved
0.7068 Intermediate Similarity NPD8293 Discontinued
0.7049 Intermediate Similarity NPD6008 Approved
0.7023 Intermediate Similarity NPD6370 Approved
0.7 Intermediate Similarity NPD6059 Approved
0.6992 Remote Similarity NPD6336 Discontinued
0.6984 Remote Similarity NPD6053 Discontinued
0.697 Remote Similarity NPD8328 Phase 3
0.6967 Remote Similarity NPD5141 Approved
0.6947 Remote Similarity NPD8033 Approved
0.6947 Remote Similarity NPD8378 Approved
0.6947 Remote Similarity NPD6015 Approved
0.6947 Remote Similarity NPD8335 Approved
0.6947 Remote Similarity NPD8380 Approved
0.6947 Remote Similarity NPD6921 Approved
0.6947 Remote Similarity NPD8379 Approved
0.6947 Remote Similarity NPD6016 Approved
0.6947 Remote Similarity NPD8296 Approved
0.6917 Remote Similarity NPD5285 Approved
0.6917 Remote Similarity NPD5286 Approved
0.6917 Remote Similarity NPD4696 Approved
0.6905 Remote Similarity NPD6401 Clinical (unspecified phase)
0.6894 Remote Similarity NPD5988 Approved
0.6891 Remote Similarity NPD6083 Phase 2
0.6891 Remote Similarity NPD4755 Approved
0.6891 Remote Similarity NPD6084 Phase 2
0.687 Remote Similarity NPD8377 Approved
0.687 Remote Similarity NPD8294 Approved
0.6864 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6825 Remote Similarity NPD4634 Approved
0.6822 Remote Similarity NPD6274 Approved
0.681 Remote Similarity NPD7838 Discovery
0.6803 Remote Similarity NPD4633 Approved
0.6803 Remote Similarity NPD5226 Approved
0.6803 Remote Similarity NPD7632 Discontinued
0.6803 Remote Similarity NPD5225 Approved
0.6803 Remote Similarity NPD5224 Approved
0.6797 Remote Similarity NPD8133 Approved
0.6794 Remote Similarity NPD7100 Approved
0.6794 Remote Similarity NPD7101 Approved
0.6777 Remote Similarity NPD4700 Approved
0.6772 Remote Similarity NPD8413 Clinical (unspecified phase)
0.675 Remote Similarity NPD7902 Approved
0.6748 Remote Similarity NPD5174 Approved
0.6748 Remote Similarity NPD5175 Approved
0.6746 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6739 Remote Similarity NPD7260 Phase 2
0.6724 Remote Similarity NPD1695 Approved
0.6723 Remote Similarity NPD5695 Phase 3
0.6721 Remote Similarity NPD5223 Approved
0.6718 Remote Similarity NPD6335 Approved
0.6695 Remote Similarity NPD6399 Phase 3
0.6694 Remote Similarity NPD5696 Approved
0.6694 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6692 Remote Similarity NPD8515 Approved
0.6692 Remote Similarity NPD8513 Phase 3
0.6692 Remote Similarity NPD7503 Approved
0.6692 Remote Similarity NPD8517 Approved
0.6692 Remote Similarity NPD8516 Approved
0.6667 Remote Similarity NPD4729 Approved
0.6667 Remote Similarity NPD4730 Approved
0.6667 Remote Similarity NPD1696 Phase 3
0.6667 Remote Similarity NPD5785 Approved
0.6641 Remote Similarity NPD6317 Approved
0.6641 Remote Similarity NPD8295 Clinical (unspecified phase)
0.664 Remote Similarity NPD4767 Approved
0.664 Remote Similarity NPD4768 Approved
0.6639 Remote Similarity NPD7748 Approved
0.6639 Remote Similarity NPD5282 Discontinued
0.661 Remote Similarity NPD7983 Approved
0.6591 Remote Similarity NPD6313 Approved
0.6591 Remote Similarity NPD6314 Approved
0.6587 Remote Similarity NPD6412 Phase 2
0.6583 Remote Similarity NPD6356 Clinical (unspecified phase)
0.6567 Remote Similarity NPD6291 Clinical (unspecified phase)
0.6567 Remote Similarity NPD6909 Approved
0.6567 Remote Similarity NPD6908 Approved
0.6562 Remote Similarity NPD5248 Approved
0.6562 Remote Similarity NPD5247 Approved
0.6562 Remote Similarity NPD5250 Approved
0.6562 Remote Similarity NPD5251 Approved
0.6562 Remote Similarity NPD5249 Phase 3
0.6535 Remote Similarity NPD5128 Approved
0.6529 Remote Similarity NPD5220 Clinical (unspecified phase)
0.6529 Remote Similarity NPD4697 Phase 3
0.6529 Remote Similarity NPD5221 Approved
0.6529 Remote Similarity NPD5222 Approved
0.6522 Remote Similarity NPD6033 Approved
0.6522 Remote Similarity NPD1694 Approved
0.65 Remote Similarity NPD7901 Clinical (unspecified phase)
0.65 Remote Similarity NPD7900 Approved
0.648 Remote Similarity NPD4754 Approved
0.6475 Remote Similarity NPD5173 Approved
0.6471 Remote Similarity NPD5693 Phase 1
0.6471 Remote Similarity NPD6079 Approved
0.6471 Remote Similarity NPD7515 Phase 2
0.6454 Remote Similarity NPD6845 Suspended
0.6452 Remote Similarity NPD1700 Approved
0.6449 Remote Similarity NPD8074 Phase 3
0.6446 Remote Similarity NPD4629 Approved
0.6446 Remote Similarity NPD5210 Approved
0.6441 Remote Similarity NPD5328 Approved
0.6441 Remote Similarity NPD4753 Phase 2
0.6439 Remote Similarity NPD6868 Approved
0.6417 Remote Similarity NPD5778 Approved
0.6417 Remote Similarity NPD5779 Approved
0.6417 Remote Similarity NPD4202 Approved
0.6404 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6385 Remote Similarity NPD5217 Approved
0.6385 Remote Similarity NPD5216 Approved
0.6385 Remote Similarity NPD5215 Approved
0.6379 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6356 Remote Similarity NPD5737 Approved
0.6356 Remote Similarity NPD6672 Approved
0.6333 Remote Similarity NPD8035 Phase 2
0.6333 Remote Similarity NPD7637 Suspended
0.6333 Remote Similarity NPD8034 Phase 2
0.6325 Remote Similarity NPD3618 Phase 1
0.6308 Remote Similarity NPD5169 Approved
0.6308 Remote Similarity NPD5134 Clinical (unspecified phase)
0.6308 Remote Similarity NPD5135 Approved
0.6303 Remote Similarity NPD6904 Approved
0.6303 Remote Similarity NPD6673 Approved
0.6303 Remote Similarity NPD6080 Approved
0.6271 Remote Similarity NPD7524 Approved
0.626 Remote Similarity NPD5127 Approved
0.6239 Remote Similarity NPD5363 Approved
0.6235 Remote Similarity NPD8055 Clinical (unspecified phase)
0.623 Remote Similarity NPD6001 Approved
0.6207 Remote Similarity NPD5362 Discontinued
0.6207 Remote Similarity NPD6110 Phase 1
0.6207 Remote Similarity NPD7154 Phase 3
0.6198 Remote Similarity NPD5281 Approved
0.6198 Remote Similarity NPD6050 Approved
0.6198 Remote Similarity NPD5284 Approved
0.6186 Remote Similarity NPD5330 Approved
0.6186 Remote Similarity NPD6684 Approved
0.6186 Remote Similarity NPD6409 Approved
0.6186 Remote Similarity NPD7334 Approved
0.6186 Remote Similarity NPD7146 Approved
0.6186 Remote Similarity NPD7521 Approved
0.6164 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6154 Remote Similarity NPD7338 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