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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC37714

*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
NPT2712 Individual Protein Adhesin protein fimH Escherichia coli K-12 IC50 = 364.0 nM PMID[559727]
NPT2712 Individual Protein Adhesin protein fimH Escherichia coli K-12 Ratio IC50 = 4.6 n.a. PMID[559727]
NPT2 Others Unspecified EC50 = 187.0 nM PMID[559726]
NPT2 Others Unspecified Tm = 68.11 degrees C PMID[559728]
NPT2 Others Unspecified Kd = 43.66 nM PMID[559728]

☑ 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 NPC37714 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 NPC152384
0.9604 High Similarity NPC276061
0.9604 High Similarity NPC474148
0.951 High Similarity NPC30563
0.951 High Similarity NPC264784
0.9495 High Similarity NPC148060
0.9238 High Similarity NPC120217
0.9184 High Similarity NPC262826
0.901 High Similarity NPC469527
0.8981 High Similarity NPC175771
0.8899 High Similarity NPC122245
0.8899 High Similarity NPC216605
0.8899 High Similarity NPC266389
0.8796 High Similarity NPC313193
0.8739 High Similarity NPC14950
0.8738 High Similarity NPC47286
0.8624 High Similarity NPC157338
0.8585 High Similarity NPC184633
0.8584 High Similarity NPC269242
0.8584 High Similarity NPC469412
0.8584 High Similarity NPC229600
0.8584 High Similarity NPC198734
0.8509 High Similarity NPC226712
0.8496 Intermediate Similarity NPC60589
0.8496 Intermediate Similarity NPC469708
0.8468 Intermediate Similarity NPC148055
0.8435 Intermediate Similarity NPC476142
0.8362 Intermediate Similarity NPC212176
0.8349 Intermediate Similarity NPC470825
0.8291 Intermediate Similarity NPC57607
0.8257 Intermediate Similarity NPC43584
0.822 Intermediate Similarity NPC470510
0.8198 Intermediate Similarity NPC474641
0.819 Intermediate Similarity NPC11724
0.8174 Intermediate Similarity NPC282409
0.8174 Intermediate Similarity NPC469702
0.8151 Intermediate Similarity NPC114096
0.8136 Intermediate Similarity NPC287429
0.8125 Intermediate Similarity NPC29607
0.812 Intermediate Similarity NPC52097
0.8103 Intermediate Similarity NPC160854
0.8103 Intermediate Similarity NPC469704
0.8103 Intermediate Similarity NPC476445
0.8103 Intermediate Similarity NPC201402
0.8103 Intermediate Similarity NPC476872
0.8103 Intermediate Similarity NPC469548
0.8103 Intermediate Similarity NPC469703
0.8103 Intermediate Similarity NPC476448
0.8083 Intermediate Similarity NPC148026
0.8056 Intermediate Similarity NPC475203
0.8056 Intermediate Similarity NPC474376
0.8056 Intermediate Similarity NPC472315
0.8056 Intermediate Similarity NPC472316
0.8034 Intermediate Similarity NPC469686
0.8034 Intermediate Similarity NPC55608
0.8034 Intermediate Similarity NPC266045
0.8018 Intermediate Similarity NPC185840
0.8017 Intermediate Similarity NPC146540
0.8017 Intermediate Similarity NPC301857
0.8017 Intermediate Similarity NPC40377
0.7982 Intermediate Similarity NPC473556
0.7982 Intermediate Similarity NPC301651
0.7966 Intermediate Similarity NPC471067
0.7951 Intermediate Similarity NPC166040
0.7951 Intermediate Similarity NPC270849
0.7951 Intermediate Similarity NPC27712
0.7951 Intermediate Similarity NPC97326
0.7951 Intermediate Similarity NPC26653
0.7934 Intermediate Similarity NPC198798
0.7934 Intermediate Similarity NPC288416
0.7917 Intermediate Similarity NPC12308
0.7917 Intermediate Similarity NPC126991
0.7917 Intermediate Similarity NPC83218
0.7899 Intermediate Similarity NPC138798
0.7899 Intermediate Similarity NPC178449
0.7899 Intermediate Similarity NPC232454
0.7899 Intermediate Similarity NPC470907
0.789 Intermediate Similarity NPC136962
0.789 Intermediate Similarity NPC37115
0.7886 Intermediate Similarity NPC80600
0.7886 Intermediate Similarity NPC472024
0.787 Intermediate Similarity NPC280616
0.787 Intermediate Similarity NPC171831
0.787 Intermediate Similarity NPC242913
0.7869 Intermediate Similarity NPC302378
0.7863 Intermediate Similarity NPC146673
0.7863 Intermediate Similarity NPC233923
0.7851 Intermediate Similarity NPC252114
0.7851 Intermediate Similarity NPC471157
0.785 Intermediate Similarity NPC60373
0.785 Intermediate Similarity NPC154905
0.7823 Intermediate Similarity NPC246869
0.7823 Intermediate Similarity NPC475067
0.7823 Intermediate Similarity NPC138777
0.7823 Intermediate Similarity NPC225384
0.7823 Intermediate Similarity NPC248307
0.7823 Intermediate Similarity NPC166168
0.7823 Intermediate Similarity NPC65942
0.7823 Intermediate Similarity NPC9912
0.7818 Intermediate Similarity NPC277788
0.7807 Intermediate Similarity NPC142319
0.7805 Intermediate Similarity NPC295970
0.7805 Intermediate Similarity NPC307110
0.7805 Intermediate Similarity NPC218003
0.7805 Intermediate Similarity NPC248355
0.7788 Intermediate Similarity NPC265002
0.7787 Intermediate Similarity NPC471882
0.7787 Intermediate Similarity NPC106677
0.7787 Intermediate Similarity NPC471881
0.7787 Intermediate Similarity NPC156692
0.7787 Intermediate Similarity NPC35288
0.7787 Intermediate Similarity NPC173150
0.7787 Intermediate Similarity NPC45224
0.7778 Intermediate Similarity NPC477803
0.7778 Intermediate Similarity NPC238582
0.7769 Intermediate Similarity NPC90318
0.7769 Intermediate Similarity NPC123704
0.776 Intermediate Similarity NPC269421
0.776 Intermediate Similarity NPC254275
0.7742 Intermediate Similarity NPC262606
0.7742 Intermediate Similarity NPC474491
0.7736 Intermediate Similarity NPC475954
0.7724 Intermediate Similarity NPC232880
0.7724 Intermediate Similarity NPC225307
0.7719 Intermediate Similarity NPC172525
0.7705 Intermediate Similarity NPC61181
0.7699 Intermediate Similarity NPC234376
0.7698 Intermediate Similarity NPC6836
0.7698 Intermediate Similarity NPC114116
0.7698 Intermediate Similarity NPC25821
0.7686 Intermediate Similarity NPC145287
0.768 Intermediate Similarity NPC478255
0.768 Intermediate Similarity NPC121376
0.768 Intermediate Similarity NPC46137
0.768 Intermediate Similarity NPC235294
0.7667 Intermediate Similarity NPC140561
0.7667 Intermediate Similarity NPC141970
0.7661 Intermediate Similarity NPC477293
0.7661 Intermediate Similarity NPC253595
0.7661 Intermediate Similarity NPC477294
0.7661 Intermediate Similarity NPC229784
0.7642 Intermediate Similarity NPC79715
0.7642 Intermediate Similarity NPC264900
0.7642 Intermediate Similarity NPC103533
0.7642 Intermediate Similarity NPC231607
0.7642 Intermediate Similarity NPC469687
0.7642 Intermediate Similarity NPC108659
0.7642 Intermediate Similarity NPC476873
0.7638 Intermediate Similarity NPC470881
0.7638 Intermediate Similarity NPC187194
0.7638 Intermediate Similarity NPC87696
0.7638 Intermediate Similarity NPC35731
0.7638 Intermediate Similarity NPC476411
0.7638 Intermediate Similarity NPC471029
0.7638 Intermediate Similarity NPC34456
0.7632 Intermediate Similarity NPC153795
0.7632 Intermediate Similarity NPC42911
0.7632 Intermediate Similarity NPC290353
0.7619 Intermediate Similarity NPC85799
0.7619 Intermediate Similarity NPC26080
0.7619 Intermediate Similarity NPC165686
0.7619 Intermediate Similarity NPC299144
0.7619 Intermediate Similarity NPC470270
0.7619 Intermediate Similarity NPC162093
0.7619 Intermediate Similarity NPC303422
0.7619 Intermediate Similarity NPC252833
0.7607 Intermediate Similarity NPC9248
0.7581 Intermediate Similarity NPC148982
0.7578 Intermediate Similarity NPC79957
0.7561 Intermediate Similarity NPC267733
0.7561 Intermediate Similarity NPC94179
0.7561 Intermediate Similarity NPC276047
0.7559 Intermediate Similarity NPC69513
0.7559 Intermediate Similarity NPC215833
0.7559 Intermediate Similarity NPC115022
0.7559 Intermediate Similarity NPC294166
0.7559 Intermediate Similarity NPC49074
0.7559 Intermediate Similarity NPC132895
0.7542 Intermediate Similarity NPC228907
0.7541 Intermediate Similarity NPC244454
0.7541 Intermediate Similarity NPC162925
0.7541 Intermediate Similarity NPC87153
0.754 Intermediate Similarity NPC254819
0.754 Intermediate Similarity NPC219677
0.754 Intermediate Similarity NPC281798
0.752 Intermediate Similarity NPC469549
0.752 Intermediate Similarity NPC184092
0.7519 Intermediate Similarity NPC475628
0.7519 Intermediate Similarity NPC469383
0.7519 Intermediate Similarity NPC52277
0.7519 Intermediate Similarity NPC471345
0.7519 Intermediate Similarity NPC104167
0.7519 Intermediate Similarity NPC103409
0.7519 Intermediate Similarity NPC199459
0.7519 Intermediate Similarity NPC177035
0.7519 Intermediate Similarity NPC166180
0.75 Intermediate Similarity NPC130496
0.75 Intermediate Similarity NPC107478
0.75 Intermediate Similarity NPC287597
0.75 Intermediate Similarity NPC175333

  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 NPC37714 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
0.8509 High Similarity NPD1091 Approved
0.8333 Intermediate Similarity NPD5126 Approved
0.8333 Intermediate Similarity NPD5125 Phase 3
0.8182 Intermediate Similarity NPD969 Suspended
0.7345 Intermediate Similarity NPD290 Approved
0.7273 Intermediate Similarity NPD7266 Discontinued
0.7143 Intermediate Similarity NPD9294 Approved
0.7107 Intermediate Similarity NPD7741 Discontinued
0.7043 Intermediate Similarity NPD9532 Phase 3
0.7029 Intermediate Similarity NPD8389 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD4198 Discontinued
0.6983 Remote Similarity NPD2684 Approved
0.6981 Remote Similarity NPD689 Discontinued
0.6942 Remote Similarity NPD694 Clinical (unspecified phase)
0.6937 Remote Similarity NPD9495 Approved
0.6917 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6911 Remote Similarity NPD1357 Approved
0.6905 Remote Similarity NPD7876 Discontinued
0.6891 Remote Similarity NPD7843 Approved
0.6884 Remote Similarity NPD5058 Phase 3
0.688 Remote Similarity NPD3705 Approved
0.6879 Remote Similarity NPD1653 Approved
0.687 Remote Similarity NPD4404 Approved
0.6846 Remote Similarity NPD3027 Phase 3
0.6818 Remote Similarity NPD1613 Approved
0.6818 Remote Similarity NPD1612 Clinical (unspecified phase)
0.6818 Remote Similarity NPD7966 Clinical (unspecified phase)
0.681 Remote Similarity NPD968 Approved
0.6788 Remote Similarity NPD6674 Discontinued
0.678 Remote Similarity NPD9713 Approved
0.6777 Remote Similarity NPD2629 Approved
0.6729 Remote Similarity NPD531 Approved
0.6724 Remote Similarity NPD5048 Discontinued
0.6724 Remote Similarity NPD794 Clinical (unspecified phase)
0.6721 Remote Similarity NPD7157 Approved
0.672 Remote Similarity NPD5723 Approved
0.6667 Remote Similarity NPD2558 Approved
0.6667 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2549 Approved
0.6667 Remote Similarity NPD2555 Approved
0.6667 Remote Similarity NPD5886 Approved
0.6667 Remote Similarity NPD2553 Approved
0.6667 Remote Similarity NPD4536 Approved
0.6667 Remote Similarity NPD2552 Approved
0.6667 Remote Similarity NPD2550 Approved
0.6667 Remote Similarity NPD1652 Phase 2
0.6667 Remote Similarity NPD4538 Approved
0.6667 Remote Similarity NPD41 Approved
0.6644 Remote Similarity NPD8455 Phase 2
0.6636 Remote Similarity NPD1282 Approved
0.6618 Remote Similarity NPD5960 Phase 3
0.6618 Remote Similarity NPD5588 Approved
0.661 Remote Similarity NPD1358 Approved
0.6609 Remote Similarity NPD4189 Approved
0.6609 Remote Similarity NPD4188 Approved
0.6609 Remote Similarity NPD291 Approved
0.6579 Remote Similarity NPD1238 Approved
0.656 Remote Similarity NPD1548 Phase 1
0.6552 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6545 Remote Similarity NPD9365 Approved
0.6525 Remote Similarity NPD3526 Approved
0.6525 Remote Similarity NPD812 Approved
0.6525 Remote Similarity NPD810 Approved
0.6525 Remote Similarity NPD3524 Approved
0.6525 Remote Similarity NPD6685 Approved
0.6525 Remote Similarity NPD811 Approved
0.6515 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6512 Remote Similarity NPD3685 Discontinued
0.651 Remote Similarity NPD4381 Clinical (unspecified phase)
0.65 Remote Similarity NPD556 Approved
0.65 Remote Similarity NPD2067 Discontinued
0.6496 Remote Similarity NPD3046 Approved
0.6496 Remote Similarity NPD3048 Approved
0.6496 Remote Similarity NPD3047 Approved
0.6493 Remote Similarity NPD6233 Phase 2
0.6489 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6484 Remote Similarity NPD1610 Phase 2
0.6475 Remote Similarity NPD1138 Approved
0.6466 Remote Similarity NPD3179 Approved
0.6466 Remote Similarity NPD3180 Approved
0.6466 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6462 Remote Similarity NPD8651 Approved
0.6457 Remote Similarity NPD5846 Approved
0.6457 Remote Similarity NPD6516 Phase 2
0.6439 Remote Similarity NPD2861 Phase 2
0.6439 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6429 Remote Similarity NPD9545 Approved
0.6429 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6423 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6423 Remote Similarity NPD7097 Phase 1
0.6417 Remote Similarity NPD2182 Approved
0.641 Remote Similarity NPD6647 Phase 2
0.641 Remote Similarity NPD5700 Clinical (unspecified phase)
0.641 Remote Similarity NPD5765 Approved
0.64 Remote Similarity NPD5291 Approved
0.64 Remote Similarity NPD5292 Approved
0.6393 Remote Similarity NPD228 Approved
0.6393 Remote Similarity NPD1139 Approved
0.6393 Remote Similarity NPD1137 Approved
0.6391 Remote Similarity NPD4908 Phase 1
0.6387 Remote Similarity NPD2551 Approved
0.6387 Remote Similarity NPD2559 Approved
0.6381 Remote Similarity NPD9250 Approved
0.6378 Remote Similarity NPD770 Discontinued
0.6372 Remote Similarity NPD2933 Approved
0.6372 Remote Similarity NPD2934 Approved
0.6371 Remote Similarity NPD690 Clinical (unspecified phase)
0.6356 Remote Similarity NPD1237 Approved
0.635 Remote Similarity NPD6653 Approved
0.6348 Remote Similarity NPD9612 Approved
0.6348 Remote Similarity NPD9611 Approved
0.6348 Remote Similarity NPD9609 Approved
0.6341 Remote Similarity NPD821 Approved
0.6338 Remote Similarity NPD6190 Approved
0.6333 Remote Similarity NPD4095 Clinical (unspecified phase)
0.6328 Remote Similarity NPD1778 Approved
0.6325 Remote Similarity NPD855 Approved
0.6325 Remote Similarity NPD940 Approved
0.6325 Remote Similarity NPD846 Approved
0.6325 Remote Similarity NPD854 Approved
0.632 Remote Similarity NPD6671 Approved
0.6316 Remote Similarity NPD2860 Approved
0.6316 Remote Similarity NPD2859 Approved
0.6311 Remote Similarity NPD2181 Clinical (unspecified phase)
0.6308 Remote Similarity NPD2235 Phase 2
0.6308 Remote Similarity NPD2231 Phase 2
0.6296 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6798 Discontinued
0.6293 Remote Similarity NPD7798 Approved
0.629 Remote Similarity NPD6010 Discontinued
0.6288 Remote Similarity NPD2159 Approved
0.6288 Remote Similarity NPD2628 Approved
0.6288 Remote Similarity NPD2625 Approved
0.6288 Remote Similarity NPD2627 Approved
0.6288 Remote Similarity NPD2160 Approved
0.6288 Remote Similarity NPD2626 Approved
0.6286 Remote Similarity NPD5763 Approved
0.6286 Remote Similarity NPD5762 Approved
0.6277 Remote Similarity NPD5124 Phase 1
0.6277 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6277 Remote Similarity NPD4340 Discontinued
0.6268 Remote Similarity NPD2575 Approved
0.6268 Remote Similarity NPD4628 Phase 3
0.626 Remote Similarity NPD4573 Approved
0.626 Remote Similarity NPD6912 Phase 3
0.626 Remote Similarity NPD4572 Approved
0.626 Remote Similarity NPD4571 Approved
0.6259 Remote Similarity NPD4108 Discontinued
0.6259 Remote Similarity NPD7033 Discontinued
0.625 Remote Similarity NPD3134 Approved
0.625 Remote Similarity NPD4062 Phase 3
0.6241 Remote Similarity NPD558 Phase 2
0.6241 Remote Similarity NPD2424 Discontinued
0.6241 Remote Similarity NPD7247 Discontinued
0.6239 Remote Similarity NPD1242 Phase 1
0.6231 Remote Similarity NPD422 Phase 1
0.623 Remote Similarity NPD551 Approved
0.623 Remote Similarity NPD550 Approved
0.623 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6224 Remote Similarity NPD2677 Approved
0.6218 Remote Similarity NPD164 Approved
0.6202 Remote Similarity NPD5306 Approved
0.6202 Remote Similarity NPD5305 Approved
0.6198 Remote Similarity NPD6406 Approved
0.6198 Remote Similarity NPD9552 Approved
0.6195 Remote Similarity NPD159 Clinical (unspecified phase)
0.619 Remote Similarity NPD191 Approved
0.6183 Remote Similarity NPD5108 Clinical (unspecified phase)
0.6181 Remote Similarity NPD3122 Phase 3
0.6179 Remote Similarity NPD2201 Approved
0.6179 Remote Similarity NPD4025 Clinical (unspecified phase)
0.6176 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6176 Remote Similarity NPD1048 Approved
0.6172 Remote Similarity NPD1894 Discontinued
0.617 Remote Similarity NPD6004 Phase 3
0.617 Remote Similarity NPD1375 Discontinued
0.617 Remote Similarity NPD6003 Clinical (unspecified phase)
0.617 Remote Similarity NPD6006 Clinical (unspecified phase)
0.617 Remote Similarity NPD2029 Clinical (unspecified phase)
0.617 Remote Similarity NPD6002 Phase 3
0.617 Remote Similarity NPD521 Clinical (unspecified phase)
0.617 Remote Similarity NPD6005 Phase 3
0.6165 Remote Similarity NPD1818 Approved
0.6165 Remote Similarity NPD6362 Approved
0.6165 Remote Similarity NPD3094 Phase 2
0.6165 Remote Similarity NPD1819 Approved
0.6165 Remote Similarity NPD1817 Approved
0.6165 Remote Similarity NPD1794 Approved
0.6165 Remote Similarity NPD1820 Approved
0.616 Remote Similarity NPD5283 Phase 1
0.6159 Remote Similarity NPD230 Phase 1
0.6159 Remote Similarity NPD6355 Discontinued
0.6154 Remote Similarity NPD3496 Discontinued
0.6154 Remote Similarity NPD4535 Phase 3
0.6154 Remote Similarity NPD3020 Approved
0.6154 Remote Similarity NPD4136 Approved
0.6154 Remote Similarity NPD4106 Approved
0.6154 Remote Similarity NPD4135 Approved
0.6147 Remote Similarity NPD111 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