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: NPC314803

*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
NPT1365 Organism Trichoplusia ni Trichoplusia ni Activity = 31.1 % PMID[470314]

☑ 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 NPC314803 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
0.9355 High Similarity NPC114325
0.9032 High Similarity NPC318429
0.8713 High Similarity NPC307875
0.871 High Similarity NPC206876
0.8447 Intermediate Similarity NPC41594
0.844 Intermediate Similarity NPC9248
0.84 Intermediate Similarity NPC132725
0.8396 Intermediate Similarity NPC139617
0.8396 Intermediate Similarity NPC78918
0.8381 Intermediate Similarity NPC36108
0.8381 Intermediate Similarity NPC246358
0.8381 Intermediate Similarity NPC233731
0.8381 Intermediate Similarity NPC7097
0.8365 Intermediate Similarity NPC124712
0.8229 Intermediate Similarity NPC157213
0.8224 Intermediate Similarity NPC156840
0.8224 Intermediate Similarity NPC55300
0.8224 Intermediate Similarity NPC195873
0.8224 Intermediate Similarity NPC257124
0.8224 Intermediate Similarity NPC173746
0.8224 Intermediate Similarity NPC8547
0.8152 Intermediate Similarity NPC204932
0.8148 Intermediate Similarity NPC165646
0.8108 Intermediate Similarity NPC86947
0.8095 Intermediate Similarity NPC232654
0.807 Intermediate Similarity NPC290451
0.807 Intermediate Similarity NPC127389
0.8039 Intermediate Similarity NPC307039
0.8019 Intermediate Similarity NPC227894
0.8019 Intermediate Similarity NPC258171
0.8019 Intermediate Similarity NPC194034
0.8018 Intermediate Similarity NPC221049
0.8 Intermediate Similarity NPC125306
0.8 Intermediate Similarity NPC17537
0.7963 Intermediate Similarity NPC46844
0.7946 Intermediate Similarity NPC76915
0.7946 Intermediate Similarity NPC151617
0.7946 Intermediate Similarity NPC39793
0.7946 Intermediate Similarity NPC164386
0.7925 Intermediate Similarity NPC473653
0.7895 Intermediate Similarity NPC202474
0.7885 Intermediate Similarity NPC51633
0.7876 Intermediate Similarity NPC212743
0.7876 Intermediate Similarity NPC255675
0.7876 Intermediate Similarity NPC191194
0.7876 Intermediate Similarity NPC228907
0.7863 Intermediate Similarity NPC221090
0.7863 Intermediate Similarity NPC74478
0.7849 Intermediate Similarity NPC124576
0.7838 Intermediate Similarity NPC142319
0.783 Intermediate Similarity NPC8302
0.7826 Intermediate Similarity NPC170824
0.7826 Intermediate Similarity NPC204466
0.7822 Intermediate Similarity NPC16649
0.7812 Intermediate Similarity NPC23837
0.781 Intermediate Similarity NPC192596
0.7807 Intermediate Similarity NPC320987
0.7807 Intermediate Similarity NPC86007
0.7807 Intermediate Similarity NPC214289
0.7807 Intermediate Similarity NPC181969
0.7807 Intermediate Similarity NPC44270
0.7807 Intermediate Similarity NPC311595
0.7807 Intermediate Similarity NPC24474
0.7798 Intermediate Similarity NPC137685
0.7797 Intermediate Similarity NPC194519
0.7797 Intermediate Similarity NPC87113
0.7788 Intermediate Similarity NPC259638
0.7788 Intermediate Similarity NPC293619
0.7778 Intermediate Similarity NPC192810
0.7759 Intermediate Similarity NPC470804
0.7759 Intermediate Similarity NPC70752
0.7748 Intermediate Similarity NPC301735
0.7739 Intermediate Similarity NPC2058
0.7739 Intermediate Similarity NPC35071
0.7739 Intermediate Similarity NPC177475
0.7739 Intermediate Similarity NPC148615
0.7739 Intermediate Similarity NPC229401
0.7736 Intermediate Similarity NPC38079
0.7736 Intermediate Similarity NPC108875
0.7731 Intermediate Similarity NPC58607
0.7731 Intermediate Similarity NPC178284
0.7731 Intermediate Similarity NPC191037
0.7719 Intermediate Similarity NPC470626
0.7719 Intermediate Similarity NPC70744
0.7719 Intermediate Similarity NPC272471
0.7719 Intermediate Similarity NPC107588
0.7719 Intermediate Similarity NPC104124
0.7719 Intermediate Similarity NPC164706
0.7719 Intermediate Similarity NPC137537
0.7714 Intermediate Similarity NPC12714
0.7714 Intermediate Similarity NPC310905
0.7712 Intermediate Similarity NPC293701
0.7712 Intermediate Similarity NPC48990
0.7712 Intermediate Similarity NPC114901
0.7699 Intermediate Similarity NPC154256
0.7699 Intermediate Similarity NPC290470
0.7699 Intermediate Similarity NPC193067
0.7692 Intermediate Similarity NPC209567
0.7692 Intermediate Similarity NPC152722
0.7672 Intermediate Similarity NPC196371
0.7672 Intermediate Similarity NPC207613
0.7672 Intermediate Similarity NPC307253
0.7672 Intermediate Similarity NPC205213
0.7672 Intermediate Similarity NPC205850
0.7672 Intermediate Similarity NPC47769
0.7672 Intermediate Similarity NPC226737
0.7672 Intermediate Similarity NPC299939
0.7672 Intermediate Similarity NPC153580
0.7667 Intermediate Similarity NPC118787
0.7667 Intermediate Similarity NPC111247
0.7667 Intermediate Similarity NPC163332
0.7667 Intermediate Similarity NPC292056
0.7667 Intermediate Similarity NPC41706
0.7667 Intermediate Similarity NPC37074
0.7667 Intermediate Similarity NPC183181
0.7667 Intermediate Similarity NPC147821
0.7667 Intermediate Similarity NPC319625
0.7664 Intermediate Similarity NPC470393
0.7652 Intermediate Similarity NPC281298
0.7652 Intermediate Similarity NPC37858
0.7652 Intermediate Similarity NPC310338
0.7652 Intermediate Similarity NPC299406
0.7652 Intermediate Similarity NPC20674
0.7636 Intermediate Similarity NPC247871
0.7627 Intermediate Similarity NPC31344
0.7627 Intermediate Similarity NPC317769
0.7607 Intermediate Similarity NPC470212
0.7607 Intermediate Similarity NPC54872
0.7607 Intermediate Similarity NPC473853
0.7607 Intermediate Similarity NPC173511
0.7607 Intermediate Similarity NPC476343
0.7607 Intermediate Similarity NPC262156
0.7607 Intermediate Similarity NPC88733
0.7607 Intermediate Similarity NPC113865
0.7607 Intermediate Similarity NPC145780
0.7607 Intermediate Similarity NPC312675
0.7607 Intermediate Similarity NPC324571
0.7607 Intermediate Similarity NPC184651
0.7607 Intermediate Similarity NPC343720
0.7603 Intermediate Similarity NPC72529
0.7603 Intermediate Similarity NPC19694
0.7586 Intermediate Similarity NPC117780
0.7586 Intermediate Similarity NPC165133
0.7586 Intermediate Similarity NPC227217
0.7586 Intermediate Similarity NPC10932
0.7586 Intermediate Similarity NPC242885
0.7586 Intermediate Similarity NPC232316
0.7586 Intermediate Similarity NPC41232
0.7586 Intermediate Similarity NPC232084
0.7586 Intermediate Similarity NPC63317
0.7586 Intermediate Similarity NPC56214
0.7586 Intermediate Similarity NPC95614
0.7586 Intermediate Similarity NPC247364
0.7586 Intermediate Similarity NPC61516
0.7583 Intermediate Similarity NPC17837
0.7583 Intermediate Similarity NPC469622
0.7583 Intermediate Similarity NPC189589
0.7583 Intermediate Similarity NPC298845
0.7583 Intermediate Similarity NPC304630
0.7576 Intermediate Similarity NPC280254
0.757 Intermediate Similarity NPC292792
0.7568 Intermediate Similarity NPC245552
0.7568 Intermediate Similarity NPC266932
0.7565 Intermediate Similarity NPC124916
0.7563 Intermediate Similarity NPC109822
0.7563 Intermediate Similarity NPC246704
0.7563 Intermediate Similarity NPC94276
0.7563 Intermediate Similarity NPC228972
0.7563 Intermediate Similarity NPC60517
0.7563 Intermediate Similarity NPC122792
0.7563 Intermediate Similarity NPC20443
0.7563 Intermediate Similarity NPC146886
0.7542 Intermediate Similarity NPC159866
0.7542 Intermediate Similarity NPC295879
0.7542 Intermediate Similarity NPC126216
0.7542 Intermediate Similarity NPC105147
0.7542 Intermediate Similarity NPC175520
0.7542 Intermediate Similarity NPC228875
0.7542 Intermediate Similarity NPC97157
0.7542 Intermediate Similarity NPC64130
0.7542 Intermediate Similarity NPC85488
0.7542 Intermediate Similarity NPC25134
0.7542 Intermediate Similarity NPC71090
0.7541 Intermediate Similarity NPC5851
0.7541 Intermediate Similarity NPC241354
0.7541 Intermediate Similarity NPC86030
0.7524 Intermediate Similarity NPC100870
0.7524 Intermediate Similarity NPC131587
0.7523 Intermediate Similarity NPC251306
0.7521 Intermediate Similarity NPC109083
0.7521 Intermediate Similarity NPC224814
0.7521 Intermediate Similarity NPC276195
0.7521 Intermediate Similarity NPC189844
0.7521 Intermediate Similarity NPC269843
0.7521 Intermediate Similarity NPC158949
0.7521 Intermediate Similarity NPC210355
0.7521 Intermediate Similarity NPC60962
0.7521 Intermediate Similarity NPC199023
0.7521 Intermediate Similarity NPC14007
0.75 Intermediate Similarity NPC3221

  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 NPC314803 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
0.9355 High Similarity NPD9296 Approved
0.9175 High Similarity NPD291 Approved
0.9032 High Similarity NPD9365 Approved
0.8381 Intermediate Similarity NPD556 Approved
0.8229 Intermediate Similarity NPD9295 Approved
0.8224 Intermediate Similarity NPD228 Approved
0.8077 Intermediate Similarity NPD9501 Approved
0.8019 Intermediate Similarity NPD9552 Approved
0.8019 Intermediate Similarity NPD290 Approved
0.7925 Intermediate Similarity NPD968 Approved
0.7838 Intermediate Similarity NPD9299 Approved
0.7778 Intermediate Similarity NPD2684 Approved
0.7672 Intermediate Similarity NPD915 Approved
0.7652 Intermediate Similarity NPD1797 Approved
0.7652 Intermediate Similarity NPD1798 Approved
0.7576 Intermediate Similarity NPD9094 Approved
0.75 Intermediate Similarity NPD7843 Approved
0.7391 Intermediate Similarity NPD9087 Approved
0.735 Intermediate Similarity NPD1357 Approved
0.7333 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7328 Intermediate Similarity NPD1103 Approved
0.7328 Intermediate Similarity NPD1102 Approved
0.7328 Intermediate Similarity NPD1408 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD191 Approved
0.7304 Intermediate Similarity NPD7157 Approved
0.7265 Intermediate Similarity NPD7534 Approved
0.7265 Intermediate Similarity NPD7533 Approved
0.7263 Intermediate Similarity NPD9088 Approved
0.7236 Intermediate Similarity NPD9494 Approved
0.7222 Intermediate Similarity NPD1613 Approved
0.7222 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD821 Approved
0.7177 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7167 Intermediate Similarity NPD1091 Approved
0.712 Intermediate Similarity NPD3027 Phase 3
0.7119 Intermediate Similarity NPD1548 Phase 1
0.7097 Intermediate Similarity NPD2250 Discontinued
0.7097 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7087 Intermediate Similarity NPD1558 Phase 1
0.7083 Intermediate Similarity NPD155 Clinical (unspecified phase)
0.7054 Intermediate Similarity NPD1358 Approved
0.7043 Intermediate Similarity NPD769 Approved
0.7009 Intermediate Similarity NPD6671 Approved
0.7 Intermediate Similarity NPD6516 Phase 2
0.7 Intermediate Similarity NPD5846 Approved
0.6983 Remote Similarity NPD5283 Phase 1
0.697 Remote Similarity NPD9089 Approved
0.6929 Remote Similarity NPD3144 Approved
0.6929 Remote Similarity NPD3145 Approved
0.6903 Remote Similarity NPD9624 Approved
0.6903 Remote Similarity NPD5373 Approved
0.6903 Remote Similarity NPD5374 Approved
0.6885 Remote Similarity NPD1610 Phase 2
0.688 Remote Similarity NPD5647 Approved
0.6875 Remote Similarity NPD2674 Phase 3
0.687 Remote Similarity NPD2673 Approved
0.687 Remote Similarity NPD2671 Approved
0.6869 Remote Similarity NPD9093 Approved
0.6822 Remote Similarity NPD3620 Phase 2
0.6822 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6814 Remote Similarity NPD3134 Approved
0.68 Remote Similarity NPD9549 Phase 2
0.68 Remote Similarity NPD3827 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6582 Phase 2
0.6774 Remote Similarity NPD6583 Phase 3
0.6765 Remote Similarity NPD111 Approved
0.675 Remote Similarity NPD5536 Phase 2
0.675 Remote Similarity NPD254 Approved
0.6744 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6726 Remote Similarity NPD9697 Approved
0.6721 Remote Similarity NPD1778 Approved
0.6695 Remote Similarity NPD1241 Discontinued
0.6694 Remote Similarity NPD1894 Discontinued
0.6694 Remote Similarity NPD2235 Phase 2
0.6694 Remote Similarity NPD2231 Phase 2
0.6692 Remote Similarity NPD4060 Phase 1
0.6667 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1794 Approved
0.6667 Remote Similarity NPD3496 Discontinued
0.6667 Remote Similarity NPD1820 Approved
0.6667 Remote Similarity NPD1819 Approved
0.6667 Remote Similarity NPD1817 Approved
0.6667 Remote Similarity NPD1818 Approved
0.6641 Remote Similarity NPD3537 Clinical (unspecified phase)
0.6641 Remote Similarity NPD447 Suspended
0.6641 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6638 Remote Similarity NPD3022 Approved
0.6638 Remote Similarity NPD3021 Approved
0.6614 Remote Similarity NPD6584 Phase 3
0.6613 Remote Similarity NPD776 Approved
0.6613 Remote Similarity NPD3705 Approved
0.6613 Remote Similarity NPD422 Phase 1
0.6613 Remote Similarity NPD1535 Discovery
0.6612 Remote Similarity NPD9092 Discovery
0.6602 Remote Similarity NPD9073 Approved
0.6591 Remote Similarity NPD2223 Approved
0.6591 Remote Similarity NPD2224 Approved
0.6567 Remote Similarity NPD2161 Phase 2
0.6562 Remote Similarity NPD5266 Clinical (unspecified phase)
0.6562 Remote Similarity NPD2861 Phase 2
0.656 Remote Similarity NPD1481 Phase 2
0.6557 Remote Similarity NPD1182 Approved
0.6538 Remote Similarity NPD6798 Discontinued
0.6538 Remote Similarity NPD1048 Approved
0.6535 Remote Similarity NPD987 Approved
0.6535 Remote Similarity NPD2082 Clinical (unspecified phase)
0.6525 Remote Similarity NPD1653 Approved
0.6514 Remote Similarity NPD2934 Approved
0.6514 Remote Similarity NPD2933 Approved
0.6512 Remote Similarity NPD4908 Phase 1
0.6508 Remote Similarity NPD2983 Phase 2
0.6508 Remote Similarity NPD3685 Discontinued
0.6508 Remote Similarity NPD2982 Phase 2
0.6489 Remote Similarity NPD481 Phase 3
0.6489 Remote Similarity NPD3530 Approved
0.6489 Remote Similarity NPD4062 Phase 3
0.6489 Remote Similarity NPD6233 Phase 2
0.6489 Remote Similarity NPD1423 Approved
0.6489 Remote Similarity NPD3532 Approved
0.6489 Remote Similarity NPD3531 Approved
0.6479 Remote Similarity NPD3111 Phase 1
0.6471 Remote Similarity NPD5535 Approved
0.6471 Remote Similarity NPD7153 Discontinued
0.6471 Remote Similarity NPD9377 Approved
0.6471 Remote Similarity NPD9379 Approved
0.6466 Remote Similarity NPD6653 Approved
0.6462 Remote Similarity NPD3165 Approved
0.6462 Remote Similarity NPD3179 Approved
0.6462 Remote Similarity NPD3180 Approved
0.6462 Remote Similarity NPD3166 Approved
0.6462 Remote Similarity NPD3167 Approved
0.6462 Remote Similarity NPD3164 Approved
0.6457 Remote Similarity NPD8651 Approved
0.6455 Remote Similarity NPD2860 Approved
0.6455 Remote Similarity NPD2859 Approved
0.6446 Remote Similarity NPD2557 Approved
0.6439 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6429 Remote Similarity NPD2981 Phase 2
0.6429 Remote Similarity NPD9717 Approved
0.6423 Remote Similarity NPD4162 Approved
0.6417 Remote Similarity NPD592 Approved
0.6417 Remote Similarity NPD594 Approved
0.6412 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6406 Remote Similarity NPD1203 Approved
0.6406 Remote Similarity NPD6362 Approved
0.6397 Remote Similarity NPD1375 Discontinued
0.6393 Remote Similarity NPD3596 Phase 2
0.6391 Remote Similarity NPD4340 Discontinued
0.6391 Remote Similarity NPD6355 Discontinued
0.6378 Remote Similarity NPD4749 Approved
0.6377 Remote Similarity NPD6331 Phase 2
0.6377 Remote Similarity NPD4110 Phase 3
0.6377 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6371 Remote Similarity NPD5585 Approved
0.6371 Remote Similarity NPD6382 Discontinued
0.6364 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6364 Remote Similarity NPD3162 Approved
0.6364 Remote Similarity NPD3163 Approved
0.6357 Remote Similarity NPD558 Phase 2
0.6357 Remote Similarity NPD3691 Phase 2
0.6357 Remote Similarity NPD3690 Phase 2
0.6356 Remote Similarity NPD5451 Approved
0.6345 Remote Similarity NPD1934 Approved
0.6336 Remote Similarity NPD7095 Approved
0.6328 Remote Similarity NPD2922 Phase 1
0.6328 Remote Similarity NPD3225 Approved
0.6324 Remote Similarity NPD5712 Approved
0.632 Remote Similarity NPD9384 Approved
0.632 Remote Similarity NPD9381 Approved
0.6316 Remote Similarity NPD3597 Clinical (unspecified phase)
0.6312 Remote Similarity NPD4123 Phase 3
0.6308 Remote Similarity NPD3018 Phase 2
0.6308 Remote Similarity NPD454 Approved
0.6308 Remote Similarity NPD1712 Approved
0.6308 Remote Similarity NPD4993 Discontinued
0.6306 Remote Similarity NPD844 Approved
0.6304 Remote Similarity NPD3060 Approved
0.6303 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6299 Remote Similarity NPD1608 Approved
0.6299 Remote Similarity NPD1840 Phase 2
0.6296 Remote Similarity NPD4537 Clinical (unspecified phase)
0.6296 Remote Similarity NPD4538 Approved
0.6296 Remote Similarity NPD4536 Approved
0.629 Remote Similarity NPD9545 Approved
0.629 Remote Similarity NPD6581 Approved
0.629 Remote Similarity NPD6580 Approved
0.6288 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6288 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6283 Remote Similarity NPD3020 Approved
0.6279 Remote Similarity NPD2797 Approved
0.6273 Remote Similarity NPD845 Approved
0.6269 Remote Similarity NPD5735 Approved
0.6269 Remote Similarity NPD1933 Approved
0.626 Remote Similarity NPD682 Discontinued
0.625 Remote Similarity NPD5588 Approved
0.625 Remote Similarity NPD2164 Clinical (unspecified phase)
0.625 Remote Similarity NPD6029 Clinical (unspecified phase)
0.625 Remote Similarity NPD5960 Phase 3
0.625 Remote Similarity NPD288 Approved
0.625 Remote Similarity NPD3600 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