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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC169716

*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 IC50 = 20.0 nM PMID[469300]

☑ 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 NPC169716 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
0.9509 High Similarity NPC207620
0.7842 Intermediate Similarity NPC315499
0.7563 Intermediate Similarity NPC100734
0.7563 Intermediate Similarity NPC88923
0.7563 Intermediate Similarity NPC315634
0.7529 Intermediate Similarity NPC194740
0.7518 Intermediate Similarity NPC101312
0.7509 Intermediate Similarity NPC284685
0.7419 Intermediate Similarity NPC89549
0.7419 Intermediate Similarity NPC191489
0.7418 Intermediate Similarity NPC67401
0.7331 Intermediate Similarity NPC274640
0.7305 Intermediate Similarity NPC209981
0.7292 Intermediate Similarity NPC473188
0.7285 Intermediate Similarity NPC314222
0.7285 Intermediate Similarity NPC196449
0.7276 Intermediate Similarity NPC303374
0.7269 Intermediate Similarity NPC184680
0.7269 Intermediate Similarity NPC15801
0.7245 Intermediate Similarity NPC51388
0.7243 Intermediate Similarity NPC470785
0.7216 Intermediate Similarity NPC41501
0.7213 Intermediate Similarity NPC473639
0.7208 Intermediate Similarity NPC144452
0.7208 Intermediate Similarity NPC282346
0.7194 Intermediate Similarity NPC165964
0.719 Intermediate Similarity NPC475844
0.7189 Intermediate Similarity NPC53534
0.7186 Intermediate Similarity NPC303658
0.7179 Intermediate Similarity NPC470784
0.7179 Intermediate Similarity NPC244543
0.7168 Intermediate Similarity NPC470042
0.7158 Intermediate Similarity NPC173250
0.7158 Intermediate Similarity NPC132385
0.7154 Intermediate Similarity NPC179287
0.7138 Intermediate Similarity NPC160100
0.7127 Intermediate Similarity NPC148889
0.7109 Intermediate Similarity NPC260909
0.7107 Intermediate Similarity NPC181081
0.7098 Intermediate Similarity NPC152620
0.7097 Intermediate Similarity NPC91868
0.7097 Intermediate Similarity NPC63971
0.7088 Intermediate Similarity NPC215837
0.7086 Intermediate Similarity NPC58209
0.7077 Intermediate Similarity NPC129897
0.7071 Intermediate Similarity NPC203373
0.7067 Intermediate Similarity NPC478083
0.7057 Intermediate Similarity NPC184408
0.7033 Intermediate Similarity NPC323198
0.7031 Intermediate Similarity NPC237901
0.7031 Intermediate Similarity NPC195788
0.7026 Intermediate Similarity NPC9482
0.7022 Intermediate Similarity NPC474688
0.7022 Intermediate Similarity NPC474701
0.7014 Intermediate Similarity NPC208364
0.7011 Intermediate Similarity NPC325297
0.7007 Intermediate Similarity NPC34770
0.7007 Intermediate Similarity NPC120513
0.7004 Intermediate Similarity NPC225279
0.7004 Intermediate Similarity NPC174760
0.7 Intermediate Similarity NPC321428
0.6989 Remote Similarity NPC160898
0.6986 Remote Similarity NPC473800
0.6986 Remote Similarity NPC133609
0.6982 Remote Similarity NPC258048
0.6978 Remote Similarity NPC166712
0.6975 Remote Similarity NPC270515
0.6971 Remote Similarity NPC473182
0.6966 Remote Similarity NPC288987
0.6966 Remote Similarity NPC208084
0.6961 Remote Similarity NPC189079
0.696 Remote Similarity NPC260434
0.6957 Remote Similarity NPC6786
0.6957 Remote Similarity NPC473183
0.6955 Remote Similarity NPC305984
0.6953 Remote Similarity NPC188400
0.6945 Remote Similarity NPC182222
0.6945 Remote Similarity NPC39370
0.6944 Remote Similarity NPC230683
0.6943 Remote Similarity NPC118228
0.6941 Remote Similarity NPC116701
0.694 Remote Similarity NPC54066
0.6931 Remote Similarity NPC227824
0.6931 Remote Similarity NPC101350
0.6906 Remote Similarity NPC39500
0.6906 Remote Similarity NPC168922
0.6906 Remote Similarity NPC475816
0.6904 Remote Similarity NPC120239
0.6898 Remote Similarity NPC217176
0.6895 Remote Similarity NPC235685
0.6894 Remote Similarity NPC87413
0.6893 Remote Similarity NPC316224
0.6891 Remote Similarity NPC293151
0.6891 Remote Similarity NPC169402
0.6888 Remote Similarity NPC318068
0.6886 Remote Similarity NPC471762
0.6884 Remote Similarity NPC473184
0.6879 Remote Similarity NPC1608
0.6877 Remote Similarity NPC323969
0.6873 Remote Similarity NPC196718
0.6873 Remote Similarity NPC102593
0.6873 Remote Similarity NPC473186
0.6871 Remote Similarity NPC82472
0.6868 Remote Similarity NPC208522
0.6868 Remote Similarity NPC78609
0.6863 Remote Similarity NPC314633
0.6859 Remote Similarity NPC473187
0.6857 Remote Similarity NPC113455
0.6854 Remote Similarity NPC3207
0.685 Remote Similarity NPC257851
0.685 Remote Similarity NPC157931
0.6848 Remote Similarity NPC172222
0.6844 Remote Similarity NPC178858
0.6838 Remote Similarity NPC21638
0.6835 Remote Similarity NPC172355
0.6831 Remote Similarity NPC134637
0.683 Remote Similarity NPC146418
0.6821 Remote Similarity NPC49672
0.682 Remote Similarity NPC161801
0.6816 Remote Similarity NPC116238
0.6815 Remote Similarity NPC150239
0.6807 Remote Similarity NPC183537
0.6806 Remote Similarity NPC270918
0.6799 Remote Similarity NPC272549
0.6788 Remote Similarity NPC478078
0.6788 Remote Similarity NPC140296
0.6788 Remote Similarity NPC473185
0.6787 Remote Similarity NPC284888
0.6786 Remote Similarity NPC476258
0.6786 Remote Similarity NPC304837
0.678 Remote Similarity NPC39679
0.6778 Remote Similarity NPC74360
0.6773 Remote Similarity NPC15406
0.6772 Remote Similarity NPC26543
0.6765 Remote Similarity NPC280272
0.6764 Remote Similarity NPC66777
0.676 Remote Similarity NPC329982
0.6758 Remote Similarity NPC315467
0.6756 Remote Similarity NPC45048
0.6751 Remote Similarity NPC132329
0.6751 Remote Similarity NPC474192
0.6751 Remote Similarity NPC475720
0.675 Remote Similarity NPC131486
0.675 Remote Similarity NPC474183
0.6748 Remote Similarity NPC77878
0.6742 Remote Similarity NPC4687
0.6741 Remote Similarity NPC247803
0.6741 Remote Similarity NPC46561
0.6741 Remote Similarity NPC182853
0.674 Remote Similarity NPC122436
0.6729 Remote Similarity NPC152768
0.6729 Remote Similarity NPC148183
0.6729 Remote Similarity NPC322064
0.6728 Remote Similarity NPC280799
0.6727 Remote Similarity NPC323752
0.6725 Remote Similarity NPC107123
0.6724 Remote Similarity NPC216369
0.6722 Remote Similarity NPC279589
0.6719 Remote Similarity NPC470900
0.6718 Remote Similarity NPC199277
0.6718 Remote Similarity NPC135887
0.6715 Remote Similarity NPC97746
0.6715 Remote Similarity NPC122886
0.6715 Remote Similarity NPC14288
0.6714 Remote Similarity NPC291609
0.6714 Remote Similarity NPC240384
0.6713 Remote Similarity NPC472589
0.6705 Remote Similarity NPC300156
0.6704 Remote Similarity NPC294375
0.6704 Remote Similarity NPC187501
0.6703 Remote Similarity NPC311906
0.6703 Remote Similarity NPC253675
0.6702 Remote Similarity NPC218388
0.6701 Remote Similarity NPC185197
0.6691 Remote Similarity NPC200888
0.6691 Remote Similarity NPC276657
0.6691 Remote Similarity NPC49547
0.6691 Remote Similarity NPC54803
0.6691 Remote Similarity NPC319232
0.6691 Remote Similarity NPC321592
0.6691 Remote Similarity NPC24370
0.6679 Remote Similarity NPC223409
0.6679 Remote Similarity NPC205372
0.6679 Remote Similarity NPC322135
0.6679 Remote Similarity NPC154922
0.6679 Remote Similarity NPC469594
0.6678 Remote Similarity NPC124300
0.6667 Remote Similarity NPC76478
0.6667 Remote Similarity NPC72715
0.6667 Remote Similarity NPC124920
0.6667 Remote Similarity NPC60621
0.6667 Remote Similarity NPC34580
0.6667 Remote Similarity NPC118559
0.6667 Remote Similarity NPC310618
0.6667 Remote Similarity NPC473105
0.6667 Remote Similarity NPC304307
0.6667 Remote Similarity NPC261251
0.6667 Remote Similarity NPC118189
0.6655 Remote Similarity NPC231924
0.6654 Remote Similarity NPC473179

  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 NPC169716 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
0.8664 High Similarity NPD7690 Clinical (unspecified phase)
0.7959 Intermediate Similarity NPD8279 Clinical (unspecified phase)
0.7563 Intermediate Similarity NPD7803 Approved
0.7509 Intermediate Similarity NPD7955 Approved
0.7509 Intermediate Similarity NPD7956 Approved
0.7466 Intermediate Similarity NPD8349 Phase 1
0.7419 Intermediate Similarity NPD7708 Approved
0.7258 Intermediate Similarity NPD6745 Discontinued
0.7206 Intermediate Similarity NPD4368 Phase 2
0.7164 Intermediate Similarity NPD3259 Approved
0.7127 Intermediate Similarity NPD3263 Phase 3
0.7122 Intermediate Similarity NPD4885 Approved
0.7117 Intermediate Similarity NPD8463 Approved
0.7109 Intermediate Similarity NPD8459 Approved
0.7109 Intermediate Similarity NPD8460 Approved
0.7057 Intermediate Similarity NPD4926 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD6716 Phase 1
0.7031 Intermediate Similarity NPD8466 Approved
0.7031 Intermediate Similarity NPD8467 Approved
0.7031 Intermediate Similarity NPD8427 Approved
0.7031 Intermediate Similarity NPD8428 Approved
0.7031 Intermediate Similarity NPD8465 Approved
0.7031 Intermediate Similarity NPD8429 Approved
0.7022 Intermediate Similarity NPD1867 Approved
0.6982 Remote Similarity NPD8091 Phase 3
0.6979 Remote Similarity NPD6456 Discontinued
0.6971 Remote Similarity NPD4373 Phase 2
0.6966 Remote Similarity NPD3258 Approved
0.6955 Remote Similarity NPD5450 Discontinued
0.695 Remote Similarity NPD5482 Discontinued
0.6942 Remote Similarity NPD7417 Discontinued
0.6942 Remote Similarity NPD8363 Approved
0.6942 Remote Similarity NPD8364 Approved
0.6936 Remote Similarity NPD8426 Approved
0.6936 Remote Similarity NPD8425 Approved
0.6929 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4952 Phase 3
0.692 Remote Similarity NPD7853 Phase 2
0.692 Remote Similarity NPD3006 Discontinued
0.6904 Remote Similarity NPD5488 Discontinued
0.6894 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6889 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6869 Remote Similarity NPD7181 Phase 3
0.6866 Remote Similarity NPD5632 Approved
0.6857 Remote Similarity NPD6517 Phase 3
0.685 Remote Similarity NPD4328 Approved
0.6844 Remote Similarity NPD5658 Approved
0.6823 Remote Similarity NPD2951 Discontinued
0.6816 Remote Similarity NPD3257 Approved
0.6792 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6786 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6786 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6775 Remote Similarity NPD1505 Phase 2
0.6762 Remote Similarity NPD6790 Phase 1
0.6751 Remote Similarity NPD3746 Discontinued
0.6748 Remote Similarity NPD6503 Clinical (unspecified phase)
0.674 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6727 Remote Similarity NPD6625 Approved
0.6713 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6703 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6701 Remote Similarity NPD5532 Phase 2
0.6688 Remote Similarity NPD8489 Phase 1
0.6679 Remote Similarity NPD5479 Discontinued
0.6679 Remote Similarity NPD5866 Approved
0.6655 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6654 Remote Similarity NPD6974 Phase 3
0.6644 Remote Similarity NPD6773 Clinical (unspecified phase)
0.6644 Remote Similarity NPD6228 Discontinued
0.6642 Remote Similarity NPD6567 Clinical (unspecified phase)
0.663 Remote Similarity NPD5417 Clinical (unspecified phase)
0.662 Remote Similarity NPD1483 Discontinued
0.662 Remote Similarity NPD8102 Discontinued
0.6607 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6606 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6605 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6595 Remote Similarity NPD1466 Phase 3
0.6595 Remote Similarity NPD1467 Approved
0.6593 Remote Similarity NPD2899 Discontinued
0.6587 Remote Similarity NPD6530 Approved
0.6587 Remote Similarity NPD6531 Approved
0.6583 Remote Similarity NPD7710 Clinical (unspecified phase)
0.6582 Remote Similarity NPD2285 Clinical (unspecified phase)
0.658 Remote Similarity NPD4502 Phase 2
0.6572 Remote Similarity NPD8357 Approved
0.657 Remote Similarity NPD7603 Discontinued
0.6569 Remote Similarity NPD7180 Phase 3
0.6569 Remote Similarity NPD6242 Discontinued
0.6566 Remote Similarity NPD7924 Phase 2
0.6566 Remote Similarity NPD7925 Phase 2
0.6559 Remote Similarity NPD5022 Discontinued
0.6559 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6557 Remote Similarity NPD4429 Discontinued
0.6549 Remote Similarity NPD7886 Phase 2
0.6549 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6549 Remote Similarity NPD7885 Phase 2
0.6549 Remote Similarity NPD8016 Phase 3
0.6548 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6547 Remote Similarity NPD4845 Discontinued
0.6541 Remote Similarity NPD8255 Phase 2
0.654 Remote Similarity NPD3986 Discontinued
0.6536 Remote Similarity NPD6962 Phase 2
0.6536 Remote Similarity NPD7688 Phase 1
0.6534 Remote Similarity NPD3925 Approved
0.6519 Remote Similarity NPD5416 Discontinued
0.6505 Remote Similarity NPD8350 Clinical (unspecified phase)
0.6495 Remote Similarity NPD7859 Phase 2
0.6489 Remote Similarity NPD6494 Phase 2
0.6487 Remote Similarity NPD7994 Phase 2
0.6486 Remote Similarity NPD5506 Approved
0.6486 Remote Similarity NPD5507 Approved
0.6479 Remote Similarity NPD4846 Phase 2
0.6473 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6471 Remote Similarity NPD8358 Approved
0.6471 Remote Similarity NPD3243 Approved
0.6468 Remote Similarity NPD6376 Discontinued
0.646 Remote Similarity NPD5164 Discontinued
0.6448 Remote Similarity NPD4558 Phase 2
0.6447 Remote Similarity NPD5902 Approved
0.6447 Remote Similarity NPD5903 Approved
0.6447 Remote Similarity NPD3757 Clinical (unspecified phase)
0.6444 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6443 Remote Similarity NPD8284 Discontinued
0.6441 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6434 Remote Similarity NPD4561 Discontinued
0.6429 Remote Similarity NPD8244 Phase 2
0.6413 Remote Similarity NPD6770 Approved
0.641 Remote Similarity NPD7571 Clinical (unspecified phase)
0.6408 Remote Similarity NPD6964 Approved
0.6408 Remote Similarity NPD6963 Approved
0.6407 Remote Similarity NPD8461 Discontinued
0.6403 Remote Similarity NPD6209 Approved
0.6397 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6397 Remote Similarity NPD683 Approved
0.6396 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6396 Remote Similarity NPD7031 Phase 1
0.6396 Remote Similarity NPD5151 Clinical (unspecified phase)
0.6391 Remote Similarity NPD7689 Approved
0.6387 Remote Similarity NPD4897 Phase 2
0.6386 Remote Similarity NPD4454 Phase 2
0.6383 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6377 Remote Similarity NPD7395 Discontinued
0.6377 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5612 Discontinued
0.6364 Remote Similarity NPD5805 Approved
0.636 Remote Similarity NPD7284 Clinical (unspecified phase)
0.636 Remote Similarity NPD648 Clinical (unspecified phase)
0.6357 Remote Similarity NPD6247 Clinical (unspecified phase)
0.635 Remote Similarity NPD3945 Discontinued
0.6344 Remote Similarity NPD6995 Phase 1
0.6343 Remote Similarity NPD2779 Approved
0.6343 Remote Similarity NPD956 Clinical (unspecified phase)
0.6343 Remote Similarity NPD7071 Clinical (unspecified phase)
0.6341 Remote Similarity NPD4394 Clinical (unspecified phase)
0.634 Remote Similarity NPD5003 Discontinued
0.6337 Remote Similarity NPD7470 Discontinued
0.6337 Remote Similarity NPD5922 Phase 3
0.6332 Remote Similarity NPD7022 Phase 2
0.6331 Remote Similarity NPD5930 Phase 3
0.6331 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6327 Remote Similarity NPD5293 Phase 2
0.6316 Remote Similarity NPD1224 Phase 2
0.6316 Remote Similarity NPD1225 Phase 2
0.6316 Remote Similarity NPD6723 Discontinued
0.6314 Remote Similarity NPD8097 Phase 3
0.6314 Remote Similarity NPD8096 Phase 3
0.6301 Remote Similarity NPD3328 Phase 2
0.629 Remote Similarity NPD8046 Discontinued
0.6287 Remote Similarity NPD2916 Discontinued
0.6286 Remote Similarity NPD4049 Phase 2
0.6286 Remote Similarity NPD8356 Approved
0.6281 Remote Similarity NPD7796 Approved
0.6281 Remote Similarity NPD7797 Approved
0.628 Remote Similarity NPD7658 Phase 2
0.6273 Remote Similarity NPD3003 Approved
0.6273 Remote Similarity NPD3507 Phase 2
0.6272 Remote Similarity NPD5850 Phase 3
0.6272 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6268 Remote Similarity NPD5924 Discontinued
0.6259 Remote Similarity NPD3809 Discontinued
0.6259 Remote Similarity NPD7878 Phase 2
0.6258 Remote Similarity NPD7673 Phase 3
0.6254 Remote Similarity NPD3217 Phase 2
0.6254 Remote Similarity NPD8430 Approved
0.6245 Remote Similarity NPD8149 Discontinued
0.6245 Remote Similarity NPD8160 Phase 2
0.6242 Remote Similarity NPD5050 Approved
0.6237 Remote Similarity NPD5519 Discontinued
0.6236 Remote Similarity NPD4467 Phase 2
0.6236 Remote Similarity NPD4465 Phase 2
0.6231 Remote Similarity NPD2778 Approved
0.6231 Remote Similarity NPD2177 Approved
0.6231 Remote Similarity NPD2176 Approved
0.6231 Remote Similarity NPD2175 Phase 3
0.6228 Remote Similarity NPD1856 Discontinued
0.6224 Remote Similarity NPD1936 Clinical (unspecified phase)
0.6219 Remote Similarity NPD5640 Discontinued
0.6215 Remote Similarity NPD6558 Phase 1
0.6213 Remote Similarity NPD7174 Clinical (unspecified phase)
0.6212 Remote Similarity NPD8359 Phase 2
0.6209 Remote Similarity NPD7538 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