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: NPC105899

*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
NPT980 Individual Protein Apoptosis regulator Bcl-2 Homo sapiens Kd = 300000.0 nM PMID[538875]
NPT980 Individual Protein Apoptosis regulator Bcl-2 Homo sapiens Kd > 1000000.0 nM PMID[538875]

☑ 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 NPC105899 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
0.9505 High Similarity NPC318327
0.949 High Similarity NPC304873
0.9485 High Similarity NPC217621
0.9417 High Similarity NPC66208
0.9394 High Similarity NPC255676
0.9293 High Similarity NPC25458
0.9278 High Similarity NPC253423
0.9029 High Similarity NPC249811
0.899 High Similarity NPC229242
0.898 High Similarity NPC61944
0.8796 High Similarity NPC186933
0.866 High Similarity NPC62765
0.8641 High Similarity NPC329556
0.8636 High Similarity NPC158157
0.8586 High Similarity NPC261181
0.8544 High Similarity NPC284477
0.8447 Intermediate Similarity NPC282895
0.8426 Intermediate Similarity NPC474057
0.8381 Intermediate Similarity NPC249067
0.8364 Intermediate Similarity NPC196673
0.835 Intermediate Similarity NPC228435
0.835 Intermediate Similarity NPC203925
0.8317 Intermediate Similarity NPC172925
0.8288 Intermediate Similarity NPC476357
0.8283 Intermediate Similarity NPC86670
0.8283 Intermediate Similarity NPC70940
0.8283 Intermediate Similarity NPC274455
0.8269 Intermediate Similarity NPC70624
0.8269 Intermediate Similarity NPC42211
0.8247 Intermediate Similarity NPC318107
0.8241 Intermediate Similarity NPC85493
0.819 Intermediate Similarity NPC167323
0.819 Intermediate Similarity NPC269923
0.819 Intermediate Similarity NPC188895
0.8182 Intermediate Similarity NPC158282
0.8173 Intermediate Similarity NPC118343
0.8163 Intermediate Similarity NPC322387
0.8148 Intermediate Similarity NPC211439
0.8137 Intermediate Similarity NPC130398
0.8136 Intermediate Similarity NPC236189
0.8108 Intermediate Similarity NPC128368
0.8091 Intermediate Similarity NPC95126
0.8091 Intermediate Similarity NPC260818
0.8091 Intermediate Similarity NPC475002
0.8087 Intermediate Similarity NPC472708
0.8081 Intermediate Similarity NPC329064
0.807 Intermediate Similarity NPC228318
0.807 Intermediate Similarity NPC160199
0.8051 Intermediate Similarity NPC85511
0.802 Intermediate Similarity NPC110704
0.8018 Intermediate Similarity NPC321852
0.8018 Intermediate Similarity NPC79496
0.8 Intermediate Similarity NPC328694
0.7982 Intermediate Similarity NPC141523
0.7981 Intermediate Similarity NPC249912
0.7981 Intermediate Similarity NPC92754
0.7981 Intermediate Similarity NPC276775
0.7965 Intermediate Similarity NPC306740
0.7963 Intermediate Similarity NPC134120
0.7963 Intermediate Similarity NPC209632
0.7949 Intermediate Similarity NPC165197
0.7946 Intermediate Similarity NPC272524
0.7938 Intermediate Similarity NPC285773
0.7905 Intermediate Similarity NPC78701
0.7905 Intermediate Similarity NPC225060
0.7905 Intermediate Similarity NPC35448
0.7899 Intermediate Similarity NPC275145
0.7895 Intermediate Similarity NPC322197
0.789 Intermediate Similarity NPC37914
0.7881 Intermediate Similarity NPC25168
0.7876 Intermediate Similarity NPC153053
0.7876 Intermediate Similarity NPC471721
0.787 Intermediate Similarity NPC31786
0.787 Intermediate Similarity NPC114594
0.787 Intermediate Similarity NPC329282
0.787 Intermediate Similarity NPC472221
0.787 Intermediate Similarity NPC472222
0.7857 Intermediate Similarity NPC186128
0.783 Intermediate Similarity NPC325497
0.783 Intermediate Similarity NPC146351
0.7818 Intermediate Similarity NPC34715
0.7815 Intermediate Similarity NPC297193
0.781 Intermediate Similarity NPC289201
0.7807 Intermediate Similarity NPC274839
0.7798 Intermediate Similarity NPC269457
0.7798 Intermediate Similarity NPC172483
0.7797 Intermediate Similarity NPC472981
0.7788 Intermediate Similarity NPC93287
0.7787 Intermediate Similarity NPC115797
0.7787 Intermediate Similarity NPC51448
0.7778 Intermediate Similarity NPC60679
0.7778 Intermediate Similarity NPC247976
0.7778 Intermediate Similarity NPC274443
0.7778 Intermediate Similarity NPC291426
0.7768 Intermediate Similarity NPC476003
0.7768 Intermediate Similarity NPC133308
0.7768 Intermediate Similarity NPC210089
0.7757 Intermediate Similarity NPC473325
0.7748 Intermediate Similarity NPC99846
0.7748 Intermediate Similarity NPC269023
0.7748 Intermediate Similarity NPC265407
0.7748 Intermediate Similarity NPC83628
0.7748 Intermediate Similarity NPC17525
0.7742 Intermediate Similarity NPC31539
0.7739 Intermediate Similarity NPC161304
0.7736 Intermediate Similarity NPC210529
0.7736 Intermediate Similarity NPC160548
0.7736 Intermediate Similarity NPC175852
0.7727 Intermediate Similarity NPC37622
0.7727 Intermediate Similarity NPC187913
0.7727 Intermediate Similarity NPC30594
0.7727 Intermediate Similarity NPC119271
0.7719 Intermediate Similarity NPC211421
0.7714 Intermediate Similarity NPC261947
0.7706 Intermediate Similarity NPC324786
0.77 Intermediate Similarity NPC474211
0.7686 Intermediate Similarity NPC164014
0.7686 Intermediate Similarity NPC117794
0.7686 Intermediate Similarity NPC295664
0.7686 Intermediate Similarity NPC142956
0.7685 Intermediate Similarity NPC244427
0.7685 Intermediate Similarity NPC45613
0.7685 Intermediate Similarity NPC222390
0.7679 Intermediate Similarity NPC95172
0.7677 Intermediate Similarity NPC168855
0.7672 Intermediate Similarity NPC212891
0.7667 Intermediate Similarity NPC283514
0.7667 Intermediate Similarity NPC244351
0.7667 Intermediate Similarity NPC472703
0.7667 Intermediate Similarity NPC68167
0.7658 Intermediate Similarity NPC56493
0.7658 Intermediate Similarity NPC226699
0.7658 Intermediate Similarity NPC156648
0.7652 Intermediate Similarity NPC474685
0.7652 Intermediate Similarity NPC221275
0.7652 Intermediate Similarity NPC81808
0.7652 Intermediate Similarity NPC93181
0.7647 Intermediate Similarity NPC216216
0.7642 Intermediate Similarity NPC270654
0.7629 Intermediate Similarity NPC127343
0.7624 Intermediate Similarity NPC69057
0.7623 Intermediate Similarity NPC472592
0.7623 Intermediate Similarity NPC470765
0.7623 Intermediate Similarity NPC275576
0.7615 Intermediate Similarity NPC301943
0.7615 Intermediate Similarity NPC89886
0.7615 Intermediate Similarity NPC474365
0.7615 Intermediate Similarity NPC160382
0.7611 Intermediate Similarity NPC116842
0.7611 Intermediate Similarity NPC474157
0.7611 Intermediate Similarity NPC167504
0.7607 Intermediate Similarity NPC125252
0.7603 Intermediate Similarity NPC472704
0.7603 Intermediate Similarity NPC228739
0.7603 Intermediate Similarity NPC318067
0.76 Intermediate Similarity NPC474354
0.7596 Intermediate Similarity NPC128645
0.7593 Intermediate Similarity NPC128248
0.7593 Intermediate Similarity NPC469481
0.7593 Intermediate Similarity NPC52472
0.7593 Intermediate Similarity NPC136810
0.7593 Intermediate Similarity NPC133809
0.7593 Intermediate Similarity NPC225079
0.7589 Intermediate Similarity NPC17417
0.7589 Intermediate Similarity NPC10251
0.7589 Intermediate Similarity NPC281604
0.7589 Intermediate Similarity NPC469636
0.7589 Intermediate Similarity NPC224584
0.7583 Intermediate Similarity NPC120545
0.7583 Intermediate Similarity NPC295034
0.7583 Intermediate Similarity NPC198336
0.7581 Intermediate Similarity NPC96024
0.7581 Intermediate Similarity NPC48248
0.7576 Intermediate Similarity NPC44830
0.7576 Intermediate Similarity NPC288903
0.7573 Intermediate Similarity NPC277277
0.757 Intermediate Similarity NPC329387
0.757 Intermediate Similarity NPC317280
0.7568 Intermediate Similarity NPC29989
0.7568 Intermediate Similarity NPC95178
0.7568 Intermediate Similarity NPC94751
0.7568 Intermediate Similarity NPC100767
0.7568 Intermediate Similarity NPC184658
0.7568 Intermediate Similarity NPC6984
0.7568 Intermediate Similarity NPC142326
0.7568 Intermediate Similarity NPC69332
0.7565 Intermediate Similarity NPC237366
0.7565 Intermediate Similarity NPC307651
0.7563 Intermediate Similarity NPC232958
0.7561 Intermediate Similarity NPC160499
0.7561 Intermediate Similarity NPC473220
0.7561 Intermediate Similarity NPC169913
0.7561 Intermediate Similarity NPC470753
0.7559 Intermediate Similarity NPC472591
0.7544 Intermediate Similarity NPC82899
0.7544 Intermediate Similarity NPC292834
0.7544 Intermediate Similarity NPC270699
0.7544 Intermediate Similarity NPC268388
0.7544 Intermediate Similarity NPC471188
0.7542 Intermediate Similarity NPC474890

  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 NPC105899 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
0.8972 High Similarity NPD5951 Approved
0.8763 High Similarity NPD1239 Approved
0.8725 High Similarity NPD1932 Approved
0.866 High Similarity NPD9258 Approved
0.866 High Similarity NPD9256 Approved
0.8641 High Similarity NPD1931 Clinical (unspecified phase)
0.8641 High Similarity NPD1930 Approved
0.8641 High Similarity NPD1929 Approved
0.8586 High Similarity NPD1202 Approved
0.8529 High Similarity NPD2066 Phase 3
0.8515 High Similarity NPD1566 Phase 3
0.8515 High Similarity NPD1564 Approved
0.8515 High Similarity NPD1565 Approved
0.8496 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.8411 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.8411 Intermediate Similarity NPD2329 Discontinued
0.8381 Intermediate Similarity NPD1237 Approved
0.8317 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.8283 Intermediate Similarity NPD1090 Approved
0.8283 Intermediate Similarity NPD1086 Approved
0.8283 Intermediate Similarity NPD1089 Approved
0.8247 Intermediate Similarity NPD9259 Approved
0.8247 Intermediate Similarity NPD9257 Approved
0.8218 Intermediate Similarity NPD1563 Approved
0.8182 Intermediate Similarity NPD800 Approved
0.8173 Intermediate Similarity NPD1238 Approved
0.8119 Intermediate Similarity NPD1088 Approved
0.8058 Intermediate Similarity NPD1989 Approved
0.8018 Intermediate Similarity NPD9508 Approved
0.798 Intermediate Similarity NPD1087 Approved
0.7961 Intermediate Similarity NPD1693 Approved
0.7951 Intermediate Similarity NPD7008 Discontinued
0.7938 Intermediate Similarity NPD9491 Approved
0.787 Intermediate Similarity NPD164 Approved
0.7805 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7769 Intermediate Similarity NPD1164 Approved
0.775 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7736 Intermediate Similarity NPD9495 Approved
0.7732 Intermediate Similarity NPD226 Approved
0.7706 Intermediate Similarity NPD5909 Discontinued
0.7692 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD6966 Discovery
0.7632 Intermediate Similarity NPD5277 Phase 2
0.7619 Intermediate Similarity NPD9260 Approved
0.7611 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7589 Intermediate Similarity NPD2182 Approved
0.7583 Intermediate Similarity NPD6287 Discontinued
0.7563 Intermediate Similarity NPD1362 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD1888 Phase 1
0.7526 Intermediate Similarity NPD9490 Approved
0.7522 Intermediate Similarity NPD1317 Discontinued
0.75 Intermediate Similarity NPD9263 Approved
0.75 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD2629 Approved
0.75 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9267 Approved
0.75 Intermediate Similarity NPD9264 Approved
0.7438 Intermediate Similarity NPD1201 Approved
0.7434 Intermediate Similarity NPD74 Approved
0.7434 Intermediate Similarity NPD9266 Approved
0.7423 Intermediate Similarity NPD227 Approved
0.7423 Intermediate Similarity NPD225 Approved
0.7417 Intermediate Similarity NPD2345 Approved
0.7398 Intermediate Similarity NPD1283 Approved
0.7391 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7377 Intermediate Similarity NPD4878 Approved
0.7374 Intermediate Similarity NPD942 Approved
0.7373 Intermediate Similarity NPD9493 Approved
0.7364 Intermediate Similarity NPD3528 Clinical (unspecified phase)
0.7339 Intermediate Similarity NPD1470 Approved
0.7333 Intermediate Similarity NPD4102 Approved
0.7333 Intermediate Similarity NPD1245 Approved
0.7333 Intermediate Similarity NPD4105 Approved
0.7328 Intermediate Similarity NPD5406 Approved
0.7328 Intermediate Similarity NPD5408 Approved
0.7328 Intermediate Similarity NPD5405 Approved
0.7328 Intermediate Similarity NPD5404 Approved
0.7323 Intermediate Similarity NPD3764 Approved
0.7308 Intermediate Similarity NPD5346 Phase 2
0.7308 Intermediate Similarity NPD5347 Phase 2
0.7304 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD4793 Discontinued
0.728 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1616 Discontinued
0.7252 Intermediate Similarity NPD4308 Phase 3
0.725 Intermediate Similarity NPD9545 Approved
0.7239 Intermediate Similarity NPD7003 Approved
0.7228 Intermediate Similarity NPD3971 Phase 1
0.7227 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7213 Intermediate Similarity NPD1889 Phase 1
0.7213 Intermediate Similarity NPD4136 Approved
0.7213 Intermediate Similarity NPD4106 Approved
0.7213 Intermediate Similarity NPD4135 Approved
0.7203 Intermediate Similarity NPD1246 Approved
0.7177 Intermediate Similarity NPD5159 Phase 2
0.7177 Intermediate Similarity NPD5158 Clinical (unspecified phase)
0.7177 Intermediate Similarity NPD5157 Phase 1
0.7154 Intermediate Similarity NPD1281 Approved
0.7143 Intermediate Similarity NPD9261 Approved
0.7143 Intermediate Similarity NPD2798 Approved
0.7143 Intermediate Similarity NPD2346 Discontinued
0.7143 Intermediate Similarity NPD6647 Phase 2
0.7143 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD5305 Approved
0.7131 Intermediate Similarity NPD1104 Approved
0.7131 Intermediate Similarity NPD5306 Approved
0.7119 Intermediate Similarity NPD1280 Clinical (unspecified phase)
0.7115 Intermediate Similarity NPD650 Approved
0.7113 Intermediate Similarity NPD9716 Approved
0.7111 Intermediate Similarity NPD4628 Phase 3
0.7097 Intermediate Similarity NPD1608 Approved
0.7097 Intermediate Similarity NPD3972 Approved
0.7064 Intermediate Similarity NPD5206 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD2797 Approved
0.7063 Intermediate Similarity NPD1203 Approved
0.7059 Intermediate Similarity NPD9281 Approved
0.7054 Intermediate Similarity NPD2313 Discontinued
0.7049 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD3020 Approved
0.7025 Intermediate Similarity NPD7610 Discontinued
0.7018 Intermediate Similarity NPD5048 Discontinued
0.7016 Intermediate Similarity NPD4806 Approved
0.7016 Intermediate Similarity NPD4807 Approved
0.7015 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7015 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD7609 Phase 3
0.7008 Intermediate Similarity NPD4980 Approved
0.7 Intermediate Similarity NPD7714 Approved
0.7 Intermediate Similarity NPD4198 Discontinued
0.7 Intermediate Similarity NPD3495 Discontinued
0.7 Intermediate Similarity NPD7715 Approved
0.6992 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6992 Remote Similarity NPD2799 Discontinued
0.6972 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6972 Remote Similarity NPD6049 Phase 2
0.6967 Remote Similarity NPD7009 Phase 2
0.696 Remote Similarity NPD9717 Approved
0.6947 Remote Similarity NPD4307 Phase 2
0.6944 Remote Similarity NPD7631 Approved
0.6944 Remote Similarity NPD1508 Approved
0.694 Remote Similarity NPD2935 Discontinued
0.6931 Remote Similarity NPD1507 Clinical (unspecified phase)
0.6923 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6916 Remote Similarity NPD3672 Approved
0.6916 Remote Similarity NPD3673 Approved
0.6911 Remote Similarity NPD1855 Clinical (unspecified phase)
0.6909 Remote Similarity NPD2859 Approved
0.6909 Remote Similarity NPD2860 Approved
0.6866 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6864 Remote Similarity NPD3642 Approved
0.6864 Remote Similarity NPD3643 Approved
0.6864 Remote Similarity NPD3644 Approved
0.686 Remote Similarity NPD255 Approved
0.686 Remote Similarity NPD256 Approved
0.6855 Remote Similarity NPD2932 Approved
0.6855 Remote Similarity NPD17 Approved
0.6855 Remote Similarity NPD3019 Approved
0.685 Remote Similarity NPD1574 Approved
0.685 Remote Similarity NPD1876 Approved
0.6847 Remote Similarity NPD288 Approved
0.6842 Remote Similarity NPD1607 Approved
0.6842 Remote Similarity NPD6817 Clinical (unspecified phase)
0.6822 Remote Similarity NPD5204 Approved
0.6818 Remote Similarity NPD2933 Approved
0.6818 Remote Similarity NPD2934 Approved
0.6815 Remote Similarity NPD1551 Phase 2
0.68 Remote Similarity NPD9294 Approved
0.68 Remote Similarity NPD4879 Approved
0.6794 Remote Similarity NPD5422 Clinical (unspecified phase)
0.6794 Remote Similarity NPD3268 Approved
0.6794 Remote Similarity NPD411 Approved
0.6786 Remote Similarity NPD253 Approved
0.6774 Remote Similarity NPD1651 Approved
0.6769 Remote Similarity NPD4620 Approved
0.6769 Remote Similarity NPD5202 Clinical (unspecified phase)
0.6769 Remote Similarity NPD5201 Approved
0.6769 Remote Similarity NPD4617 Approved
0.6769 Remote Similarity NPD5203 Approved
0.6765 Remote Similarity NPD2344 Approved
0.6757 Remote Similarity NPD1843 Approved
0.6757 Remote Similarity NPD844 Approved
0.6752 Remote Similarity NPD2342 Discontinued
0.675 Remote Similarity NPD7635 Approved
0.675 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6746 Remote Similarity NPD518 Clinical (unspecified phase)
0.6739 Remote Similarity NPD3750 Approved
0.672 Remote Similarity NPD9272 Approved
0.6713 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6713 Remote Similarity NPD3226 Approved
0.6713 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6713 Remote Similarity NPD5086 Approved
0.6713 Remote Similarity NPD7458 Discontinued
0.6696 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6694 Remote Similarity NPD1894 Discontinued
0.6693 Remote Similarity NPD1481 Phase 2
0.6692 Remote Similarity NPD4453 Approved
0.6692 Remote Similarity NPD943 Approved
0.6692 Remote Similarity NPD4445 Approved
0.6692 Remote Similarity NPD4452 Approved
0.6692 Remote Similarity NPD1240 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