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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC153308

*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 Potency n.a. 27306 nM PubChem BioAssay data set

☑ 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 NPC153308 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
0.9756 High Similarity NPC164526
0.9419 High Similarity NPC103346
0.9398 High Similarity NPC252067
0.939 High Similarity NPC39600
0.939 High Similarity NPC197581
0.9286 High Similarity NPC307
0.9286 High Similarity NPC160339
0.9186 High Similarity NPC325709
0.9146 High Similarity NPC100039
0.8864 High Similarity NPC277277
0.8864 High Similarity NPC173413
0.8864 High Similarity NPC58872
0.8764 High Similarity NPC133461
0.869 High Similarity NPC145053
0.8667 High Similarity NPC155232
0.8667 High Similarity NPC153885
0.8636 High Similarity NPC157778
0.8571 High Similarity NPC157055
0.8571 High Similarity NPC238219
0.8571 High Similarity NPC289883
0.8554 High Similarity NPC137847
0.8554 High Similarity NPC76455
0.8537 High Similarity NPC78500
0.8523 High Similarity NPC43945
0.8478 Intermediate Similarity NPC260233
0.8471 Intermediate Similarity NPC73978
0.8462 Intermediate Similarity NPC323420
0.8434 Intermediate Similarity NPC329318
0.8434 Intermediate Similarity NPC298023
0.8427 Intermediate Similarity NPC267262
0.8387 Intermediate Similarity NPC185208
0.8387 Intermediate Similarity NPC219573
0.8372 Intermediate Similarity NPC230068
0.8353 Intermediate Similarity NPC190567
0.8352 Intermediate Similarity NPC284475
0.8352 Intermediate Similarity NPC125226
0.8333 Intermediate Similarity NPC418308
0.8333 Intermediate Similarity NPC36342
0.8333 Intermediate Similarity NPC285470
0.8333 Intermediate Similarity NPC2785
0.8298 Intermediate Similarity NPC239185
0.8293 Intermediate Similarity NPC208075
0.8261 Intermediate Similarity NPC1682
0.8261 Intermediate Similarity NPC59677
0.8261 Intermediate Similarity NPC188844
0.8242 Intermediate Similarity NPC19256
0.8235 Intermediate Similarity NPC300205
0.8214 Intermediate Similarity NPC245966
0.8211 Intermediate Similarity NPC134882
0.8211 Intermediate Similarity NPC75724
0.8211 Intermediate Similarity NPC49994
0.82 Intermediate Similarity NPC470252
0.8171 Intermediate Similarity NPC271437
0.814 Intermediate Similarity NPC285716
0.814 Intermediate Similarity NPC17408
0.814 Intermediate Similarity NPC164086
0.8111 Intermediate Similarity NPC69057
0.8105 Intermediate Similarity NPC265220
0.8085 Intermediate Similarity NPC472880
0.8068 Intermediate Similarity NPC215008
0.8049 Intermediate Similarity NPC326200
0.8046 Intermediate Similarity NPC12936
0.8046 Intermediate Similarity NPC273033
0.8041 Intermediate Similarity NPC109514
0.8041 Intermediate Similarity NPC476993
0.7935 Intermediate Similarity NPC113307
0.7931 Intermediate Similarity NPC71664
0.7907 Intermediate Similarity NPC103488
0.7879 Intermediate Similarity NPC247976
0.7865 Intermediate Similarity NPC273758
0.7865 Intermediate Similarity NPC149263
0.7857 Intermediate Similarity NPC472879
0.7857 Intermediate Similarity NPC473325
0.7805 Intermediate Similarity NPC169222
0.7805 Intermediate Similarity NPC16190
0.7805 Intermediate Similarity NPC235059
0.7742 Intermediate Similarity NPC298115
0.7738 Intermediate Similarity NPC285679
0.7723 Intermediate Similarity NPC474910
0.7723 Intermediate Similarity NPC172483
0.7692 Intermediate Similarity NPC265513
0.7647 Intermediate Similarity NPC100767
0.7647 Intermediate Similarity NPC83409
0.7647 Intermediate Similarity NPC185763
0.7619 Intermediate Similarity NPC74458
0.7573 Intermediate Similarity NPC112903
0.7561 Intermediate Similarity NPC6107
0.7547 Intermediate Similarity NPC470253
0.7528 Intermediate Similarity NPC95868
0.7525 Intermediate Similarity NPC274443
0.7524 Intermediate Similarity NPC167504
0.7473 Intermediate Similarity NPC324624
0.7453 Intermediate Similarity NPC280789
0.7451 Intermediate Similarity NPC329282
0.7439 Intermediate Similarity NPC113837
0.7439 Intermediate Similarity NPC289915
0.7426 Intermediate Similarity NPC222390
0.7426 Intermediate Similarity NPC188895
0.7426 Intermediate Similarity NPC244427
0.7416 Intermediate Similarity NPC139901
0.7416 Intermediate Similarity NPC151405
0.7407 Intermediate Similarity NPC215419
0.7407 Intermediate Similarity NPC217111
0.7404 Intermediate Similarity NPC203732
0.7391 Intermediate Similarity NPC267704
0.7383 Intermediate Similarity NPC13784
0.7381 Intermediate Similarity NPC98880
0.7374 Intermediate Similarity NPC226041
0.7358 Intermediate Similarity NPC210089
0.7358 Intermediate Similarity NPC474057
0.7358 Intermediate Similarity NPC137315
0.7353 Intermediate Similarity NPC475939
0.7353 Intermediate Similarity NPC474866
0.7353 Intermediate Similarity NPC471829
0.7353 Intermediate Similarity NPC472691
0.7333 Intermediate Similarity NPC318327
0.7327 Intermediate Similarity NPC112552
0.7315 Intermediate Similarity NPC326664
0.7315 Intermediate Similarity NPC196673
0.7315 Intermediate Similarity NPC67377
0.7308 Intermediate Similarity NPC37914
0.73 Intermediate Similarity NPC229242
0.7294 Intermediate Similarity NPC95289
0.7292 Intermediate Similarity NPC110420
0.7292 Intermediate Similarity NPC26224
0.7292 Intermediate Similarity NPC303967
0.7292 Intermediate Similarity NPC67585
0.729 Intermediate Similarity NPC66208
0.729 Intermediate Similarity NPC292834
0.7263 Intermediate Similarity NPC473345
0.7262 Intermediate Similarity NPC311343
0.7255 Intermediate Similarity NPC304873
0.7248 Intermediate Similarity NPC228936
0.7248 Intermediate Similarity NPC474095
0.7228 Intermediate Similarity NPC217621
0.7228 Intermediate Similarity NPC221825
0.7222 Intermediate Similarity NPC93287
0.7212 Intermediate Similarity NPC134120
0.7209 Intermediate Similarity NPC1008
0.7209 Intermediate Similarity NPC158028
0.7209 Intermediate Similarity NPC280135
0.7209 Intermediate Similarity NPC39799
0.7209 Intermediate Similarity NPC87099
0.7209 Intermediate Similarity NPC226999
0.7209 Intermediate Similarity NPC135433
0.7209 Intermediate Similarity NPC193578
0.7191 Intermediate Similarity NPC9796
0.7184 Intermediate Similarity NPC329556
0.7182 Intermediate Similarity NPC135730
0.717 Intermediate Similarity NPC265407
0.717 Intermediate Similarity NPC83628
0.717 Intermediate Similarity NPC192577
0.7157 Intermediate Similarity NPC70624
0.7156 Intermediate Similarity NPC471721
0.7156 Intermediate Similarity NPC241851
0.7143 Intermediate Similarity NPC472699
0.7143 Intermediate Similarity NPC472700
0.7143 Intermediate Similarity NPC119271
0.7143 Intermediate Similarity NPC318173
0.713 Intermediate Similarity NPC79496
0.713 Intermediate Similarity NPC186128
0.7128 Intermediate Similarity NPC294134
0.7126 Intermediate Similarity NPC54269
0.7115 Intermediate Similarity NPC31786
0.7113 Intermediate Similarity NPC86670
0.7113 Intermediate Similarity NPC70940
0.7113 Intermediate Similarity NPC274455
0.7097 Intermediate Similarity NPC288903
0.7091 Intermediate Similarity NPC470764
0.7091 Intermediate Similarity NPC186933
0.7087 Intermediate Similarity NPC25458
0.7083 Intermediate Similarity NPC329064
0.708 Intermediate Similarity NPC202015
0.7075 Intermediate Similarity NPC470391
0.7075 Intermediate Similarity NPC472683
0.7075 Intermediate Similarity NPC56493
0.7075 Intermediate Similarity NPC472696
0.7075 Intermediate Similarity NPC472695
0.7075 Intermediate Similarity NPC472701
0.7071 Intermediate Similarity NPC291070
0.7071 Intermediate Similarity NPC246757
0.7065 Intermediate Similarity NPC242628
0.7064 Intermediate Similarity NPC143768
0.7059 Intermediate Similarity NPC203925
0.7054 Intermediate Similarity NPC80605
0.7054 Intermediate Similarity NPC323440
0.7054 Intermediate Similarity NPC222968
0.7048 Intermediate Similarity NPC105899
0.7048 Intermediate Similarity NPC471186
0.7033 Intermediate Similarity NPC272260
0.703 Intermediate Similarity NPC249912
0.703 Intermediate Similarity NPC92754
0.703 Intermediate Similarity NPC253423
0.703 Intermediate Similarity NPC276775
0.703 Intermediate Similarity NPC156021
0.7027 Intermediate Similarity NPC62138
0.7019 Intermediate Similarity NPC60679
0.7019 Intermediate Similarity NPC89886
0.7019 Intermediate Similarity NPC255676
0.7009 Intermediate Similarity NPC10251

  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 NPC153308 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
0.8523 High Similarity NPD650 Approved
0.8352 Intermediate Similarity NPD7609 Phase 3
0.8298 Intermediate Similarity NPD3495 Discontinued
0.8261 Intermediate Similarity NPD7631 Approved
0.8046 Intermediate Similarity NPD942 Approved
0.7692 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.7684 Intermediate Similarity NPD1508 Approved
0.7528 Intermediate Similarity NPD1507 Clinical (unspecified phase)
0.7527 Intermediate Similarity NPD506 Clinical (unspecified phase)
0.7449 Intermediate Similarity NPD1843 Approved
0.734 Intermediate Similarity NPD1087 Approved
0.7184 Intermediate Similarity NPD1930 Approved
0.7184 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7184 Intermediate Similarity NPD1929 Approved
0.7115 Intermediate Similarity NPD164 Approved
0.7113 Intermediate Similarity NPD1090 Approved
0.7113 Intermediate Similarity NPD1089 Approved
0.7113 Intermediate Similarity NPD1086 Approved
0.71 Intermediate Similarity NPD1989 Approved
0.7091 Intermediate Similarity NPD5951 Approved
0.7087 Intermediate Similarity NPD2648 Phase 3
0.7087 Intermediate Similarity NPD2196 Discontinued
0.7087 Intermediate Similarity NPD2193 Phase 2
0.7087 Intermediate Similarity NPD1932 Approved
0.7059 Intermediate Similarity NPD2066 Phase 3
0.7037 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD800 Approved
0.7009 Intermediate Similarity NPD2182 Approved
0.7 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.697 Remote Similarity NPD1088 Approved
0.6939 Remote Similarity NPD3672 Approved
0.6939 Remote Similarity NPD3673 Approved
0.6923 Remote Similarity NPD813 Approved
0.6923 Remote Similarity NPD227 Approved
0.6923 Remote Similarity NPD225 Approved
0.69 Remote Similarity NPD1563 Approved
0.6887 Remote Similarity NPD2197 Approved
0.6887 Remote Similarity NPD1677 Discontinued
0.6887 Remote Similarity NPD2192 Approved
0.6875 Remote Similarity NPD9259 Approved
0.6875 Remote Similarity NPD9257 Approved
0.6869 Remote Similarity NPD1239 Approved
0.6863 Remote Similarity NPD1099 Approved
0.6863 Remote Similarity NPD1100 Approved
0.6852 Remote Similarity NPD2329 Discontinued
0.6852 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6848 Remote Similarity NPD9490 Approved
0.6832 Remote Similarity NPD6048 Clinical (unspecified phase)
0.6832 Remote Similarity NPD1693 Approved
0.6832 Remote Similarity NPD6049 Phase 2
0.6818 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6792 Remote Similarity NPD1237 Approved
0.6771 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6737 Remote Similarity NPD9491 Approved
0.6737 Remote Similarity NPD3971 Phase 1
0.6733 Remote Similarity NPD1202 Approved
0.6733 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6731 Remote Similarity NPD1238 Approved
0.6724 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6724 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6702 Remote Similarity NPD226 Approved
0.6699 Remote Similarity NPD1564 Approved
0.6699 Remote Similarity NPD1565 Approved
0.6699 Remote Similarity NPD1566 Phase 3
0.6667 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6636 Remote Similarity NPD1317 Discontinued
0.6609 Remote Similarity NPD7610 Discontinued
0.6604 Remote Similarity NPD2171 Approved
0.66 Remote Similarity NPD9258 Approved
0.66 Remote Similarity NPD9256 Approved
0.6593 Remote Similarity NPD9716 Approved
0.6581 Remote Similarity NPD5836 Discontinued
0.6552 Remote Similarity NPD7009 Phase 2
0.6542 Remote Similarity NPD3357 Discontinued
0.6505 Remote Similarity NPD4094 Approved
0.65 Remote Similarity NPD5347 Phase 2
0.65 Remote Similarity NPD182 Clinical (unspecified phase)
0.65 Remote Similarity NPD5346 Phase 2
0.6486 Remote Similarity NPD664 Approved
0.6481 Remote Similarity NPD2577 Clinical (unspecified phase)
0.6466 Remote Similarity NPD997 Clinical (unspecified phase)
0.6465 Remote Similarity NPD4793 Discontinued
0.646 Remote Similarity NPD6858 Approved
0.646 Remote Similarity NPD7094 Approved
0.6452 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6452 Remote Similarity NPD7008 Discontinued
0.6435 Remote Similarity NPD3317 Approved
0.6404 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6395 Remote Similarity NPD675 Discontinued
0.6381 Remote Similarity NPD4657 Approved
0.6381 Remote Similarity NPD4655 Approved
0.6348 Remote Similarity NPD2508 Discontinued
0.6346 Remote Similarity NPD9260 Approved
0.6321 Remote Similarity NPD466 Approved
0.6262 Remote Similarity NPD742 Approved
0.625 Remote Similarity NPD4879 Approved
0.6239 Remote Similarity NPD6647 Phase 2
0.6218 Remote Similarity NPD1245 Approved
0.619 Remote Similarity NPD2754 Discontinued
0.6182 Remote Similarity NPD5909 Discontinued
0.6168 Remote Similarity NPD9495 Approved
0.6167 Remote Similarity NPD2345 Approved
0.6148 Remote Similarity NPD3972 Approved
0.6147 Remote Similarity NPD4803 Discontinued
0.6147 Remote Similarity NPD6027 Approved
0.6147 Remote Similarity NPD6024 Approved
0.6139 Remote Similarity NPD1282 Approved
0.6121 Remote Similarity NPD7077 Approved
0.6121 Remote Similarity NPD7076 Approved
0.6098 Remote Similarity NPD3550 Clinical (unspecified phase)
0.6098 Remote Similarity NPD3547 Approved
0.6098 Remote Similarity NPD3549 Approved
0.6094 Remote Similarity NPD7961 Discontinued
0.6091 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6087 Remote Similarity NPD9508 Approved
0.6083 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6083 Remote Similarity NPD1651 Approved
0.6083 Remote Similarity NPD1217 Clinical (unspecified phase)
0.6068 Remote Similarity NPD851 Approved
0.6068 Remote Similarity NPD853 Approved
0.6068 Remote Similarity NPD1246 Approved
0.6068 Remote Similarity NPD4766 Approved
0.6066 Remote Similarity NPD6287 Discontinued
0.6066 Remote Similarity NPD1201 Approved
0.6066 Remote Similarity NPD1281 Approved
0.6066 Remote Similarity NPD518 Clinical (unspecified phase)
0.6058 Remote Similarity NPD1007 Discontinued
0.6055 Remote Similarity NPD3135 Clinical (unspecified phase)
0.6053 Remote Similarity NPD4234 Approved
0.6053 Remote Similarity NPD1752 Approved
0.6053 Remote Similarity NPD2067 Discontinued
0.6053 Remote Similarity NPD4233 Approved
0.6053 Remote Similarity NPD1756 Approved
0.605 Remote Similarity NPD6065 Approved
0.6048 Remote Similarity NPD6330 Clinical (unspecified phase)
0.6048 Remote Similarity NPD1482 Clinical (unspecified phase)
0.6048 Remote Similarity NPD1876 Approved
0.604 Remote Similarity NPD3099 Discontinued
0.6034 Remote Similarity NPD1279 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5926 Approved
0.6019 Remote Similarity NPD253 Approved
0.6016 Remote Similarity NPD4878 Approved
0.6 Remote Similarity NPD4544 Approved
0.6 Remote Similarity NPD3245 Phase 3
0.6 Remote Similarity NPD3244 Pre-registration
0.6 Remote Similarity NPD1470 Approved
0.5984 Remote Similarity NPD3836 Clinical (unspecified phase)
0.5983 Remote Similarity NPD1241 Discontinued
0.5983 Remote Similarity NPD6010 Discontinued
0.5982 Remote Similarity NPD1018 Approved
0.5982 Remote Similarity NPD1766 Approved
0.5982 Remote Similarity NPD1767 Approved
0.5982 Remote Similarity NPD1761 Approved
0.5982 Remote Similarity NPD1765 Approved
0.5982 Remote Similarity NPD1763 Approved
0.5966 Remote Similarity NPD405 Clinical (unspecified phase)
0.5963 Remote Similarity NPD7798 Approved
0.5955 Remote Similarity NPD173 Clinical (unspecified phase)
0.5952 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5946 Remote Similarity NPD9261 Approved
0.5943 Remote Similarity NPD1066 Discontinued
0.5932 Remote Similarity NPD1074 Approved
0.5932 Remote Similarity NPD1075 Approved
0.5932 Remote Similarity NPD690 Clinical (unspecified phase)
0.5932 Remote Similarity NPD1073 Approved
0.5922 Remote Similarity NPD1101 Approved
0.592 Remote Similarity NPD1283 Approved
0.592 Remote Similarity NPD2634 Clinical (unspecified phase)
0.5918 Remote Similarity NPD3979 Approved
0.5918 Remote Similarity NPD3903 Approved
0.5918 Remote Similarity NPD3904 Approved
0.5918 Remote Similarity NPD3981 Approved
0.5914 Remote Similarity NPD294 Approved
0.5914 Remote Similarity NPD292 Approved
0.5913 Remote Similarity NPD3646 Clinical (unspecified phase)
0.5909 Remote Similarity NPD4705 Clinical (unspecified phase)
0.5909 Remote Similarity NPD5630 Phase 1
0.5897 Remote Similarity NPD2607 Approved
0.5897 Remote Similarity NPD5277 Phase 2
0.5888 Remote Similarity NPD4814 Discontinued
0.5887 Remote Similarity NPD6637 Approved
0.5887 Remote Similarity NPD3355 Approved
0.5887 Remote Similarity NPD3356 Approved
0.5878 Remote Similarity NPD1410 Phase 1
0.5873 Remote Similarity NPD5653 Discontinued
0.587 Remote Similarity NPD1673 Approved
0.5868 Remote Similarity NPD9545 Approved
0.5865 Remote Similarity NPD689 Discontinued
0.5847 Remote Similarity NPD2650 Approved
0.5847 Remote Similarity NPD1280 Clinical (unspecified phase)
0.5847 Remote Similarity NPD2652 Approved
0.5846 Remote Similarity NPD1874 Clinical (unspecified phase)
0.5846 Remote Similarity NPD7713 Phase 3
0.5841 Remote Similarity NPD5048 Discontinued
0.584 Remote Similarity NPD5157 Phase 1
0.584 Remote Similarity NPD5159 Phase 2
0.584 Remote Similarity NPD5158 Clinical (unspecified phase)
0.5833 Remote Similarity NPD5206 Clinical (unspecified phase)
0.5833 Remote Similarity NPD9493 Approved
0.5833 Remote Similarity NPD3093 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