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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC314552

*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
NPT183 Individual Protein Arachidonate 5-lipoxygenase Rattus norvegicus IC50 = 2400.0 nM PMID[536116]

☑ 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 NPC314552 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
0.8404 Intermediate Similarity NPC202503
0.839 Intermediate Similarity NPC209769
0.8316 Intermediate Similarity NPC128751
0.8293 Intermediate Similarity NPC193777
0.8274 Intermediate Similarity NPC469497
0.8274 Intermediate Similarity NPC106833
0.8209 Intermediate Similarity NPC153042
0.8182 Intermediate Similarity NPC48353
0.8131 Intermediate Similarity NPC246700
0.8128 Intermediate Similarity NPC128823
0.8107 Intermediate Similarity NPC470930
0.7972 Intermediate Similarity NPC51388
0.7919 Intermediate Similarity NPC474798
0.7919 Intermediate Similarity NPC474701
0.7909 Intermediate Similarity NPC252251
0.7895 Intermediate Similarity NPC476106
0.787 Intermediate Similarity NPC473179
0.7867 Intermediate Similarity NPC201697
0.7854 Intermediate Similarity NPC70956
0.7854 Intermediate Similarity NPC243834
0.784 Intermediate Similarity NPC473180
0.7838 Intermediate Similarity NPC477531
0.7799 Intermediate Similarity NPC162484
0.7799 Intermediate Similarity NPC477135
0.7793 Intermediate Similarity NPC209174
0.7778 Intermediate Similarity NPC293151
0.7768 Intermediate Similarity NPC473182
0.7756 Intermediate Similarity NPC131017
0.7751 Intermediate Similarity NPC475112
0.7751 Intermediate Similarity NPC291535
0.7751 Intermediate Similarity NPC475085
0.7748 Intermediate Similarity NPC274640
0.7746 Intermediate Similarity NPC199667
0.7738 Intermediate Similarity NPC200888
0.7727 Intermediate Similarity NPC88363
0.7725 Intermediate Similarity NPC304183
0.7718 Intermediate Similarity NPC205403
0.7711 Intermediate Similarity NPC94943
0.7707 Intermediate Similarity NPC475190
0.7703 Intermediate Similarity NPC473185
0.77 Intermediate Similarity NPC473181
0.7685 Intermediate Similarity NPC242928
0.7671 Intermediate Similarity NPC132642
0.7662 Intermediate Similarity NPC190007
0.7642 Intermediate Similarity NPC475844
0.763 Intermediate Similarity NPC223427
0.7628 Intermediate Similarity NPC9894
0.7612 Intermediate Similarity NPC212535
0.7604 Intermediate Similarity NPC118228
0.76 Intermediate Similarity NPC478032
0.7594 Intermediate Similarity NPC137929
0.7594 Intermediate Similarity NPC164374
0.7593 Intermediate Similarity NPC203168
0.7583 Intermediate Similarity NPC135887
0.7583 Intermediate Similarity NPC199277
0.7581 Intermediate Similarity NPC11464
0.7577 Intermediate Similarity NPC277351
0.756 Intermediate Similarity NPC72211
0.7558 Intermediate Similarity NPC478074
0.7546 Intermediate Similarity NPC294375
0.7545 Intermediate Similarity NPC148409
0.7536 Intermediate Similarity NPC267423
0.7534 Intermediate Similarity NPC179287
0.7523 Intermediate Similarity NPC144452
0.7522 Intermediate Similarity NPC474688
0.7511 Intermediate Similarity NPC6786
0.7511 Intermediate Similarity NPC225279
0.75 Intermediate Similarity NPC219664
0.7489 Intermediate Similarity NPC470799
0.7489 Intermediate Similarity NPC8022
0.7477 Intermediate Similarity NPC477532
0.7464 Intermediate Similarity NPC70259
0.7437 Intermediate Similarity NPC474409
0.7435 Intermediate Similarity NPC473183
0.7421 Intermediate Similarity NPC469594
0.7419 Intermediate Similarity NPC5145
0.7418 Intermediate Similarity NPC66815
0.7416 Intermediate Similarity NPC205934
0.7416 Intermediate Similarity NPC43787
0.7407 Intermediate Similarity NPC470931
0.7406 Intermediate Similarity NPC249040
0.7404 Intermediate Similarity NPC99666
0.7385 Intermediate Similarity NPC208284
0.7368 Intermediate Similarity NPC475253
0.7366 Intermediate Similarity NPC476319
0.7361 Intermediate Similarity NPC283117
0.7358 Intermediate Similarity NPC32200
0.7352 Intermediate Similarity NPC94157
0.7352 Intermediate Similarity NPC26679
0.7348 Intermediate Similarity NPC473184
0.7342 Intermediate Similarity NPC184408
0.733 Intermediate Similarity NPC477110
0.7327 Intermediate Similarity NPC61637
0.7321 Intermediate Similarity NPC280799
0.7321 Intermediate Similarity NPC141915
0.7321 Intermediate Similarity NPC114335
0.7321 Intermediate Similarity NPC280964
0.7319 Intermediate Similarity NPC284141
0.7318 Intermediate Similarity NPC266931
0.7311 Intermediate Similarity NPC473188
0.7299 Intermediate Similarity NPC251090
0.729 Intermediate Similarity NPC476044
0.7289 Intermediate Similarity NPC280272
0.7281 Intermediate Similarity NPC474595
0.7268 Intermediate Similarity NPC176127
0.7253 Intermediate Similarity NPC11408
0.724 Intermediate Similarity NPC469592
0.724 Intermediate Similarity NPC471080
0.7237 Intermediate Similarity NPC470126
0.7232 Intermediate Similarity NPC208084
0.7215 Intermediate Similarity NPC185782
0.7212 Intermediate Similarity NPC118121
0.7208 Intermediate Similarity NPC189079
0.7207 Intermediate Similarity NPC473650
0.7207 Intermediate Similarity NPC160527
0.7206 Intermediate Similarity NPC472443
0.7206 Intermediate Similarity NPC72980
0.7205 Intermediate Similarity NPC253580
0.72 Intermediate Similarity NPC150239
0.72 Intermediate Similarity NPC86078
0.7198 Intermediate Similarity NPC42591
0.7196 Intermediate Similarity NPC476167
0.7195 Intermediate Similarity NPC294620
0.7191 Intermediate Similarity NPC217554
0.7189 Intermediate Similarity NPC470500
0.7184 Intermediate Similarity NPC472444
0.7175 Intermediate Similarity NPC74969
0.7172 Intermediate Similarity NPC89549
0.7169 Intermediate Similarity NPC39679
0.7169 Intermediate Similarity NPC475910
0.7162 Intermediate Similarity NPC39500
0.7162 Intermediate Similarity NPC474594
0.7156 Intermediate Similarity NPC472111
0.715 Intermediate Similarity NPC192315
0.7149 Intermediate Similarity NPC187501
0.7149 Intermediate Similarity NPC23294
0.713 Intermediate Similarity NPC476997
0.7124 Intermediate Similarity NPC477533
0.7123 Intermediate Similarity NPC279401
0.7123 Intermediate Similarity NPC79293
0.7123 Intermediate Similarity NPC307963
0.7116 Intermediate Similarity NPC18487
0.7115 Intermediate Similarity NPC314002
0.7112 Intermediate Similarity NPC54803
0.7112 Intermediate Similarity NPC475720
0.7112 Intermediate Similarity NPC474192
0.7112 Intermediate Similarity NPC321592
0.7111 Intermediate Similarity NPC46561
0.7111 Intermediate Similarity NPC204446
0.7111 Intermediate Similarity NPC247803
0.7104 Intermediate Similarity NPC303951
0.71 Intermediate Similarity NPC476998
0.71 Intermediate Similarity NPC476996
0.7098 Intermediate Similarity NPC3207
0.7097 Intermediate Similarity NPC470678
0.7095 Intermediate Similarity NPC133609
0.7091 Intermediate Similarity NPC477111
0.7089 Intermediate Similarity NPC276517
0.7087 Intermediate Similarity NPC110151
0.7087 Intermediate Similarity NPC249342
0.7083 Intermediate Similarity NPC329793
0.7083 Intermediate Similarity NPC11017
0.7081 Intermediate Similarity NPC314573
0.7081 Intermediate Similarity NPC171171
0.708 Intermediate Similarity NPC475476
0.708 Intermediate Similarity NPC242446
0.7078 Intermediate Similarity NPC187456
0.7078 Intermediate Similarity NPC45190
0.7067 Intermediate Similarity NPC84478
0.7067 Intermediate Similarity NPC204717
0.7064 Intermediate Similarity NPC475774
0.7059 Intermediate Similarity NPC472586
0.7056 Intermediate Similarity NPC476994
0.7056 Intermediate Similarity NPC231342
0.7054 Intermediate Similarity NPC235076
0.7053 Intermediate Similarity NPC314394
0.7048 Intermediate Similarity NPC66083
0.7043 Intermediate Similarity NPC227908
0.704 Intermediate Similarity NPC316981
0.7039 Intermediate Similarity NPC469554
0.7035 Intermediate Similarity NPC100079
0.7035 Intermediate Similarity NPC23614
0.7031 Intermediate Similarity NPC167908
0.7028 Intermediate Similarity NPC469390
0.7026 Intermediate Similarity NPC223409
0.7026 Intermediate Similarity NPC95240
0.7023 Intermediate Similarity NPC474188
0.7023 Intermediate Similarity NPC77555
0.7022 Intermediate Similarity NPC469928
0.7022 Intermediate Similarity NPC170114
0.7021 Intermediate Similarity NPC473187
0.7019 Intermediate Similarity NPC220765
0.7019 Intermediate Similarity NPC19679
0.7018 Intermediate Similarity NPC310118
0.7014 Intermediate Similarity NPC86834
0.7014 Intermediate Similarity NPC210828
0.7013 Intermediate Similarity NPC470873
0.7005 Intermediate Similarity NPC198339
0.7005 Intermediate Similarity NPC329747
0.7 Intermediate Similarity NPC474145

  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 NPC314552 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
1.0 High Similarity NPD5164 Discontinued
0.8134 Intermediate Similarity NPD5936 Approved
0.8134 Intermediate Similarity NPD5939 Approved
0.8048 Intermediate Similarity NPD4502 Phase 2
0.7951 Intermediate Similarity NPD2176 Approved
0.7951 Intermediate Similarity NPD2177 Approved
0.7951 Intermediate Similarity NPD2175 Phase 3
0.7943 Intermediate Similarity NPD6290 Phase 2
0.7682 Intermediate Similarity NPD6503 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD8109 Clinical (unspecified phase)
0.7489 Intermediate Similarity NPD5612 Discontinued
0.7477 Intermediate Similarity NPD3003 Approved
0.7383 Intermediate Similarity NPD2920 Discontinued
0.7377 Intermediate Similarity NPD6773 Clinical (unspecified phase)
0.7361 Intermediate Similarity NPD7452 Approved
0.7361 Intermediate Similarity NPD7453 Approved
0.7361 Intermediate Similarity NPD7222 Phase 2
0.7317 Intermediate Similarity NPD5083 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD2564 Approved
0.7308 Intermediate Similarity NPD2565 Phase 2
0.7295 Intermediate Similarity NPD6456 Discontinued
0.7285 Intermediate Similarity NPD5903 Approved
0.7285 Intermediate Similarity NPD5902 Approved
0.7282 Intermediate Similarity NPD6344 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD3746 Discontinued
0.7209 Intermediate Similarity NPD4511 Phase 1
0.7196 Intermediate Similarity NPD1768 Approved
0.7196 Intermediate Similarity NPD4118 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD5912 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD5913 Phase 3
0.7183 Intermediate Similarity NPD5003 Discontinued
0.717 Intermediate Similarity NPD3324 Clinical (unspecified phase)
0.7169 Intermediate Similarity NPD5658 Approved
0.7156 Intermediate Similarity NPD3875 Discontinued
0.7155 Intermediate Similarity NPD7558 Phase 2
0.7155 Intermediate Similarity NPD6494 Phase 2
0.7137 Intermediate Similarity NPD6160 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD7710 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD5575 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD5429 Discontinued
0.7123 Intermediate Similarity NPD1038 Approved
0.7119 Intermediate Similarity NPD8244 Phase 2
0.7089 Intermediate Similarity NPD4418 Discontinued
0.707 Intermediate Similarity NPD7889 Clinical (unspecified phase)
0.7023 Intermediate Similarity NPD7948 Phase 1
0.7021 Intermediate Similarity NPD4454 Phase 2
0.7018 Intermediate Similarity NPD6975 Discontinued
0.7009 Intermediate Similarity NPD6491 Clinical (unspecified phase)
0.6996 Remote Similarity NPD5067 Phase 2
0.6996 Remote Similarity NPD5066 Phase 2
0.6968 Remote Similarity NPD1392 Approved
0.6967 Remote Similarity NPD2383 Phase 1
0.6963 Remote Similarity NPD1304 Clinical (unspecified phase)
0.696 Remote Similarity NPD6985 Discontinued
0.6943 Remote Similarity NPD7726 Phase 1
0.693 Remote Similarity NPD3763 Approved
0.693 Remote Similarity NPD6590 Discontinued
0.693 Remote Similarity NPD7194 Discontinued
0.6923 Remote Similarity NPD5530 Phase 1
0.692 Remote Similarity NPD6220 Phase 3
0.6919 Remote Similarity NPD5256 Discontinued
0.6908 Remote Similarity NPD6159 Phase 2
0.6906 Remote Similarity NPD2125 Clinical (unspecified phase)
0.6878 Remote Similarity NPD4034 Approved
0.6878 Remote Similarity NPD4036 Approved
0.6878 Remote Similarity NPD4033 Approved
0.6878 Remote Similarity NPD4035 Approved
0.6878 Remote Similarity NPD4039 Approved
0.6878 Remote Similarity NPD4038 Approved
0.6878 Remote Similarity NPD32 Approved
0.6878 Remote Similarity NPD4037 Approved
0.6878 Remote Similarity NPD31 Approved
0.6878 Remote Similarity NPD4122 Approved
0.6875 Remote Similarity NPD3920 Phase 2
0.687 Remote Similarity NPD5506 Approved
0.687 Remote Similarity NPD5507 Approved
0.6853 Remote Similarity NPD7586 Clinical (unspecified phase)
0.684 Remote Similarity NPD6736 Discontinued
0.6838 Remote Similarity NPD8363 Approved
0.6838 Remote Similarity NPD8364 Approved
0.6835 Remote Similarity NPD2727 Phase 2
0.6833 Remote Similarity NPD7417 Discontinued
0.6829 Remote Similarity NPD1325 Approved
0.6829 Remote Similarity NPD1326 Approved
0.6824 Remote Similarity NPD7603 Discontinued
0.682 Remote Similarity NPD5512 Phase 3
0.682 Remote Similarity NPD6550 Discontinued
0.6815 Remote Similarity NPD7169 Suspended
0.6812 Remote Similarity NPD7395 Discontinued
0.6808 Remote Similarity NPD4951 Discontinued
0.6804 Remote Similarity NPD8395 Approved
0.6804 Remote Similarity NPD8396 Approved
0.6789 Remote Similarity NPD1229 Phase 2
0.6786 Remote Similarity NPD2916 Discontinued
0.6784 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6777 Remote Similarity NPD5522 Clinical (unspecified phase)
0.6753 Remote Similarity NPD5930 Phase 3
0.6744 Remote Similarity NPD7628 Phase 3
0.6744 Remote Similarity NPD7629 Clinical (unspecified phase)
0.6744 Remote Similarity NPD7630 Phase 3
0.674 Remote Similarity NPD7069 Discontinued
0.6739 Remote Similarity NPD5632 Approved
0.6736 Remote Similarity NPD3006 Discontinued
0.673 Remote Similarity NPD4203 Approved
0.673 Remote Similarity NPD4204 Approved
0.6727 Remote Similarity NPD3837 Clinical (unspecified phase)
0.6727 Remote Similarity NPD3825 Phase 3
0.6723 Remote Similarity NPD6553 Clinical (unspecified phase)
0.6723 Remote Similarity NPD6978 Phase 2
0.6723 Remote Similarity NPD6977 Clinical (unspecified phase)
0.671 Remote Similarity NPD6455 Phase 3
0.6709 Remote Similarity NPD1505 Phase 2
0.6698 Remote Similarity NPD5596 Phase 2
0.6697 Remote Similarity NPD484 Approved
0.6695 Remote Similarity NPD7219 Approved
0.6695 Remote Similarity NPD7555 Discontinued
0.6695 Remote Similarity NPD1856 Discontinued
0.6695 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6695 Remote Similarity NPD2951 Discontinued
0.6695 Remote Similarity NPD7221 Approved
0.6694 Remote Similarity NPD8358 Approved
0.6683 Remote Similarity NPD7418 Discontinued
0.6681 Remote Similarity NPD3263 Phase 3
0.6681 Remote Similarity NPD6717 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6517 Phase 3
0.6667 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7567 Approved
0.6667 Remote Similarity NPD6473 Phase 1
0.6667 Remote Similarity NPD6716 Phase 1
0.6667 Remote Similarity NPD5751 Clinical (unspecified phase)
0.6653 Remote Similarity NPD8017 Clinical (unspecified phase)
0.6653 Remote Similarity NPD8016 Phase 3
0.6653 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6653 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6653 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6652 Remote Similarity NPD6803 Clinical (unspecified phase)
0.6651 Remote Similarity NPD802 Phase 2
0.664 Remote Similarity NPD3809 Discontinued
0.6638 Remote Similarity NPD2616 Phase 3
0.6638 Remote Similarity NPD5944 Phase 1
0.6638 Remote Similarity NPD5945 Phase 1
0.6638 Remote Similarity NPD6976 Clinical (unspecified phase)
0.6638 Remote Similarity NPD2615 Phase 3
0.6637 Remote Similarity NPD7671 Approved
0.6637 Remote Similarity NPD7672 Approved
0.6624 Remote Similarity NPD6995 Phase 1
0.6622 Remote Similarity NPD8403 Phase 1
0.6615 Remote Similarity NPD8466 Approved
0.6615 Remote Similarity NPD8465 Approved
0.6615 Remote Similarity NPD8428 Approved
0.6615 Remote Similarity NPD8427 Approved
0.6615 Remote Similarity NPD8467 Approved
0.6615 Remote Similarity NPD8429 Approved
0.6612 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6609 Remote Similarity NPD4897 Phase 2
0.6609 Remote Similarity NPD7678 Clinical (unspecified phase)
0.6608 Remote Similarity NPD4437 Phase 3
0.6606 Remote Similarity NPD3963 Phase 1
0.6606 Remote Similarity NPD3922 Approved
0.6606 Remote Similarity NPD3923 Approved
0.6606 Remote Similarity NPD3924 Approved
0.6606 Remote Similarity NPD3921 Approved
0.66 Remote Similarity NPD8442 Discontinued
0.6594 Remote Similarity NPD3330 Phase 1
0.6594 Remote Similarity NPD3816 Phase 1
0.6594 Remote Similarity NPD3815 Phase 1
0.6587 Remote Similarity NPD4724 Clinical (unspecified phase)
0.6587 Remote Similarity NPD7956 Approved
0.6587 Remote Similarity NPD7474 Suspended
0.6587 Remote Similarity NPD7955 Approved
0.6585 Remote Similarity NPD1684 Approved
0.6585 Remote Similarity NPD1685 Approved
0.658 Remote Similarity NPD5191 Clinical (unspecified phase)
0.658 Remote Similarity NPD6147 Clinical (unspecified phase)
0.6578 Remote Similarity NPD4795 Phase 2
0.6577 Remote Similarity NPD3814 Phase 1
0.6573 Remote Similarity NPD3986 Discontinued
0.6565 Remote Similarity NPD1322 Clinical (unspecified phase)
0.6565 Remote Similarity NPD7181 Phase 3
0.6564 Remote Similarity NPD2189 Approved
0.6564 Remote Similarity NPD2187 Approved
0.6558 Remote Similarity NPD2762 Phase 2
0.6555 Remote Similarity NPD5559 Phase 2
0.6552 Remote Similarity NPD7823 Clinical (unspecified phase)
0.655 Remote Similarity NPD5416 Discontinued
0.6549 Remote Similarity NPD4305 Clinical (unspecified phase)
0.6548 Remote Similarity NPD3525 Discontinued
0.6545 Remote Similarity NPD6861 Clinical (unspecified phase)
0.6544 Remote Similarity NPD9714 Clinical (unspecified phase)
0.6542 Remote Similarity NPD5151 Clinical (unspecified phase)
0.6538 Remote Similarity NPD6242 Discontinued
0.6533 Remote Similarity NPD6324 Phase 1
0.6522 Remote Similarity NPD4927 Discontinued
0.6522 Remote Similarity NPD2794 Discontinued
0.6518 Remote Similarity NPD5488 Discontinued
0.6516 Remote Similarity NPD4561 Discontinued
0.6515 Remote Similarity NPD8460 Approved
0.6515 Remote Similarity NPD8459 Approved
0.6515 Remote Similarity NPD8426 Approved
0.6515 Remote Similarity NPD8425 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