Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC315051

*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
NPT81 Cell Line A549 Homo sapiens Inhibition < 10.0 % PMID[529967]
NPT65 Cell Line HepG2 Homo sapiens Inhibition < 10.0 % PMID[529967]
NPT83 Cell Line MCF7 Homo sapiens Inhibition < 10.0 % PMID[529967]
NPT35 Others n.a. Rf = 0.67 n.a. PMID[529967]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Inhibition < 10.0 % PMID[529967]
NPT2 Others Unspecified Inhibition = 15.0 % PMID[529967]

☑ 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 NPC315051 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
0.8716 High Similarity NPC315368
0.7756 Intermediate Similarity NPC309531
0.7756 Intermediate Similarity NPC472102
0.7707 Intermediate Similarity NPC472101
0.7707 Intermediate Similarity NPC472120
0.7707 Intermediate Similarity NPC472117
0.7628 Intermediate Similarity NPC113946
0.7619 Intermediate Similarity NPC469560
0.761 Intermediate Similarity NPC471124
0.761 Intermediate Similarity NPC472106
0.758 Intermediate Similarity NPC471122
0.7562 Intermediate Similarity NPC279527
0.7562 Intermediate Similarity NPC214960
0.7464 Intermediate Similarity NPC177684
0.7464 Intermediate Similarity NPC291962
0.7452 Intermediate Similarity NPC29285
0.7451 Intermediate Similarity NPC212799
0.745 Intermediate Similarity NPC472243
0.7438 Intermediate Similarity NPC313757
0.7423 Intermediate Similarity NPC355
0.7417 Intermediate Similarity NPC308197
0.741 Intermediate Similarity NPC258531
0.741 Intermediate Similarity NPC112373
0.741 Intermediate Similarity NPC161956
0.7403 Intermediate Similarity NPC242000
0.7365 Intermediate Similarity NPC471123
0.7358 Intermediate Similarity NPC36495
0.731 Intermediate Similarity NPC314431
0.7289 Intermediate Similarity NPC129624
0.7267 Intermediate Similarity NPC286871
0.7262 Intermediate Similarity NPC11149
0.726 Intermediate Similarity NPC316746
0.7254 Intermediate Similarity NPC254698
0.7237 Intermediate Similarity NPC472241
0.7234 Intermediate Similarity NPC257490
0.7229 Intermediate Similarity NPC470548
0.7222 Intermediate Similarity NPC250476
0.7219 Intermediate Similarity NPC130251
0.7214 Intermediate Similarity NPC226143
0.7205 Intermediate Similarity NPC201424
0.7205 Intermediate Similarity NPC143457
0.7188 Intermediate Similarity NPC104345
0.7183 Intermediate Similarity NPC39818
0.7171 Intermediate Similarity NPC301760
0.7171 Intermediate Similarity NPC471164
0.716 Intermediate Similarity NPC293458
0.716 Intermediate Similarity NPC476231
0.716 Intermediate Similarity NPC176983
0.7153 Intermediate Similarity NPC470343
0.7153 Intermediate Similarity NPC472244
0.7152 Intermediate Similarity NPC472118
0.7143 Intermediate Similarity NPC231382
0.7099 Intermediate Similarity NPC68650
0.7097 Intermediate Similarity NPC472242
0.7089 Intermediate Similarity NPC154602
0.7083 Intermediate Similarity NPC475607
0.7081 Intermediate Similarity NPC123241
0.7081 Intermediate Similarity NPC61013
0.707 Intermediate Similarity NPC237649
0.707 Intermediate Similarity NPC300596
0.7066 Intermediate Similarity NPC96901
0.7066 Intermediate Similarity NPC285622
0.7059 Intermediate Similarity NPC22082
0.7059 Intermediate Similarity NPC186284
0.7044 Intermediate Similarity NPC285381
0.7042 Intermediate Similarity NPC279385
0.7042 Intermediate Similarity NPC179605
0.7041 Intermediate Similarity NPC474081
0.7037 Intermediate Similarity NPC193410
0.7025 Intermediate Similarity NPC144691
0.7024 Intermediate Similarity NPC475594
0.7007 Intermediate Similarity NPC209389
0.7007 Intermediate Similarity NPC150863
0.7 Intermediate Similarity NPC316104
0.7 Intermediate Similarity NPC475761
0.7 Intermediate Similarity NPC162417
0.6994 Remote Similarity NPC248117
0.6994 Remote Similarity NPC474058
0.6993 Remote Similarity NPC103292
0.6988 Remote Similarity NPC167724
0.6988 Remote Similarity NPC224970
0.6988 Remote Similarity NPC223595
0.6981 Remote Similarity NPC66936
0.6975 Remote Similarity NPC153694
0.6975 Remote Similarity NPC211525
0.6974 Remote Similarity NPC122553
0.697 Remote Similarity NPC52059
0.697 Remote Similarity NPC470069
0.6959 Remote Similarity NPC472245
0.6959 Remote Similarity NPC187231
0.6959 Remote Similarity NPC280807
0.6951 Remote Similarity NPC472121
0.6948 Remote Similarity NPC470301
0.6943 Remote Similarity NPC146370
0.6941 Remote Similarity NPC64436
0.6936 Remote Similarity NPC97584
0.6933 Remote Similarity NPC148468
0.6933 Remote Similarity NPC263709
0.6933 Remote Similarity NPC243673
0.6933 Remote Similarity NPC63210
0.6933 Remote Similarity NPC310403
0.6933 Remote Similarity NPC97380
0.6918 Remote Similarity NPC473329
0.6918 Remote Similarity NPC474926
0.6913 Remote Similarity NPC314098
0.6901 Remote Similarity NPC474041
0.6901 Remote Similarity NPC99043
0.6901 Remote Similarity NPC218594
0.6901 Remote Similarity NPC475094
0.6894 Remote Similarity NPC478076
0.689 Remote Similarity NPC225319
0.689 Remote Similarity NPC27904
0.6887 Remote Similarity NPC253476
0.6879 Remote Similarity NPC477159
0.6859 Remote Similarity NPC469537
0.6845 Remote Similarity NPC469915
0.6839 Remote Similarity NPC245741
0.6835 Remote Similarity NPC470579
0.6824 Remote Similarity NPC13367
0.6802 Remote Similarity NPC248462
0.6797 Remote Similarity NPC267508
0.6786 Remote Similarity NPC33507
0.6784 Remote Similarity NPC476441
0.6783 Remote Similarity NPC228515
0.678 Remote Similarity NPC284706
0.6776 Remote Similarity NPC252338
0.6774 Remote Similarity NPC207554
0.677 Remote Similarity NPC243756
0.6768 Remote Similarity NPC222029
0.6765 Remote Similarity NPC139085
0.6765 Remote Similarity NPC214626
0.6765 Remote Similarity NPC251212
0.6763 Remote Similarity NPC39822
0.6761 Remote Similarity NPC282092
0.6748 Remote Similarity NPC161827
0.6744 Remote Similarity NPC186669
0.6742 Remote Similarity NPC5630
0.6735 Remote Similarity NPC192533
0.6731 Remote Similarity NPC471574
0.673 Remote Similarity NPC478039
0.6728 Remote Similarity NPC122106
0.6727 Remote Similarity NPC276085
0.6726 Remote Similarity NPC472115
0.6726 Remote Similarity NPC472114
0.6715 Remote Similarity NPC55529
0.6712 Remote Similarity NPC268534
0.6709 Remote Similarity NPC311330
0.6707 Remote Similarity NPC204867
0.6705 Remote Similarity NPC322621
0.6704 Remote Similarity NPC203628
0.6703 Remote Similarity NPC227582
0.6686 Remote Similarity NPC203202
0.6686 Remote Similarity NPC473484
0.6686 Remote Similarity NPC264482
0.6686 Remote Similarity NPC63047
0.6686 Remote Similarity NPC475248
0.6667 Remote Similarity NPC298851
0.6667 Remote Similarity NPC276993
0.6667 Remote Similarity NPC307640
0.6667 Remote Similarity NPC210415
0.6667 Remote Similarity NPC21752
0.6667 Remote Similarity NPC100863
0.6667 Remote Similarity NPC242933
0.6667 Remote Similarity NPC181138
0.6667 Remote Similarity NPC293255
0.6667 Remote Similarity NPC57051
0.6649 Remote Similarity NPC300183
0.6648 Remote Similarity NPC22689
0.6648 Remote Similarity NPC472539
0.6648 Remote Similarity NPC470787
0.6648 Remote Similarity NPC472540
0.6648 Remote Similarity NPC105055
0.6647 Remote Similarity NPC469741
0.6647 Remote Similarity NPC99632
0.6647 Remote Similarity NPC282339
0.6647 Remote Similarity NPC260075
0.6645 Remote Similarity NPC287358
0.6645 Remote Similarity NPC207428
0.6644 Remote Similarity NPC119326
0.6628 Remote Similarity NPC329338
0.6628 Remote Similarity NPC469726
0.6627 Remote Similarity NPC301163
0.6625 Remote Similarity NPC324445
0.6625 Remote Similarity NPC264589
0.6625 Remote Similarity NPC246412
0.6624 Remote Similarity NPC43477
0.6623 Remote Similarity NPC273907
0.6623 Remote Similarity NPC76785
0.6623 Remote Similarity NPC151706
0.6623 Remote Similarity NPC476102
0.6623 Remote Similarity NPC475318
0.6623 Remote Similarity NPC49577
0.6623 Remote Similarity NPC9687
0.6623 Remote Similarity NPC474811
0.6623 Remote Similarity NPC475598
0.6623 Remote Similarity NPC260045
0.6623 Remote Similarity NPC300299
0.6623 Remote Similarity NPC79465
0.6623 Remote Similarity NPC118099
0.6623 Remote Similarity NPC90194

  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 NPC315051 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
0.8138 Intermediate Similarity NPD2820 Phase 3
0.8069 Intermediate Similarity NPD2365 Approved
0.777 Intermediate Similarity NPD7082 Approved
0.7534 Intermediate Similarity NPD2791 Discontinued
0.75 Intermediate Similarity NPD3141 Discontinued
0.7483 Intermediate Similarity NPD7259 Approved
0.7434 Intermediate Similarity NPD7295 Approved
0.7417 Intermediate Similarity NPD4430 Phase 2
0.7405 Intermediate Similarity NPD5715 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD7487 Discontinued
0.7273 Intermediate Similarity NPD1065 Approved
0.7273 Intermediate Similarity NPD1064 Approved
0.7226 Intermediate Similarity NPD7478 Approved
0.7183 Intermediate Similarity NPD4775 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD3625 Discontinued
0.7162 Intermediate Similarity NPD6740 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1175 Approved
0.7143 Intermediate Similarity NPD7599 Phase 2
0.7124 Intermediate Similarity NPD6566 Discontinued
0.7089 Intermediate Similarity NPD7606 Phase 3
0.7078 Intermediate Similarity NPD5024 Approved
0.7067 Intermediate Similarity NPD2470 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD2331 Discontinued
0.7032 Intermediate Similarity NPD5918 Discontinued
0.7019 Intermediate Similarity NPD6855 Clinical (unspecified phase)
0.7014 Intermediate Similarity NPD1360 Approved
0.7012 Intermediate Similarity NPD3790 Phase 2
0.7 Intermediate Similarity NPD5086 Approved
0.7 Intermediate Similarity NPD2790 Discontinued
0.7 Intermediate Similarity NPD1344 Phase 2
0.6994 Remote Similarity NPD7600 Phase 2
0.6988 Remote Similarity NPD6457 Approved
0.6987 Remote Similarity NPD5933 Phase 3
0.6987 Remote Similarity NPD6017 Discontinued
0.6987 Remote Similarity NPD5931 Phase 3
0.6987 Remote Similarity NPD5932 Phase 3
0.6974 Remote Similarity NPD6636 Phase 3
0.6962 Remote Similarity NPD979 Approved
0.6959 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6959 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6957 Remote Similarity NPD7072 Phase 2
0.6941 Remote Similarity NPD3449 Discontinued
0.6933 Remote Similarity NPD2950 Approved
0.6933 Remote Similarity NPD1527 Phase 2
0.6933 Remote Similarity NPD2949 Approved
0.6918 Remote Similarity NPD1036 Approved
0.6906 Remote Similarity NPD5179 Approved
0.6906 Remote Similarity NPD5181 Approved
0.6906 Remote Similarity NPD5180 Approved
0.6903 Remote Similarity NPD6768 Approved
0.6901 Remote Similarity NPD1668 Clinical (unspecified phase)
0.6897 Remote Similarity NPD3623 Clinical (unspecified phase)
0.6897 Remote Similarity NPD3622 Clinical (unspecified phase)
0.6887 Remote Similarity NPD5184 Approved
0.6887 Remote Similarity NPD5182 Approved
0.6887 Remote Similarity NPD5185 Approved
0.6883 Remote Similarity NPD989 Approved
0.6875 Remote Similarity NPD3277 Phase 3
0.6863 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6859 Remote Similarity NPD4464 Clinical (unspecified phase)
0.6855 Remote Similarity NPD4939 Clinical (unspecified phase)
0.6855 Remote Similarity NPD4432 Discontinued
0.6855 Remote Similarity NPD5942 Approved
0.6855 Remote Similarity NPD5941 Approved
0.6849 Remote Similarity NPD1640 Clinical (unspecified phase)
0.6839 Remote Similarity NPD2093 Discontinued
0.6829 Remote Similarity NPD4393 Approved
0.6829 Remote Similarity NPD33 Approved
0.6821 Remote Similarity NPD1541 Approved
0.6818 Remote Similarity NPD6655 Clinical (unspecified phase)
0.6818 Remote Similarity NPD742 Approved
0.6813 Remote Similarity NPD5748 Phase 2
0.681 Remote Similarity NPD1663 Discontinued
0.68 Remote Similarity NPD2754 Discontinued
0.68 Remote Similarity NPD4300 Clinical (unspecified phase)
0.6792 Remote Similarity NPD7794 Clinical (unspecified phase)
0.6786 Remote Similarity NPD3598 Phase 3
0.6779 Remote Similarity NPD766 Clinical (unspecified phase)
0.6753 Remote Similarity NPD6342 Discontinued
0.6752 Remote Similarity NPD1625 Approved
0.675 Remote Similarity NPD4888 Discontinued
0.675 Remote Similarity NPD4942 Approved
0.6733 Remote Similarity NPD5131 Approved
0.6732 Remote Similarity NPD1228 Phase 2
0.6731 Remote Similarity NPD3434 Clinical (unspecified phase)
0.673 Remote Similarity NPD3278 Clinical (unspecified phase)
0.6725 Remote Similarity NPD7449 Clinical (unspecified phase)
0.6714 Remote Similarity NPD181 Approved
0.6713 Remote Similarity NPD2638 Clinical (unspecified phase)
0.6708 Remote Similarity NPD2737 Clinical (unspecified phase)
0.6707 Remote Similarity NPD951 Approved
0.6689 Remote Similarity NPD6792 Phase 3
0.6689 Remote Similarity NPD486 Clinical (unspecified phase)
0.6689 Remote Similarity NPD6320 Approved
0.6689 Remote Similarity NPD1574 Approved
0.6689 Remote Similarity NPD4497 Clinical (unspecified phase)
0.6689 Remote Similarity NPD1070 Approved
0.6689 Remote Similarity NPD1069 Approved
0.6687 Remote Similarity NPD4121 Phase 3
0.6687 Remote Similarity NPD4120 Approved
0.6686 Remote Similarity NPD5603 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3387 Approved
0.6667 Remote Similarity NPD3227 Phase 2
0.6667 Remote Similarity NPD1781 Discontinued
0.6667 Remote Similarity NPD5068 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7735 Clinical (unspecified phase)
0.6647 Remote Similarity NPD7795 Phase 2
0.6647 Remote Similarity NPD3376 Clinical (unspecified phase)
0.6646 Remote Similarity NPD4161 Discontinued
0.6646 Remote Similarity NPD5743 Approved
0.6646 Remote Similarity NPD5742 Approved
0.6646 Remote Similarity NPD5741 Approved
0.6644 Remote Similarity NPD1123 Approved
0.6644 Remote Similarity NPD1124 Approved
0.6629 Remote Similarity NPD6891 Phase 2
0.6624 Remote Similarity NPD2010 Phase 3
0.6621 Remote Similarity NPD2212 Approved
0.6621 Remote Similarity NPD2210 Approved
0.6619 Remote Similarity NPD4116 Approved
0.6617 Remote Similarity NPD466 Approved
0.6606 Remote Similarity NPD7105 Phase 1
0.6603 Remote Similarity NPD1626 Approved
0.6601 Remote Similarity NPD441 Approved
0.66 Remote Similarity NPD5993 Phase 1
0.6593 Remote Similarity NPD708 Approved
0.6593 Remote Similarity NPD4803 Discontinued
0.6591 Remote Similarity NPD7962 Phase 2
0.6582 Remote Similarity NPD6512 Approved
0.6582 Remote Similarity NPD6513 Approved
0.6581 Remote Similarity NPD5227 Clinical (unspecified phase)
0.6577 Remote Similarity NPD5136 Clinical (unspecified phase)
0.6573 Remote Similarity NPD2622 Approved
0.6566 Remote Similarity NPD8630 Approved
0.6561 Remote Similarity NPD1209 Approved
0.6561 Remote Similarity NPD3391 Approved
0.6561 Remote Similarity NPD1205 Approved
0.6554 Remote Similarity NPD519 Approved
0.6552 Remote Similarity NPD922 Approved
0.655 Remote Similarity NPD5186 Approved
0.655 Remote Similarity NPD2369 Discontinued
0.655 Remote Similarity NPD5183 Approved
0.6547 Remote Similarity NPD1342 Approved
0.6543 Remote Similarity NPD4682 Phase 2
0.6538 Remote Similarity NPD2670 Approved
0.6538 Remote Similarity NPD6358 Phase 2
0.6536 Remote Similarity NPD1920 Approved
0.6536 Remote Similarity NPD1919 Approved
0.6533 Remote Similarity NPD1593 Approved
0.6532 Remote Similarity NPD5466 Approved
0.6531 Remote Similarity NPD1079 Discontinued
0.6529 Remote Similarity NPD5823 Approved
0.6525 Remote Similarity NPD3865 Approved
0.6524 Remote Similarity NPD6707 Clinical (unspecified phase)
0.6522 Remote Similarity NPD6416 Phase 2
0.6519 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6512 Remote Similarity NPD5727 Clinical (unspecified phase)
0.6509 Remote Similarity NPD1631 Approved
0.6507 Remote Similarity NPD1306 Clinical (unspecified phase)
0.6497 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6494 Remote Similarity NPD7086 Phase 2
0.6488 Remote Similarity NPD2511 Approved
0.6488 Remote Similarity NPD6454 Clinical (unspecified phase)
0.6488 Remote Similarity NPD2506 Approved
0.6485 Remote Similarity NPD3229 Phase 2
0.6481 Remote Similarity NPD1553 Approved
0.6479 Remote Similarity NPD2607 Approved
0.6478 Remote Similarity NPD1189 Approved
0.6477 Remote Similarity NPD6878 Phase 2
0.6477 Remote Similarity NPD6879 Phase 2
0.6474 Remote Similarity NPD6102 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1619 Phase 3
0.6471 Remote Similarity NPD813 Approved
0.6467 Remote Similarity NPD5577 Clinical (unspecified phase)
0.6467 Remote Similarity NPD5578 Approved
0.6455 Remote Similarity NPD6987 Phase 1
0.6453 Remote Similarity NPD1573 Approved
0.6453 Remote Similarity NPD1575 Approved
0.6452 Remote Similarity NPD7308 Discontinued
0.6447 Remote Similarity NPD4549 Discontinued
0.6444 Remote Similarity NPD6484 Approved
0.6444 Remote Similarity NPD6483 Approved
0.6444 Remote Similarity NPD8103 Clinical (unspecified phase)
0.6441 Remote Similarity NPD4383 Clinical (unspecified phase)
0.6438 Remote Similarity NPD6345 Approved
0.6438 Remote Similarity NPD6343 Approved
0.6438 Remote Similarity NPD998 Approved
0.6437 Remote Similarity NPD7662 Clinical (unspecified phase)
0.6437 Remote Similarity NPD7324 Discontinued
0.6432 Remote Similarity NPD7238 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6659 Phase 2
0.6429 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6429 Remote Similarity NPD8240 Discontinued
0.6424 Remote Similarity NPD9540 Approved
0.6424 Remote Similarity NPD797 Clinical (unspecified phase)
0.642 Remote Similarity NPD1524 Phase 1
0.6418 Remote Similarity NPD4657 Approved
0.6418 Remote Similarity NPD4655 Approved
0.6412 Remote Similarity NPD6533 Clinical (unspecified phase)
0.6412 Remote Similarity NPD5088 Discontinued
0.641 Remote Similarity NPD6318 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