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: NPC217673

*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
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 3100.0 nM PMID[454988]
NPT25 Cell Line MT4 Homo sapiens CC50 > 9200.0 nM PMID[454989]
NPT24 Organism Human immunodeficiency virus 1 Human immunodeficiency virus 1 EC50 = 42.6 nM PMID[454989]
NPT2 Others Unspecified Ratio CC50/EC50 > 216.0 n.a. PMID[454989]

☑ 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 NPC217673 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
1.0 High Similarity NPC52523
0.9412 High Similarity NPC134131
0.9412 High Similarity NPC25043
0.8667 High Similarity NPC233692
0.8613 High Similarity NPC232888
0.8613 High Similarity NPC477367
0.8601 High Similarity NPC132652
0.854 High Similarity NPC28836
0.854 High Similarity NPC477368
0.854 High Similarity NPC311492
0.8529 High Similarity NPC239358
0.8507 High Similarity NPC472707
0.8483 Intermediate Similarity NPC477099
0.8483 Intermediate Similarity NPC477097
0.8483 Intermediate Similarity NPC477101
0.8478 Intermediate Similarity NPC472247
0.8467 Intermediate Similarity NPC472248
0.8467 Intermediate Similarity NPC477364
0.8446 Intermediate Similarity NPC11410
0.844 Intermediate Similarity NPC242355
0.8406 Intermediate Similarity NPC477359
0.8394 Intermediate Similarity NPC233860
0.8357 Intermediate Similarity NPC27721
0.8345 Intermediate Similarity NPC200154
0.8322 Intermediate Similarity NPC45307
0.8311 Intermediate Similarity NPC477100
0.8311 Intermediate Similarity NPC477098
0.831 Intermediate Similarity NPC475413
0.831 Intermediate Similarity NPC473497
0.831 Intermediate Similarity NPC474303
0.8298 Intermediate Similarity NPC473301
0.8298 Intermediate Similarity NPC9905
0.8296 Intermediate Similarity NPC472706
0.8286 Intermediate Similarity NPC202729
0.8252 Intermediate Similarity NPC192658
0.8248 Intermediate Similarity NPC42234
0.8248 Intermediate Similarity NPC272946
0.8243 Intermediate Similarity NPC22571
0.8243 Intermediate Similarity NPC469647
0.8243 Intermediate Similarity NPC469648
0.8243 Intermediate Similarity NPC138641
0.8243 Intermediate Similarity NPC145649
0.8243 Intermediate Similarity NPC233581
0.8243 Intermediate Similarity NPC283875
0.8239 Intermediate Similarity NPC162613
0.8239 Intermediate Similarity NPC87934
0.8231 Intermediate Similarity NPC25484
0.8231 Intermediate Similarity NPC232583
0.8219 Intermediate Similarity NPC205389
0.8203 Intermediate Similarity NPC474363
0.8194 Intermediate Similarity NPC95449
0.8182 Intermediate Similarity NPC187566
0.8176 Intermediate Similarity NPC472398
0.8162 Intermediate Similarity NPC477365
0.8151 Intermediate Similarity NPC170668
0.8143 Intermediate Similarity NPC153617
0.8138 Intermediate Similarity NPC34943
0.8133 Intermediate Similarity NPC251139
0.8129 Intermediate Similarity NPC477360
0.8125 Intermediate Similarity NPC183540
0.8102 Intermediate Similarity NPC477370
0.8099 Intermediate Similarity NPC86772
0.8088 Intermediate Similarity NPC477366
0.8085 Intermediate Similarity NPC79699
0.8082 Intermediate Similarity NPC92867
0.8082 Intermediate Similarity NPC311825
0.8074 Intermediate Similarity NPC472704
0.8069 Intermediate Similarity NPC477094
0.8069 Intermediate Similarity NPC477096
0.8042 Intermediate Similarity NPC272523
0.8042 Intermediate Similarity NPC325805
0.8027 Intermediate Similarity NPC240115
0.8027 Intermediate Similarity NPC20255
0.8014 Intermediate Similarity NPC298547
0.8014 Intermediate Similarity NPC134937
0.8014 Intermediate Similarity NPC324898
0.8 Intermediate Similarity NPC140021
0.8 Intermediate Similarity NPC472703
0.7986 Intermediate Similarity NPC475508
0.7959 Intermediate Similarity NPC125882
0.7958 Intermediate Similarity NPC265459
0.7958 Intermediate Similarity NPC475262
0.7958 Intermediate Similarity NPC270364
0.7958 Intermediate Similarity NPC279637
0.7958 Intermediate Similarity NPC149401
0.7958 Intermediate Similarity NPC290833
0.7956 Intermediate Similarity NPC477363
0.7945 Intermediate Similarity NPC82467
0.7945 Intermediate Similarity NPC153214
0.7941 Intermediate Similarity NPC477362
0.7931 Intermediate Similarity NPC266374
0.7914 Intermediate Similarity NPC37968
0.7905 Intermediate Similarity NPC312393
0.7905 Intermediate Similarity NPC477095
0.7902 Intermediate Similarity NPC194769
0.7902 Intermediate Similarity NPC477358
0.7902 Intermediate Similarity NPC285221
0.7899 Intermediate Similarity NPC169913
0.7899 Intermediate Similarity NPC477357
0.7887 Intermediate Similarity NPC472250
0.7867 Intermediate Similarity NPC125033
0.7847 Intermediate Similarity NPC327511
0.7847 Intermediate Similarity NPC205305
0.7847 Intermediate Similarity NPC39549
0.7838 Intermediate Similarity NPC478264
0.7832 Intermediate Similarity NPC477896
0.7826 Intermediate Similarity NPC275576
0.7823 Intermediate Similarity NPC191387
0.7823 Intermediate Similarity NPC131966
0.7812 Intermediate Similarity NPC469636
0.7812 Intermediate Similarity NPC47951
0.7793 Intermediate Similarity NPC53361
0.7793 Intermediate Similarity NPC121268
0.7793 Intermediate Similarity NPC170718
0.7793 Intermediate Similarity NPC276652
0.7785 Intermediate Similarity NPC473602
0.7785 Intermediate Similarity NPC478263
0.7778 Intermediate Similarity NPC472545
0.7778 Intermediate Similarity NPC472551
0.7762 Intermediate Similarity NPC203486
0.7754 Intermediate Similarity NPC246166
0.774 Intermediate Similarity NPC475660
0.774 Intermediate Similarity NPC251294
0.774 Intermediate Similarity NPC275592
0.774 Intermediate Similarity NPC100913
0.774 Intermediate Similarity NPC472547
0.7733 Intermediate Similarity NPC217918
0.7733 Intermediate Similarity NPC473760
0.7721 Intermediate Similarity NPC50872
0.7718 Intermediate Similarity NPC127857
0.771 Intermediate Similarity NPC474176
0.7708 Intermediate Similarity NPC477893
0.7707 Intermediate Similarity NPC477188
0.7707 Intermediate Similarity NPC477190
0.7707 Intermediate Similarity NPC55744
0.7707 Intermediate Similarity NPC43304
0.7704 Intermediate Similarity NPC472708
0.7703 Intermediate Similarity NPC91703
0.7703 Intermediate Similarity NPC477894
0.7698 Intermediate Similarity NPC476599
0.7697 Intermediate Similarity NPC161955
0.7697 Intermediate Similarity NPC471103
0.7697 Intermediate Similarity NPC197037
0.7687 Intermediate Similarity NPC291599
0.7687 Intermediate Similarity NPC97947
0.7687 Intermediate Similarity NPC118080
0.7687 Intermediate Similarity NPC41481
0.7687 Intermediate Similarity NPC473654
0.7687 Intermediate Similarity NPC87448
0.7687 Intermediate Similarity NPC472576
0.7687 Intermediate Similarity NPC27377
0.7682 Intermediate Similarity NPC60509
0.7682 Intermediate Similarity NPC81698
0.7682 Intermediate Similarity NPC250046
0.7681 Intermediate Similarity NPC8990
0.7681 Intermediate Similarity NPC471466
0.7676 Intermediate Similarity NPC72915
0.7671 Intermediate Similarity NPC475195
0.7669 Intermediate Similarity NPC149691
0.7667 Intermediate Similarity NPC48599
0.7667 Intermediate Similarity NPC209592
0.7662 Intermediate Similarity NPC21410
0.7662 Intermediate Similarity NPC469456
0.7662 Intermediate Similarity NPC473670
0.7652 Intermediate Similarity NPC307651
0.7652 Intermediate Similarity NPC153053
0.7647 Intermediate Similarity NPC473243
0.7639 Intermediate Similarity NPC329913
0.7639 Intermediate Similarity NPC126516
0.7635 Intermediate Similarity NPC51181
0.7635 Intermediate Similarity NPC182869
0.7634 Intermediate Similarity NPC158282
0.7634 Intermediate Similarity NPC138757
0.7634 Intermediate Similarity NPC474314
0.7632 Intermediate Similarity NPC476173
0.7632 Intermediate Similarity NPC165260
0.7632 Intermediate Similarity NPC91730
0.7632 Intermediate Similarity NPC198455
0.7632 Intermediate Similarity NPC161239
0.7632 Intermediate Similarity NPC7095
0.7626 Intermediate Similarity NPC477369
0.7619 Intermediate Similarity NPC97667
0.7619 Intermediate Similarity NPC171207
0.7619 Intermediate Similarity NPC90614
0.7616 Intermediate Similarity NPC327031
0.76 Intermediate Similarity NPC472556
0.7597 Intermediate Similarity NPC229545
0.7597 Intermediate Similarity NPC248265
0.7597 Intermediate Similarity NPC134685
0.7597 Intermediate Similarity NPC11588
0.7594 Intermediate Similarity NPC469509
0.7584 Intermediate Similarity NPC477468
0.7582 Intermediate Similarity NPC51602
0.7582 Intermediate Similarity NPC470153
0.7576 Intermediate Similarity NPC46269
0.7576 Intermediate Similarity NPC106395
0.7571 Intermediate Similarity NPC476033
0.7571 Intermediate Similarity NPC79608
0.7568 Intermediate Similarity NPC77493
0.7568 Intermediate Similarity NPC224491

  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 NPC217673 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
0.76 Intermediate Similarity NPD7236 Approved
0.7557 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.7518 Intermediate Similarity NPD5740 Clinical (unspecified phase)
0.7518 Intermediate Similarity NPD6085 Phase 2
0.7483 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7463 Intermediate Similarity NPD2629 Approved
0.7463 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7422 Intermediate Similarity NPD6647 Phase 2
0.7355 Intermediate Similarity NPD7239 Suspended
0.7348 Intermediate Similarity NPD6371 Approved
0.7273 Intermediate Similarity NPD5647 Approved
0.7273 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2182 Approved
0.7211 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD4628 Phase 3
0.7066 Intermediate Similarity NPD7799 Discontinued
0.7029 Intermediate Similarity NPD4198 Discontinued
0.7007 Intermediate Similarity NPD7008 Discontinued
0.6972 Remote Similarity NPD7457 Clinical (unspecified phase)
0.697 Remote Similarity NPD164 Approved
0.6963 Remote Similarity NPD2067 Discontinued
0.6933 Remote Similarity NPD7057 Phase 3
0.6933 Remote Similarity NPD7058 Phase 2
0.6923 Remote Similarity NPD6287 Discontinued
0.6912 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6908 Remote Similarity NPD2799 Discontinued
0.6901 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6894 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6887 Remote Similarity NPD6653 Approved
0.6866 Remote Similarity NPD6685 Approved
0.6857 Remote Similarity NPD9493 Approved
0.6846 Remote Similarity NPD9495 Approved
0.6842 Remote Similarity NPD1237 Approved
0.6835 Remote Similarity NPD5951 Approved
0.6818 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6806 Remote Similarity NPD4806 Approved
0.6806 Remote Similarity NPD4807 Approved
0.6794 Remote Similarity NPD1238 Approved
0.6792 Remote Similarity NPD6273 Approved
0.6783 Remote Similarity NPD5306 Approved
0.6783 Remote Similarity NPD5305 Approved
0.6767 Remote Similarity NPD1931 Clinical (unspecified phase)
0.6767 Remote Similarity NPD1930 Approved
0.6767 Remote Similarity NPD1929 Approved
0.6761 Remote Similarity NPD7741 Discontinued
0.6733 Remote Similarity NPD3764 Approved
0.6711 Remote Similarity NPD6355 Discontinued
0.6705 Remote Similarity NPD8434 Phase 2
0.6705 Remote Similarity NPD8368 Discontinued
0.6691 Remote Similarity NPD7094 Approved
0.6691 Remote Similarity NPD6858 Approved
0.6689 Remote Similarity NPD7961 Discontinued
0.6688 Remote Similarity NPD8166 Discontinued
0.6688 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6686 Remote Similarity NPD8407 Phase 2
0.6667 Remote Similarity NPD7458 Discontinued
0.6667 Remote Similarity NPD2066 Phase 3
0.6644 Remote Similarity NPD3663 Approved
0.6644 Remote Similarity NPD3664 Approved
0.6644 Remote Similarity NPD9717 Approved
0.6644 Remote Similarity NPD3661 Approved
0.6644 Remote Similarity NPD3662 Phase 3
0.6643 Remote Similarity NPD9545 Approved
0.6643 Remote Similarity NPD2652 Approved
0.6643 Remote Similarity NPD2650 Approved
0.6642 Remote Similarity NPD5765 Approved
0.6626 Remote Similarity NPD6599 Discontinued
0.6623 Remote Similarity NPD2569 Approved
0.6623 Remote Similarity NPD2567 Approved
0.6623 Remote Similarity NPD2313 Discontinued
0.6621 Remote Similarity NPD4136 Approved
0.6621 Remote Similarity NPD4135 Approved
0.6621 Remote Similarity NPD4106 Approved
0.662 Remote Similarity NPD694 Clinical (unspecified phase)
0.6619 Remote Similarity NPD1609 Clinical (unspecified phase)
0.6609 Remote Similarity NPD7685 Pre-registration
0.6606 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6603 Remote Similarity NPD6005 Phase 3
0.6603 Remote Similarity NPD6004 Phase 3
0.6603 Remote Similarity NPD6003 Clinical (unspecified phase)
0.6603 Remote Similarity NPD6002 Phase 3
0.6603 Remote Similarity NPD6006 Clinical (unspecified phase)
0.6603 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6601 Remote Similarity NPD447 Suspended
0.66 Remote Similarity NPD6832 Phase 2
0.6593 Remote Similarity NPD5909 Discontinued
0.6587 Remote Similarity NPD7075 Discontinued
0.6582 Remote Similarity NPD2575 Approved
0.6581 Remote Similarity NPD7305 Phase 1
0.6579 Remote Similarity NPD6663 Approved
0.6577 Remote Similarity NPD2798 Approved
0.6562 Remote Similarity NPD9258 Approved
0.6562 Remote Similarity NPD9256 Approved
0.6558 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6554 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6552 Remote Similarity NPD7163 Clinical (unspecified phase)
0.6544 Remote Similarity NPD5048 Discontinued
0.6543 Remote Similarity NPD5403 Approved
0.6538 Remote Similarity NPD2935 Discontinued
0.6538 Remote Similarity NPD5122 Clinical (unspecified phase)
0.6536 Remote Similarity NPD8361 Approved
0.6536 Remote Similarity NPD8360 Approved
0.6533 Remote Similarity NPD5736 Approved
0.6533 Remote Similarity NPD5204 Approved
0.6525 Remote Similarity NPD6010 Discontinued
0.6522 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6517 Remote Similarity NPD8424 Clinical (unspecified phase)
0.651 Remote Similarity NPD6362 Approved
0.6506 Remote Similarity NPD5760 Phase 2
0.6506 Remote Similarity NPD5761 Phase 2
0.65 Remote Similarity NPD6912 Phase 3
0.65 Remote Similarity NPD969 Suspended
0.6497 Remote Similarity NPD2346 Discontinued
0.6494 Remote Similarity NPD230 Phase 1
0.6489 Remote Similarity NPD1693 Approved
0.6483 Remote Similarity NPD4102 Approved
0.6483 Remote Similarity NPD4105 Approved
0.6471 Remote Similarity NPD7715 Approved
0.6471 Remote Similarity NPD7714 Approved
0.6467 Remote Similarity NPD5402 Approved
0.6463 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6462 Remote Similarity NPD1088 Approved
0.646 Remote Similarity NPD6799 Approved
0.6446 Remote Similarity NPD6801 Discontinued
0.6444 Remote Similarity NPD1932 Approved
0.6444 Remote Similarity NPD8435 Approved
0.6437 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6434 Remote Similarity NPD7115 Discovery
0.6433 Remote Similarity NPD5712 Approved
0.6433 Remote Similarity NPD7137 Phase 2
0.6425 Remote Similarity NPD8150 Discontinued
0.6424 Remote Similarity NPD4380 Phase 2
0.642 Remote Similarity NPD5401 Approved
0.6414 Remote Similarity NPD7009 Phase 2
0.6405 Remote Similarity NPD3268 Approved
0.6403 Remote Similarity NPD2329 Discontinued
0.64 Remote Similarity NPD2160 Approved
0.64 Remote Similarity NPD2159 Approved
0.64 Remote Similarity NPD2627 Approved
0.64 Remote Similarity NPD2628 Approved
0.64 Remote Similarity NPD2626 Approved
0.64 Remote Similarity NPD1203 Approved
0.64 Remote Similarity NPD2797 Approved
0.64 Remote Similarity NPD2625 Approved
0.6392 Remote Similarity NPD5763 Approved
0.6392 Remote Similarity NPD5762 Approved
0.6382 Remote Similarity NPD4617 Approved
0.6382 Remote Similarity NPD5203 Approved
0.6382 Remote Similarity NPD4620 Approved
0.6382 Remote Similarity NPD5201 Approved
0.6375 Remote Similarity NPD4110 Phase 3
0.6375 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6375 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6375 Remote Similarity NPD7003 Approved
0.6369 Remote Similarity NPD4308 Phase 3
0.6369 Remote Similarity NPD7033 Discontinued
0.6364 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6364 Remote Similarity NPD7713 Phase 3
0.6357 Remote Similarity NPD1317 Discontinued
0.6352 Remote Similarity NPD2424 Discontinued
0.6351 Remote Similarity NPD4216 Approved
0.6351 Remote Similarity NPD4218 Approved
0.6351 Remote Similarity NPD2608 Approved
0.6351 Remote Similarity NPD2609 Approved
0.6351 Remote Similarity NPD2611 Approved
0.6351 Remote Similarity NPD3131 Approved
0.6351 Remote Similarity NPD4217 Approved
0.6351 Remote Similarity NPD4215 Approved
0.6351 Remote Similarity NPD2610 Approved
0.6351 Remote Similarity NPD2612 Approved
0.6351 Remote Similarity NPD3132 Approved
0.6348 Remote Similarity NPD8313 Approved
0.6348 Remote Similarity NPD8312 Approved
0.6345 Remote Similarity NPD7610 Discontinued
0.634 Remote Similarity NPD7095 Approved
0.6335 Remote Similarity NPD6190 Approved
0.6333 Remote Similarity NPD1876 Approved
0.6333 Remote Similarity NPD5667 Approved
0.6331 Remote Similarity NPD9267 Approved
0.6331 Remote Similarity NPD9263 Approved
0.6331 Remote Similarity NPD9264 Approved
0.6328 Remote Similarity NPD6764 Approved
0.6328 Remote Similarity NPD6765 Approved
0.6327 Remote Similarity NPD5125 Phase 3
0.6327 Remote Similarity NPD5126 Approved
0.6324 Remote Similarity NPD8485 Approved
0.6323 Remote Similarity NPD5119 Approved
0.6323 Remote Similarity NPD5121 Approved
0.6323 Remote Similarity NPD5120 Approved
0.6319 Remote Similarity NPD7004 Clinical (unspecified phase)
0.6319 Remote Similarity NPD2533 Approved
0.6319 Remote Similarity NPD7157 Approved
0.6319 Remote Similarity NPD2534 Approved
0.6319 Remote Similarity NPD2532 Approved
0.6312 Remote Similarity NPD7421 Clinical (unspecified phase)
0.631 Remote Similarity NPD7819 Suspended
0.6309 Remote Similarity NPD3972 Approved
0.6308 Remote Similarity NPD1086 Approved
0.6308 Remote Similarity NPD1090 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