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: NPC315395

*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
NPT306 Cell Line PC-3 Homo sapiens FC = 0.262 n.a. PMID[520839]
NPT4115 Individual Protein Exportin-1 Homo sapiens IC50 = 1.0 nM PMID[520842]
NPT616 Cell Line MDCK Canis lupus familiaris CC50 > 880.0 nM PMID[520843]
NPT4115 Individual Protein Exportin-1 Homo sapiens IC50 = 151.0 nM PMID[520844]
NPT4115 Individual Protein Exportin-1 Homo sapiens Inhibition = 100.0 % PMID[520844]
NPT2 Others Unspecified EC50 = 8.22 nM PMID[520841]
NPT2 Others Unspecified TC50 = 0.02 uM PMID[520841]
NPT2 Others Unspecified Ratio CC50/EC50 > 4.0 n.a. PMID[520843]
NPT742 Organism Influenza A virus Influenza A virus EC50 = 180.0 nM PMID[520843]

☑ 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 NPC315395 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 NPC316426
0.9625 High Similarity NPC16488
0.8488 Intermediate Similarity NPC261380
0.8395 Intermediate Similarity NPC260396
0.837 Intermediate Similarity NPC473291
0.8353 Intermediate Similarity NPC85772
0.8315 Intermediate Similarity NPC212598
0.8295 Intermediate Similarity NPC86005
0.8191 Intermediate Similarity NPC161855
0.8182 Intermediate Similarity NPC261721
0.8182 Intermediate Similarity NPC234038
0.8161 Intermediate Similarity NPC31086
0.8095 Intermediate Similarity NPC315765
0.809 Intermediate Similarity NPC477959
0.8065 Intermediate Similarity NPC209355
0.8046 Intermediate Similarity NPC161045
0.8043 Intermediate Similarity NPC476049
0.8025 Intermediate Similarity NPC316185
0.8023 Intermediate Similarity NPC315731
0.8022 Intermediate Similarity NPC145666
0.8 Intermediate Similarity NPC151481
0.7978 Intermediate Similarity NPC116575
0.7976 Intermediate Similarity NPC316324
0.7976 Intermediate Similarity NPC315394
0.7955 Intermediate Similarity NPC14575
0.7955 Intermediate Similarity NPC196487
0.7935 Intermediate Similarity NPC32552
0.7912 Intermediate Similarity NPC115179
0.7912 Intermediate Similarity NPC307092
0.7912 Intermediate Similarity NPC51358
0.7912 Intermediate Similarity NPC106040
0.79 Intermediate Similarity NPC220155
0.7889 Intermediate Similarity NPC72513
0.7882 Intermediate Similarity NPC182292
0.7882 Intermediate Similarity NPC93763
0.7882 Intermediate Similarity NPC108816
0.7882 Intermediate Similarity NPC192006
0.7882 Intermediate Similarity NPC127526
0.7872 Intermediate Similarity NPC272050
0.7865 Intermediate Similarity NPC470755
0.7865 Intermediate Similarity NPC11804
0.7849 Intermediate Similarity NPC469692
0.7849 Intermediate Similarity NPC469645
0.7835 Intermediate Similarity NPC244456
0.7835 Intermediate Similarity NPC469657
0.7835 Intermediate Similarity NPC469851
0.7831 Intermediate Similarity NPC315843
0.7826 Intermediate Similarity NPC475879
0.7826 Intermediate Similarity NPC313670
0.7816 Intermediate Similarity NPC112868
0.7816 Intermediate Similarity NPC325031
0.7816 Intermediate Similarity NPC8538
0.7816 Intermediate Similarity NPC184208
0.7812 Intermediate Similarity NPC316598
0.7802 Intermediate Similarity NPC26078
0.7802 Intermediate Similarity NPC473658
0.7802 Intermediate Similarity NPC476805
0.78 Intermediate Similarity NPC469853
0.7791 Intermediate Similarity NPC139712
0.7778 Intermediate Similarity NPC164393
0.7778 Intermediate Similarity NPC475461
0.7778 Intermediate Similarity NPC122502
0.7778 Intermediate Similarity NPC469483
0.7778 Intermediate Similarity NPC305475
0.7766 Intermediate Similarity NPC53685
0.7766 Intermediate Similarity NPC121825
0.7766 Intermediate Similarity NPC65829
0.7765 Intermediate Similarity NPC320630
0.7765 Intermediate Similarity NPC7563
0.7765 Intermediate Similarity NPC116177
0.7755 Intermediate Similarity NPC473596
0.7753 Intermediate Similarity NPC158756
0.7753 Intermediate Similarity NPC141193
0.7753 Intermediate Similarity NPC474865
0.7753 Intermediate Similarity NPC70424
0.7753 Intermediate Similarity NPC243618
0.7753 Intermediate Similarity NPC96259
0.7742 Intermediate Similarity NPC300312
0.7742 Intermediate Similarity NPC261607
0.7742 Intermediate Similarity NPC111114
0.7727 Intermediate Similarity NPC26624
0.7727 Intermediate Similarity NPC471296
0.7711 Intermediate Similarity NPC215745
0.7711 Intermediate Similarity NPC238948
0.7711 Intermediate Similarity NPC287878
0.7711 Intermediate Similarity NPC12815
0.7708 Intermediate Similarity NPC53844
0.77 Intermediate Similarity NPC469852
0.7692 Intermediate Similarity NPC476079
0.7692 Intermediate Similarity NPC471738
0.7692 Intermediate Similarity NPC316138
0.7692 Intermediate Similarity NPC313658
0.7692 Intermediate Similarity NPC113370
0.7692 Intermediate Similarity NPC103743
0.7692 Intermediate Similarity NPC199382
0.7683 Intermediate Similarity NPC329904
0.7683 Intermediate Similarity NPC59558
0.7683 Intermediate Similarity NPC4299
0.7683 Intermediate Similarity NPC473361
0.7674 Intermediate Similarity NPC267231
0.7674 Intermediate Similarity NPC279532
0.767 Intermediate Similarity NPC475608
0.767 Intermediate Similarity NPC21713
0.767 Intermediate Similarity NPC474315
0.7667 Intermediate Similarity NPC125290
0.7667 Intermediate Similarity NPC474860
0.7667 Intermediate Similarity NPC471300
0.7667 Intermediate Similarity NPC255307
0.7667 Intermediate Similarity NPC474369
0.7667 Intermediate Similarity NPC165162
0.766 Intermediate Similarity NPC109406
0.766 Intermediate Similarity NPC159092
0.766 Intermediate Similarity NPC29798
0.766 Intermediate Similarity NPC282644
0.7647 Intermediate Similarity NPC205615
0.7647 Intermediate Similarity NPC16279
0.7647 Intermediate Similarity NPC256640
0.764 Intermediate Similarity NPC44261
0.764 Intermediate Similarity NPC40746
0.764 Intermediate Similarity NPC169575
0.7634 Intermediate Similarity NPC71533
0.7634 Intermediate Similarity NPC473448
0.7634 Intermediate Similarity NPC77337
0.7634 Intermediate Similarity NPC106510
0.7634 Intermediate Similarity NPC51486
0.7634 Intermediate Similarity NPC316228
0.7629 Intermediate Similarity NPC141191
0.7624 Intermediate Similarity NPC91034
0.7619 Intermediate Similarity NPC107654
0.7619 Intermediate Similarity NPC227396
0.7614 Intermediate Similarity NPC471325
0.7614 Intermediate Similarity NPC474980
0.7614 Intermediate Similarity NPC42470
0.7609 Intermediate Similarity NPC475819
0.7609 Intermediate Similarity NPC476803
0.7604 Intermediate Similarity NPC165332
0.7604 Intermediate Similarity NPC195645
0.7604 Intermediate Similarity NPC180722
0.76 Intermediate Similarity NPC309190
0.759 Intermediate Similarity NPC293114
0.7586 Intermediate Similarity NPC471299
0.7586 Intermediate Similarity NPC264227
0.7586 Intermediate Similarity NPC472965
0.7586 Intermediate Similarity NPC63649
0.7582 Intermediate Similarity NPC186332
0.7582 Intermediate Similarity NPC469910
0.7582 Intermediate Similarity NPC47220
0.7579 Intermediate Similarity NPC469632
0.7579 Intermediate Similarity NPC167219
0.7576 Intermediate Similarity NPC155332
0.7576 Intermediate Similarity NPC32577
0.7576 Intermediate Similarity NPC114540
0.7561 Intermediate Similarity NPC143396
0.7561 Intermediate Similarity NPC101622
0.7556 Intermediate Similarity NPC9868
0.7556 Intermediate Similarity NPC191476
0.7556 Intermediate Similarity NPC114979
0.7556 Intermediate Similarity NPC476804
0.7553 Intermediate Similarity NPC114172
0.7553 Intermediate Similarity NPC476084
0.7553 Intermediate Similarity NPC476075
0.7553 Intermediate Similarity NPC206679
0.7553 Intermediate Similarity NPC472814
0.7553 Intermediate Similarity NPC177037
0.7553 Intermediate Similarity NPC472705
0.7553 Intermediate Similarity NPC471324
0.7551 Intermediate Similarity NPC475053
0.7551 Intermediate Similarity NPC266955
0.7529 Intermediate Similarity NPC315552
0.7529 Intermediate Similarity NPC68624
0.7529 Intermediate Similarity NPC199445
0.7528 Intermediate Similarity NPC474291
0.7528 Intermediate Similarity NPC7414
0.7527 Intermediate Similarity NPC268298
0.7527 Intermediate Similarity NPC295312
0.7527 Intermediate Similarity NPC474844
0.7526 Intermediate Similarity NPC202705
0.7526 Intermediate Similarity NPC208094
0.7526 Intermediate Similarity NPC169205
0.7526 Intermediate Similarity NPC40812
0.7525 Intermediate Similarity NPC271269
0.75 Intermediate Similarity NPC478144
0.75 Intermediate Similarity NPC473283
0.75 Intermediate Similarity NPC72151
0.75 Intermediate Similarity NPC160138
0.75 Intermediate Similarity NPC300710
0.75 Intermediate Similarity NPC329345
0.75 Intermediate Similarity NPC115418
0.75 Intermediate Similarity NPC475526
0.75 Intermediate Similarity NPC312561
0.7477 Intermediate Similarity NPC475642
0.7476 Intermediate Similarity NPC228477
0.7476 Intermediate Similarity NPC137911
0.7476 Intermediate Similarity NPC475065
0.7476 Intermediate Similarity NPC47951
0.7475 Intermediate Similarity NPC115899
0.7474 Intermediate Similarity NPC115021
0.7474 Intermediate Similarity NPC248193
0.7474 Intermediate Similarity NPC475302
0.7474 Intermediate Similarity NPC242069

  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 NPC315395 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
0.8022 Intermediate Similarity NPD5785 Approved
0.7865 Intermediate Similarity NPD5363 Approved
0.7742 Intermediate Similarity NPD7983 Approved
0.766 Intermediate Similarity NPD5778 Approved
0.766 Intermediate Similarity NPD5779 Approved
0.7604 Intermediate Similarity NPD7839 Suspended
0.7528 Intermediate Similarity NPD4269 Approved
0.7528 Intermediate Similarity NPD5209 Approved
0.7528 Intermediate Similarity NPD4270 Approved
0.75 Intermediate Similarity NPD4252 Approved
0.7449 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD46 Approved
0.7447 Intermediate Similarity NPD7838 Discovery
0.7447 Intermediate Similarity NPD6698 Approved
0.7444 Intermediate Similarity NPD7154 Phase 3
0.7391 Intermediate Similarity NPD5786 Approved
0.734 Intermediate Similarity NPD6101 Approved
0.734 Intermediate Similarity NPD5764 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD8039 Approved
0.732 Intermediate Similarity NPD1698 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD5784 Clinical (unspecified phase)
0.7253 Intermediate Similarity NPD5362 Discontinued
0.7222 Intermediate Similarity NPD5369 Approved
0.7188 Intermediate Similarity NPD6411 Approved
0.7188 Intermediate Similarity NPD7637 Suspended
0.7174 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD4756 Discovery
0.7111 Intermediate Similarity NPD8259 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7115 Discovery
0.6931 Remote Similarity NPD4225 Approved
0.6923 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6916 Remote Similarity NPD6371 Approved
0.6837 Remote Similarity NPD4810 Clinical (unspecified phase)
0.6804 Remote Similarity NPD5370 Suspended
0.6792 Remote Similarity NPD7899 Clinical (unspecified phase)
0.679 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6774 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6774 Remote Similarity NPD6435 Approved
0.6739 Remote Similarity NPD4822 Approved
0.6739 Remote Similarity NPD4821 Approved
0.6739 Remote Similarity NPD4819 Approved
0.6739 Remote Similarity NPD4820 Approved
0.6737 Remote Similarity NPD1694 Approved
0.6706 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6703 Remote Similarity NPD4268 Approved
0.6703 Remote Similarity NPD4271 Approved
0.6702 Remote Similarity NPD5331 Approved
0.6702 Remote Similarity NPD5332 Approved
0.6697 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6667 Remote Similarity NPD4790 Discontinued
0.6667 Remote Similarity NPD6647 Phase 2
0.6609 Remote Similarity NPD8513 Phase 3
0.6562 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6559 Remote Similarity NPD5368 Approved
0.6549 Remote Similarity NPD7500 Approved
0.6548 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6545 Remote Similarity NPD8413 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7640 Approved
0.6538 Remote Similarity NPD6648 Approved
0.6538 Remote Similarity NPD7639 Approved
0.6535 Remote Similarity NPD7748 Approved
0.6496 Remote Similarity NPD7830 Approved
0.6496 Remote Similarity NPD7829 Approved
0.6476 Remote Similarity NPD5344 Discontinued
0.6466 Remote Similarity NPD8517 Approved
0.6466 Remote Similarity NPD8516 Approved
0.6466 Remote Similarity NPD8515 Approved
0.6442 Remote Similarity NPD7638 Approved
0.6429 Remote Similarity NPD4250 Approved
0.6429 Remote Similarity NPD4251 Approved
0.6422 Remote Similarity NPD6686 Approved
0.6395 Remote Similarity NPD7331 Phase 2
0.6374 Remote Similarity NPD8264 Approved
0.6373 Remote Similarity NPD5282 Discontinued
0.6346 Remote Similarity NPD7902 Approved
0.6339 Remote Similarity NPD6053 Discontinued
0.6337 Remote Similarity NPD7515 Phase 2
0.6327 Remote Similarity NPD4249 Approved
0.6325 Remote Similarity NPD8444 Approved
0.631 Remote Similarity NPD4194 Approved
0.631 Remote Similarity NPD4193 Approved
0.631 Remote Similarity NPD4191 Approved
0.631 Remote Similarity NPD4192 Approved
0.6275 Remote Similarity NPD6399 Phase 3
0.625 Remote Similarity NPD8273 Phase 1
0.6224 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6198 Remote Similarity NPD8074 Phase 3
0.619 Remote Similarity NPD6084 Phase 2
0.619 Remote Similarity NPD6083 Phase 2
0.6186 Remote Similarity NPD7739 Clinical (unspecified phase)
0.6186 Remote Similarity NPD6110 Phase 1
0.6163 Remote Similarity NPD3197 Phase 1
0.6162 Remote Similarity NPD7334 Approved
0.6162 Remote Similarity NPD6684 Approved
0.6162 Remote Similarity NPD5279 Phase 3
0.6162 Remote Similarity NPD5330 Approved
0.6162 Remote Similarity NPD7146 Approved
0.6162 Remote Similarity NPD6422 Discontinued
0.6162 Remote Similarity NPD6409 Approved
0.6162 Remote Similarity NPD7521 Approved
0.6147 Remote Similarity NPD5909 Discontinued
0.6139 Remote Similarity NPD7285 Clinical (unspecified phase)
0.6134 Remote Similarity NPD7624 Clinical (unspecified phase)
0.6134 Remote Similarity NPD7623 Phase 3
0.6126 Remote Similarity NPD6899 Approved
0.6126 Remote Similarity NPD6881 Approved
0.6106 Remote Similarity NPD8130 Phase 1
0.6102 Remote Similarity NPD7299 Clinical (unspecified phase)
0.6092 Remote Similarity NPD7341 Phase 2
0.6091 Remote Similarity NPD5048 Discontinued
0.6083 Remote Similarity NPD7642 Approved
0.6068 Remote Similarity NPD7641 Discontinued
0.6066 Remote Similarity NPD7746 Phase 1
0.6066 Remote Similarity NPD7747 Phase 1
0.6061 Remote Similarity NPD1696 Phase 3
0.6058 Remote Similarity NPD7900 Approved
0.6058 Remote Similarity NPD7901 Clinical (unspecified phase)
0.6053 Remote Similarity NPD8297 Approved
0.6047 Remote Similarity NPD2664 Clinical (unspecified phase)
0.6042 Remote Similarity NPD4695 Discontinued
0.604 Remote Similarity NPD7513 Clinical (unspecified phase)
0.604 Remote Similarity NPD5737 Approved
0.604 Remote Similarity NPD6903 Approved
0.604 Remote Similarity NPD6672 Approved
0.6036 Remote Similarity NPD5697 Approved
0.6023 Remote Similarity NPD6108 Clinical (unspecified phase)
0.6023 Remote Similarity NPD3704 Approved
0.6019 Remote Similarity NPD6079 Approved
0.6019 Remote Similarity NPD5284 Approved
0.6019 Remote Similarity NPD5281 Approved
0.6018 Remote Similarity NPD7102 Approved
0.6018 Remote Similarity NPD7290 Approved
0.6018 Remote Similarity NPD6883 Approved
0.6 Remote Similarity NPD3732 Approved
0.6 Remote Similarity NPD5695 Phase 3
0.6 Remote Similarity NPD7322 Clinical (unspecified phase)
0.5984 Remote Similarity NPD8451 Approved
0.5982 Remote Similarity NPD6011 Approved
0.598 Remote Similarity NPD1695 Approved
0.5965 Remote Similarity NPD6617 Approved
0.5965 Remote Similarity NPD6869 Approved
0.5965 Remote Similarity NPD6650 Approved
0.5965 Remote Similarity NPD6847 Approved
0.5965 Remote Similarity NPD6649 Approved
0.5963 Remote Similarity NPD7632 Discontinued
0.596 Remote Similarity NPD3665 Phase 1
0.596 Remote Similarity NPD3666 Approved
0.596 Remote Similarity NPD3133 Approved
0.596 Remote Similarity NPD4786 Approved
0.5946 Remote Similarity NPD6402 Approved
0.5946 Remote Similarity NPD5739 Approved
0.5946 Remote Similarity NPD7128 Approved
0.5946 Remote Similarity NPD6675 Approved
0.5943 Remote Similarity NPD4792 Clinical (unspecified phase)
0.5935 Remote Similarity NPD8448 Approved
0.5929 Remote Similarity NPD6014 Approved
0.5929 Remote Similarity NPD6013 Approved
0.5929 Remote Similarity NPD6012 Approved
0.5929 Remote Similarity NPD6413 Approved
0.592 Remote Similarity NPD5740 Clinical (unspecified phase)
0.592 Remote Similarity NPD6085 Phase 2
0.5918 Remote Similarity NPD3667 Approved
0.5913 Remote Similarity NPD6882 Approved
0.5905 Remote Similarity NPD5122 Clinical (unspecified phase)
0.5902 Remote Similarity NPD8341 Approved
0.5902 Remote Similarity NPD8299 Approved
0.5902 Remote Similarity NPD8342 Approved
0.5902 Remote Similarity NPD8340 Approved
0.5891 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5877 Remote Similarity NPD2067 Discontinued
0.5876 Remote Similarity NPD7514 Phase 3
0.5876 Remote Similarity NPD7332 Phase 2
0.5875 Remote Similarity NPD6927 Phase 3
0.5873 Remote Similarity NPD7260 Phase 2
0.5865 Remote Similarity NPD5694 Approved
0.5865 Remote Similarity NPD6050 Approved
0.5865 Remote Similarity NPD5693 Phase 1
0.5859 Remote Similarity NPD6695 Phase 3
0.5854 Remote Similarity NPD4266 Approved
0.5854 Remote Similarity NPD3194 Approved
0.5854 Remote Similarity NPD3195 Phase 2
0.5854 Remote Similarity NPD3196 Approved
0.5847 Remote Similarity NPD7505 Discontinued
0.5842 Remote Similarity NPD4623 Approved
0.5842 Remote Similarity NPD3618 Phase 1
0.5842 Remote Similarity NPD4519 Discontinued
0.5841 Remote Similarity NPD7320 Approved
0.5833 Remote Similarity NPD7145 Approved
0.5833 Remote Similarity NPD5696 Approved
0.5826 Remote Similarity NPD2181 Clinical (unspecified phase)
0.5825 Remote Similarity NPD5328 Approved
0.5818 Remote Similarity NPD5211 Phase 2
0.5816 Remote Similarity NPD6902 Approved
0.5812 Remote Similarity NPD6010 Discontinued
0.58 Remote Similarity NPD7338 Clinical (unspecified phase)
0.5794 Remote Similarity NPD5220 Clinical (unspecified phase)
0.5794 Remote Similarity NPD8392 Approved
0.5794 Remote Similarity NPD5222 Approved
0.5794 Remote Similarity NPD5221 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