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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: NPC313668

*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. 417.6 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 11873.4 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 1662.6 nM PMID[495351]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. Potency n.a. 8332.8 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 52.6 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 10.5 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 3.0 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 20931.0 nM PMID[495351]
NPT2 Others Unspecified Potency n.a. 41.8 nM PMID[495351]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 90.23 % PMID[495352]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 9.557 % PMID[495353]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = 2.4 % PMID[495354]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 = 380.0 nM PMID[495354]
NPT22224 CELL-LINE Vero C1008 Chlorocebus sabaeus CC50 = 0.0 nM PMID[495354]
NPT27 Others Unspecified Selectivity index = 0.0 n.a. PMID[495354]

☑ 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 NPC313668 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 NPC315836
0.8879 High Similarity NPC297945
0.8879 High Similarity NPC126897
0.8673 High Similarity NPC170880
0.8585 High Similarity NPC476740
0.8585 High Similarity NPC476738
0.8571 High Similarity NPC309398
0.8509 High Similarity NPC183353
0.8509 High Similarity NPC469812
0.8491 Intermediate Similarity NPC231271
0.8491 Intermediate Similarity NPC470519
0.8407 Intermediate Similarity NPC93688
0.8407 Intermediate Similarity NPC109603
0.8396 Intermediate Similarity NPC473816
0.8396 Intermediate Similarity NPC475367
0.8396 Intermediate Similarity NPC474581
0.8365 Intermediate Similarity NPC83895
0.8365 Intermediate Similarity NPC187761
0.8365 Intermediate Similarity NPC255592
0.8365 Intermediate Similarity NPC261377
0.8365 Intermediate Similarity NPC308567
0.8302 Intermediate Similarity NPC313569
0.8269 Intermediate Similarity NPC40812
0.8257 Intermediate Similarity NPC193765
0.8257 Intermediate Similarity NPC473807
0.8241 Intermediate Similarity NPC472749
0.8241 Intermediate Similarity NPC472751
0.8148 Intermediate Similarity NPC469869
0.8148 Intermediate Similarity NPC472748
0.8095 Intermediate Similarity NPC266842
0.8087 Intermediate Similarity NPC475309
0.8077 Intermediate Similarity NPC36954
0.8056 Intermediate Similarity NPC472747
0.8056 Intermediate Similarity NPC472750
0.7983 Intermediate Similarity NPC318135
0.7982 Intermediate Similarity NPC181145
0.7981 Intermediate Similarity NPC71589
0.7981 Intermediate Similarity NPC472198
0.7963 Intermediate Similarity NPC472754
0.7961 Intermediate Similarity NPC472199
0.7946 Intermediate Similarity NPC46407
0.7946 Intermediate Similarity NPC83005
0.7909 Intermediate Similarity NPC478038
0.7895 Intermediate Similarity NPC311592
0.7895 Intermediate Similarity NPC75167
0.789 Intermediate Similarity NPC472755
0.7885 Intermediate Similarity NPC478037
0.7885 Intermediate Similarity NPC320089
0.7885 Intermediate Similarity NPC476300
0.7885 Intermediate Similarity NPC475912
0.7885 Intermediate Similarity NPC478036
0.7881 Intermediate Similarity NPC470829
0.7881 Intermediate Similarity NPC473228
0.787 Intermediate Similarity NPC472753
0.7864 Intermediate Similarity NPC313670
0.7864 Intermediate Similarity NPC474761
0.7864 Intermediate Similarity NPC476004
0.7863 Intermediate Similarity NPC122971
0.7833 Intermediate Similarity NPC470922
0.783 Intermediate Similarity NPC476315
0.7818 Intermediate Similarity NPC475676
0.7818 Intermediate Similarity NPC220964
0.781 Intermediate Similarity NPC256368
0.7807 Intermediate Similarity NPC174836
0.7798 Intermediate Similarity NPC13171
0.7798 Intermediate Similarity NPC149371
0.7798 Intermediate Similarity NPC195510
0.7797 Intermediate Similarity NPC48692
0.7797 Intermediate Similarity NPC473130
0.7788 Intermediate Similarity NPC470373
0.7788 Intermediate Similarity NPC30515
0.7788 Intermediate Similarity NPC470379
0.7788 Intermediate Similarity NPC184463
0.7788 Intermediate Similarity NPC472197
0.7787 Intermediate Similarity NPC245094
0.7778 Intermediate Similarity NPC469870
0.7778 Intermediate Similarity NPC469871
0.7778 Intermediate Similarity NPC13710
0.7768 Intermediate Similarity NPC475960
0.7757 Intermediate Similarity NPC472290
0.7748 Intermediate Similarity NPC127609
0.7748 Intermediate Similarity NPC315070
0.7736 Intermediate Similarity NPC270013
0.7736 Intermediate Similarity NPC14961
0.7731 Intermediate Similarity NPC170084
0.7731 Intermediate Similarity NPC476204
0.7727 Intermediate Similarity NPC4620
0.7727 Intermediate Similarity NPC475945
0.7727 Intermediate Similarity NPC197736
0.7727 Intermediate Similarity NPC475871
0.7706 Intermediate Similarity NPC475157
0.7706 Intermediate Similarity NPC471637
0.7706 Intermediate Similarity NPC475655
0.7706 Intermediate Similarity NPC2313
0.7706 Intermediate Similarity NPC47880
0.7706 Intermediate Similarity NPC154132
0.7706 Intermediate Similarity NPC57586
0.7705 Intermediate Similarity NPC470780
0.7699 Intermediate Similarity NPC15218
0.7692 Intermediate Similarity NPC51004
0.7692 Intermediate Similarity NPC473968
0.7685 Intermediate Similarity NPC203627
0.768 Intermediate Similarity NPC316915
0.7679 Intermediate Similarity NPC254538
0.7679 Intermediate Similarity NPC474285
0.7672 Intermediate Similarity NPC475537
0.7672 Intermediate Similarity NPC308858
0.7664 Intermediate Similarity NPC54731
0.7661 Intermediate Similarity NPC173347
0.7658 Intermediate Similarity NPC100487
0.7658 Intermediate Similarity NPC472756
0.7652 Intermediate Similarity NPC312498
0.7652 Intermediate Similarity NPC473849
0.7647 Intermediate Similarity NPC476150
0.7647 Intermediate Similarity NPC476127
0.7642 Intermediate Similarity NPC81386
0.7642 Intermediate Similarity NPC474035
0.7636 Intermediate Similarity NPC473596
0.7636 Intermediate Similarity NPC474747
0.7615 Intermediate Similarity NPC288876
0.7611 Intermediate Similarity NPC55972
0.7611 Intermediate Similarity NPC327286
0.7611 Intermediate Similarity NPC169888
0.7611 Intermediate Similarity NPC474664
0.7611 Intermediate Similarity NPC233379
0.7611 Intermediate Similarity NPC14862
0.7607 Intermediate Similarity NPC259306
0.7607 Intermediate Similarity NPC470628
0.7607 Intermediate Similarity NPC474046
0.76 Intermediate Similarity NPC319719
0.76 Intermediate Similarity NPC473679
0.76 Intermediate Similarity NPC231240
0.76 Intermediate Similarity NPC196874
0.76 Intermediate Similarity NPC324933
0.76 Intermediate Similarity NPC475177
0.76 Intermediate Similarity NPC183816
0.76 Intermediate Similarity NPC475444
0.76 Intermediate Similarity NPC322904
0.76 Intermediate Similarity NPC233223
0.7596 Intermediate Similarity NPC307411
0.7593 Intermediate Similarity NPC475332
0.7586 Intermediate Similarity NPC474410
0.7586 Intermediate Similarity NPC293658
0.7583 Intermediate Similarity NPC46570
0.7581 Intermediate Similarity NPC476966
0.7573 Intermediate Similarity NPC86005
0.7573 Intermediate Similarity NPC477959
0.757 Intermediate Similarity NPC471142
0.7568 Intermediate Similarity NPC267869
0.7568 Intermediate Similarity NPC69171
0.7568 Intermediate Similarity NPC118761
0.7568 Intermediate Similarity NPC234304
0.7568 Intermediate Similarity NPC284929
0.7568 Intermediate Similarity NPC474165
0.7568 Intermediate Similarity NPC197541
0.7565 Intermediate Similarity NPC287311
0.7563 Intermediate Similarity NPC313802
0.7563 Intermediate Similarity NPC476529
0.7563 Intermediate Similarity NPC67917
0.7563 Intermediate Similarity NPC475775
0.7563 Intermediate Similarity NPC314268
0.7563 Intermediate Similarity NPC477515
0.7547 Intermediate Similarity NPC81419
0.7547 Intermediate Similarity NPC238090
0.7547 Intermediate Similarity NPC472195
0.7547 Intermediate Similarity NPC212486
0.7547 Intermediate Similarity NPC472196
0.7547 Intermediate Similarity NPC179746
0.7545 Intermediate Similarity NPC154127
0.7545 Intermediate Similarity NPC474742
0.7545 Intermediate Similarity NPC476611
0.7544 Intermediate Similarity NPC143706
0.7544 Intermediate Similarity NPC118225
0.7544 Intermediate Similarity NPC472534
0.7542 Intermediate Similarity NPC471145
0.7542 Intermediate Similarity NPC471146
0.7542 Intermediate Similarity NPC474483
0.7524 Intermediate Similarity NPC478004
0.7524 Intermediate Similarity NPC158388
0.7524 Intermediate Similarity NPC177668
0.7524 Intermediate Similarity NPC478003
0.7523 Intermediate Similarity NPC471144
0.7523 Intermediate Similarity NPC187268
0.7522 Intermediate Similarity NPC194620
0.7522 Intermediate Similarity NPC324327
0.7522 Intermediate Similarity NPC72813
0.7522 Intermediate Similarity NPC326994
0.7522 Intermediate Similarity NPC474421
0.7521 Intermediate Similarity NPC472274
0.7521 Intermediate Similarity NPC107493
0.7521 Intermediate Similarity NPC469877
0.7521 Intermediate Similarity NPC473231
0.7521 Intermediate Similarity NPC470919
0.752 Intermediate Similarity NPC300655
0.752 Intermediate Similarity NPC222951
0.752 Intermediate Similarity NPC473838
0.752 Intermediate Similarity NPC311178
0.752 Intermediate Similarity NPC475389
0.752 Intermediate Similarity NPC43589
0.75 Intermediate Similarity NPC180722

  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 NPC313668 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
0.8879 High Similarity NPD8413 Clinical (unspecified phase)
0.8673 High Similarity NPD8513 Phase 3
0.8509 High Similarity NPD8515 Approved
0.8509 High Similarity NPD8517 Approved
0.8509 High Similarity NPD8516 Approved
0.7961 Intermediate Similarity NPD7983 Approved
0.7851 Intermediate Similarity NPD8074 Phase 3
0.7685 Intermediate Similarity NPD8029 Clinical (unspecified phase)
0.7524 Intermediate Similarity NPD46 Approved
0.7524 Intermediate Similarity NPD6698 Approved
0.752 Intermediate Similarity NPD8390 Approved
0.752 Intermediate Similarity NPD8392 Approved
0.752 Intermediate Similarity NPD8391 Approved
0.75 Intermediate Similarity NPD7839 Suspended
0.748 Intermediate Similarity NPD8451 Approved
0.7456 Intermediate Similarity NPD6686 Approved
0.7419 Intermediate Similarity NPD8448 Approved
0.7398 Intermediate Similarity NPD8340 Approved
0.7398 Intermediate Similarity NPD8341 Approved
0.7398 Intermediate Similarity NPD8342 Approved
0.7398 Intermediate Similarity NPD8299 Approved
0.7317 Intermediate Similarity NPD7829 Approved
0.7317 Intermediate Similarity NPD7830 Approved
0.7295 Intermediate Similarity NPD8444 Approved
0.7222 Intermediate Similarity NPD5778 Approved
0.7222 Intermediate Similarity NPD5779 Approved
0.7217 Intermediate Similarity NPD7899 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD7319 Approved
0.7143 Intermediate Similarity NPD8133 Approved
0.7063 Intermediate Similarity NPD7507 Approved
0.704 Intermediate Similarity NPD8328 Phase 3
0.704 Intermediate Similarity NPD7642 Approved
0.7037 Intermediate Similarity NPD7838 Discovery
0.7034 Intermediate Similarity NPD6371 Approved
0.7016 Intermediate Similarity NPD8266 Approved
0.7016 Intermediate Similarity NPD8269 Approved
0.7016 Intermediate Similarity NPD8267 Approved
0.7016 Intermediate Similarity NPD8268 Approved
0.7009 Intermediate Similarity NPD5345 Clinical (unspecified phase)
0.6967 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6967 Remote Similarity NPD8137 Clinical (unspecified phase)
0.6967 Remote Similarity NPD7115 Discovery
0.6944 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6944 Remote Similarity NPD6101 Approved
0.6917 Remote Similarity NPD7966 Clinical (unspecified phase)
0.688 Remote Similarity NPD8274 Clinical (unspecified phase)
0.6842 Remote Similarity NPD8387 Clinical (unspecified phase)
0.6825 Remote Similarity NPD8080 Discontinued
0.6822 Remote Similarity NPD5786 Approved
0.6822 Remote Similarity NPD7736 Approved
0.6818 Remote Similarity NPD6411 Approved
0.68 Remote Similarity NPD8294 Approved
0.68 Remote Similarity NPD8377 Approved
0.6786 Remote Similarity NPD1698 Clinical (unspecified phase)
0.678 Remote Similarity NPD6412 Phase 2
0.6777 Remote Similarity NPD6053 Discontinued
0.6767 Remote Similarity NPD8415 Approved
0.6746 Remote Similarity NPD8033 Approved
0.6746 Remote Similarity NPD8296 Approved
0.6746 Remote Similarity NPD8380 Approved
0.6746 Remote Similarity NPD8335 Approved
0.6746 Remote Similarity NPD8379 Approved
0.6746 Remote Similarity NPD8378 Approved
0.6719 Remote Similarity NPD7492 Approved
0.6667 Remote Similarity NPD6616 Approved
0.6667 Remote Similarity NPD6054 Approved
0.6667 Remote Similarity NPD8273 Phase 1
0.6667 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6615 Remote Similarity NPD7078 Approved
0.6615 Remote Similarity NPD8293 Discontinued
0.6614 Remote Similarity NPD7503 Approved
0.6609 Remote Similarity NPD4225 Approved
0.6606 Remote Similarity NPD4251 Approved
0.6606 Remote Similarity NPD4250 Approved
0.6604 Remote Similarity NPD4270 Approved
0.6604 Remote Similarity NPD6435 Approved
0.6604 Remote Similarity NPD4269 Approved
0.6577 Remote Similarity NPD5785 Approved
0.6574 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6562 Remote Similarity NPD6370 Approved
0.6549 Remote Similarity NPD5282 Discontinued
0.6542 Remote Similarity NPD7154 Phase 3
0.6535 Remote Similarity NPD6059 Approved
0.6535 Remote Similarity NPD6319 Approved
0.6514 Remote Similarity NPD4249 Approved
0.6509 Remote Similarity NPD5369 Approved
0.6508 Remote Similarity NPD7327 Approved
0.6508 Remote Similarity NPD7328 Approved
0.6508 Remote Similarity NPD7641 Discontinued
0.6496 Remote Similarity NPD5344 Discontinued
0.6484 Remote Similarity NPD6921 Approved
0.6484 Remote Similarity NPD6015 Approved
0.6484 Remote Similarity NPD6016 Approved
0.6457 Remote Similarity NPD7516 Approved
0.6441 Remote Similarity NPD8139 Approved
0.6441 Remote Similarity NPD8084 Approved
0.6441 Remote Similarity NPD8086 Approved
0.6441 Remote Similarity NPD8138 Approved
0.6441 Remote Similarity NPD8082 Approved
0.6441 Remote Similarity NPD8083 Approved
0.6441 Remote Similarity NPD8085 Approved
0.6434 Remote Similarity NPD5988 Approved
0.6422 Remote Similarity NPD5363 Approved
0.6415 Remote Similarity NPD4820 Approved
0.6415 Remote Similarity NPD5368 Approved
0.6415 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6415 Remote Similarity NPD4822 Approved
0.6415 Remote Similarity NPD4819 Approved
0.6415 Remote Similarity NPD4821 Approved
0.6415 Remote Similarity NPD4252 Approved
0.6414 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6387 Remote Similarity NPD8276 Approved
0.6387 Remote Similarity NPD8275 Approved
0.6372 Remote Similarity NPD7637 Suspended
0.6371 Remote Similarity NPD8297 Approved
0.6371 Remote Similarity NPD6882 Approved
0.6333 Remote Similarity NPD8081 Approved
0.6333 Remote Similarity NPD8170 Clinical (unspecified phase)
0.6299 Remote Similarity NPD6009 Approved
0.6281 Remote Similarity NPD8393 Approved
0.6271 Remote Similarity NPD7639 Approved
0.6271 Remote Similarity NPD7640 Approved
0.626 Remote Similarity NPD4061 Clinical (unspecified phase)
0.6241 Remote Similarity NPD8384 Approved
0.6239 Remote Similarity NPD5362 Discontinued
0.6226 Remote Similarity NPD4268 Approved
0.6226 Remote Similarity NPD4271 Approved
0.6226 Remote Similarity NPD5784 Clinical (unspecified phase)
0.619 Remote Similarity NPD4632 Approved
0.6186 Remote Similarity NPD7638 Approved
0.6182 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6176 Remote Similarity NPD7260 Phase 2
0.6172 Remote Similarity NPD7500 Approved
0.6134 Remote Similarity NPD6648 Approved
0.6098 Remote Similarity NPD8140 Approved
0.6098 Remote Similarity NPD8307 Discontinued
0.6087 Remote Similarity NPD4810 Clinical (unspecified phase)
0.608 Remote Similarity NPD5955 Clinical (unspecified phase)
0.608 Remote Similarity NPD6421 Discontinued
0.6074 Remote Similarity NPD8337 Approved
0.6074 Remote Similarity NPD6033 Approved
0.6074 Remote Similarity NPD8336 Approved
0.6053 Remote Similarity NPD5370 Suspended
0.6053 Remote Similarity NPD1695 Approved
0.6048 Remote Similarity NPD6881 Approved
0.6048 Remote Similarity NPD6899 Approved
0.6034 Remote Similarity NPD6399 Phase 3
0.6032 Remote Similarity NPD8130 Phase 1
0.6032 Remote Similarity NPD6650 Approved
0.6032 Remote Similarity NPD6649 Approved
0.6019 Remote Similarity NPD7329 Approved
0.6016 Remote Similarity NPD5739 Approved
0.6016 Remote Similarity NPD6675 Approved
0.6016 Remote Similarity NPD7128 Approved
0.6016 Remote Similarity NPD6402 Approved
0.6 Remote Similarity NPD6372 Approved
0.6 Remote Similarity NPD8306 Approved
0.6 Remote Similarity NPD8305 Approved
0.6 Remote Similarity NPD6373 Approved
0.5968 Remote Similarity NPD5697 Approved
0.5952 Remote Similarity NPD6883 Approved
0.5952 Remote Similarity NPD7102 Approved
0.5952 Remote Similarity NPD7290 Approved
0.5952 Remote Similarity NPD8087 Discontinued
0.5952 Remote Similarity NPD4634 Approved
0.5921 Remote Similarity NPD8414 Discontinued
0.592 Remote Similarity NPD7320 Approved
0.5906 Remote Similarity NPD6617 Approved
0.5906 Remote Similarity NPD7116 Clinical (unspecified phase)
0.5906 Remote Similarity NPD6847 Approved
0.5906 Remote Similarity NPD6869 Approved
0.5899 Remote Similarity NPD8338 Approved
0.5899 Remote Similarity NPD6845 Suspended
0.5896 Remote Similarity NPD7604 Phase 2
0.5887 Remote Similarity NPD6008 Approved
0.5882 Remote Similarity NPD4247 Clinical (unspecified phase)
0.5877 Remote Similarity NPD7524 Approved
0.5873 Remote Similarity NPD6013 Approved
0.5873 Remote Similarity NPD6012 Approved
0.5873 Remote Similarity NPD6014 Approved
0.587 Remote Similarity NPD5956 Approved
0.5865 Remote Similarity NPD5983 Phase 2
0.5847 Remote Similarity NPD7748 Approved
0.5841 Remote Similarity NPD6082 Clinical (unspecified phase)
0.5841 Remote Similarity NPD1694 Approved
0.584 Remote Similarity NPD5701 Approved
0.584 Remote Similarity NPD5954 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6083 Phase 2
0.5833 Remote Similarity NPD6084 Phase 2
0.5833 Remote Similarity NPD7902 Approved
0.5809 Remote Similarity NPD6336 Discontinued
0.5804 Remote Similarity NPD5332 Approved
0.5804 Remote Similarity NPD5331 Approved
0.5804 Remote Similarity NPD6110 Phase 1
0.5794 Remote Similarity NPD8039 Approved
0.5794 Remote Similarity NPD6011 Approved
0.5789 Remote Similarity NPD6422 Discontinued
0.5789 Remote Similarity NPD8345 Approved
0.5789 Remote Similarity NPD8347 Approved
0.5789 Remote Similarity NPD8346 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