Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC238696

*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 = 130.0 nM PMID[541834]
NPT183 Individual Protein Arachidonate 5-lipoxygenase Rattus norvegicus IC50 = 130.0 nM PMID[541835]
NPT4747 Protein Family Cyclooxygenase Bos taurus IC50 = 3000.0 nM PMID[541834]
NPT32 Organism Mus musculus Mus musculus Inhibition = 73.0 % PMID[541834]

☑ 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 NPC238696 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
0.9505 High Similarity NPC58865
0.9314 High Similarity NPC314187
0.93 High Similarity NPC117115
0.9278 High Similarity NPC156313
0.9231 High Similarity NPC46940
0.9143 High Similarity NPC715
0.9135 High Similarity NPC95716
0.9135 High Similarity NPC151537
0.9118 High Similarity NPC151477
0.9057 High Similarity NPC195922
0.9057 High Similarity NPC249270
0.902 High Similarity NPC21594
0.901 High Similarity NPC272029
0.898 High Similarity NPC312132
0.898 High Similarity NPC259512
0.8969 High Similarity NPC245187
0.8962 High Similarity NPC322239
0.8911 High Similarity NPC233827
0.8911 High Similarity NPC168393
0.8889 High Similarity NPC32674
0.8889 High Similarity NPC6597
0.8889 High Similarity NPC79241
0.8868 High Similarity NPC250323
0.8866 High Similarity NPC271440
0.8857 High Similarity NPC132720
0.8835 High Similarity NPC54765
0.88 High Similarity NPC33675
0.88 High Similarity NPC299762
0.8774 High Similarity NPC176279
0.8774 High Similarity NPC260323
0.8763 High Similarity NPC231150
0.8738 High Similarity NPC138942
0.8727 High Similarity NPC63010
0.8725 High Similarity NPC168829
0.8713 High Similarity NPC72729
0.8692 High Similarity NPC471179
0.8679 High Similarity NPC13482
0.8679 High Similarity NPC141782
0.8667 High Similarity NPC95344
0.8667 High Similarity NPC11554
0.8654 High Similarity NPC67250
0.8649 High Similarity NPC176893
0.8641 High Similarity NPC288411
0.8641 High Similarity NPC254965
0.8641 High Similarity NPC327811
0.8636 High Similarity NPC299180
0.8627 High Similarity NPC51015
0.8627 High Similarity NPC252105
0.8627 High Similarity NPC12221
0.8624 High Similarity NPC469719
0.8611 High Similarity NPC321589
0.8586 High Similarity NPC289769
0.8586 High Similarity NPC76938
0.8545 High Similarity NPC92
0.8545 High Similarity NPC469663
0.8532 High Similarity NPC107240
0.8529 High Similarity NPC174911
0.8529 High Similarity NPC211885
0.8519 High Similarity NPC302371
0.8515 High Similarity NPC77492
0.8505 High Similarity NPC296683
0.8505 High Similarity NPC224870
0.85 High Similarity NPC32714
0.85 High Similarity NPC8392
0.85 High Similarity NPC222146
0.85 High Similarity NPC274678
0.8496 Intermediate Similarity NPC277798
0.8496 Intermediate Similarity NPC100108
0.8491 Intermediate Similarity NPC233835
0.8491 Intermediate Similarity NPC174981
0.8485 Intermediate Similarity NPC55903
0.8482 Intermediate Similarity NPC151197
0.8476 Intermediate Similarity NPC271274
0.8468 Intermediate Similarity NPC477136
0.8462 Intermediate Similarity NPC475225
0.8462 Intermediate Similarity NPC475580
0.8455 Intermediate Similarity NPC246760
0.8455 Intermediate Similarity NPC84999
0.8455 Intermediate Similarity NPC35797
0.8455 Intermediate Similarity NPC192948
0.8454 Intermediate Similarity NPC19680
0.8454 Intermediate Similarity NPC27974
0.844 Intermediate Similarity NPC117846
0.8431 Intermediate Similarity NPC122005
0.8431 Intermediate Similarity NPC252821
0.8426 Intermediate Similarity NPC77772
0.8426 Intermediate Similarity NPC266937
0.8426 Intermediate Similarity NPC224527
0.8426 Intermediate Similarity NPC469912
0.8426 Intermediate Similarity NPC470770
0.8411 Intermediate Similarity NPC19808
0.8411 Intermediate Similarity NPC202647
0.8411 Intermediate Similarity NPC33728
0.84 Intermediate Similarity NPC128062
0.84 Intermediate Similarity NPC152415
0.8396 Intermediate Similarity NPC320439
0.8393 Intermediate Similarity NPC328694
0.8384 Intermediate Similarity NPC306074
0.8384 Intermediate Similarity NPC204210
0.8384 Intermediate Similarity NPC128645
0.8381 Intermediate Similarity NPC47284
0.8378 Intermediate Similarity NPC308311
0.8378 Intermediate Similarity NPC471668
0.8378 Intermediate Similarity NPC261973
0.8378 Intermediate Similarity NPC38893
0.8378 Intermediate Similarity NPC477137
0.8378 Intermediate Similarity NPC219112
0.8367 Intermediate Similarity NPC70436
0.8365 Intermediate Similarity NPC235762
0.8365 Intermediate Similarity NPC471228
0.8365 Intermediate Similarity NPC269212
0.8365 Intermediate Similarity NPC108497
0.8364 Intermediate Similarity NPC268160
0.8351 Intermediate Similarity NPC407
0.8351 Intermediate Similarity NPC307235
0.835 Intermediate Similarity NPC225506
0.8349 Intermediate Similarity NPC62867
0.8349 Intermediate Similarity NPC177962
0.8348 Intermediate Similarity NPC176208
0.8333 Intermediate Similarity NPC129176
0.8333 Intermediate Similarity NPC225464
0.8318 Intermediate Similarity NPC64586
0.8318 Intermediate Similarity NPC262365
0.8317 Intermediate Similarity NPC144682
0.8304 Intermediate Similarity NPC304510
0.8304 Intermediate Similarity NPC172219
0.8304 Intermediate Similarity NPC470760
0.8302 Intermediate Similarity NPC53740
0.8302 Intermediate Similarity NPC310456
0.83 Intermediate Similarity NPC162314
0.83 Intermediate Similarity NPC306884
0.83 Intermediate Similarity NPC147284
0.83 Intermediate Similarity NPC94139
0.83 Intermediate Similarity NPC3358
0.83 Intermediate Similarity NPC210497
0.8288 Intermediate Similarity NPC147179
0.8286 Intermediate Similarity NPC102216
0.8283 Intermediate Similarity NPC192
0.8273 Intermediate Similarity NPC317869
0.8273 Intermediate Similarity NPC263753
0.8269 Intermediate Similarity NPC477685
0.8257 Intermediate Similarity NPC476632
0.8257 Intermediate Similarity NPC165770
0.8257 Intermediate Similarity NPC4493
0.8257 Intermediate Similarity NPC322753
0.8257 Intermediate Similarity NPC225679
0.8252 Intermediate Similarity NPC92730
0.8247 Intermediate Similarity NPC155393
0.8246 Intermediate Similarity NPC103916
0.8235 Intermediate Similarity NPC202986
0.823 Intermediate Similarity NPC471671
0.8224 Intermediate Similarity NPC66834
0.8214 Intermediate Similarity NPC308828
0.8214 Intermediate Similarity NPC115808
0.8208 Intermediate Similarity NPC471350
0.8208 Intermediate Similarity NPC219286
0.8208 Intermediate Similarity NPC99557
0.8205 Intermediate Similarity NPC61685
0.82 Intermediate Similarity NPC45040
0.82 Intermediate Similarity NPC304541
0.8198 Intermediate Similarity NPC471534
0.819 Intermediate Similarity NPC297057
0.819 Intermediate Similarity NPC71094
0.8182 Intermediate Similarity NPC43525
0.8182 Intermediate Similarity NPC228425
0.8182 Intermediate Similarity NPC166995
0.8174 Intermediate Similarity NPC259703
0.8174 Intermediate Similarity NPC32322
0.8174 Intermediate Similarity NPC241001
0.8173 Intermediate Similarity NPC48730
0.8173 Intermediate Similarity NPC248396
0.8173 Intermediate Similarity NPC129373
0.8173 Intermediate Similarity NPC294741
0.8165 Intermediate Similarity NPC44732
0.8158 Intermediate Similarity NPC93071
0.8158 Intermediate Similarity NPC469644
0.8158 Intermediate Similarity NPC126002
0.8155 Intermediate Similarity NPC152097
0.8148 Intermediate Similarity NPC306295
0.8144 Intermediate Similarity NPC286904
0.8144 Intermediate Similarity NPC150837
0.8142 Intermediate Similarity NPC16030
0.8137 Intermediate Similarity NPC26244
0.8131 Intermediate Similarity NPC155072
0.8125 Intermediate Similarity NPC283169
0.8119 Intermediate Similarity NPC29373
0.8113 Intermediate Similarity NPC323810
0.8113 Intermediate Similarity NPC227458
0.8113 Intermediate Similarity NPC244513
0.8113 Intermediate Similarity NPC218879
0.8108 Intermediate Similarity NPC35344
0.8108 Intermediate Similarity NPC141003
0.8108 Intermediate Similarity NPC23804
0.8095 Intermediate Similarity NPC100340
0.8095 Intermediate Similarity NPC143659
0.8095 Intermediate Similarity NPC80800
0.8091 Intermediate Similarity NPC308689
0.8087 Intermediate Similarity NPC478121
0.8081 Intermediate Similarity NPC199567
0.8077 Intermediate Similarity NPC260775

  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 NPC238696 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
0.95 High Similarity NPD2342 Discontinued
0.9231 High Similarity NPD7635 Approved
0.898 High Similarity NPD288 Approved
0.8878 High Similarity NPD844 Approved
0.8673 High Similarity NPD845 Approved
0.8364 Intermediate Similarity NPD497 Approved
0.835 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.8317 Intermediate Similarity NPD1809 Phase 2
0.8273 Intermediate Similarity NPD495 Approved
0.8273 Intermediate Similarity NPD498 Approved
0.8273 Intermediate Similarity NPD496 Approved
0.8252 Intermediate Similarity NPD3020 Approved
0.8137 Intermediate Similarity NPD2859 Approved
0.8137 Intermediate Similarity NPD2860 Approved
0.8087 Intermediate Similarity NPD2286 Discontinued
0.8073 Intermediate Similarity NPD4750 Phase 3
0.8053 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD2933 Approved
0.8039 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.8039 Intermediate Similarity NPD2934 Approved
0.8019 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7909 Intermediate Similarity NPD1792 Phase 2
0.7909 Intermediate Similarity NPD3021 Approved
0.7909 Intermediate Similarity NPD3022 Approved
0.7869 Intermediate Similarity NPD4625 Phase 3
0.7815 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7797 Intermediate Similarity NPD1201 Approved
0.7759 Intermediate Similarity NPD3091 Approved
0.7692 Intermediate Similarity NPD4093 Discontinued
0.7677 Intermediate Similarity NPD111 Approved
0.7664 Intermediate Similarity NPD1242 Phase 1
0.7652 Intermediate Similarity NPD709 Approved
0.7647 Intermediate Similarity NPD1611 Approved
0.7636 Intermediate Similarity NPD1445 Approved
0.7636 Intermediate Similarity NPD1444 Approved
0.7632 Intermediate Similarity NPD1398 Phase 1
0.7627 Intermediate Similarity NPD3019 Approved
0.7627 Intermediate Similarity NPD2932 Approved
0.7627 Intermediate Similarity NPD4626 Approved
0.7627 Intermediate Similarity NPD1751 Approved
0.7627 Intermediate Similarity NPD4059 Approved
0.7607 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD1283 Approved
0.7593 Intermediate Similarity NPD846 Approved
0.7593 Intermediate Similarity NPD940 Approved
0.7542 Intermediate Similarity NPD1651 Approved
0.7541 Intermediate Similarity NPD1470 Approved
0.7523 Intermediate Similarity NPD9500 Approved
0.75 Intermediate Similarity NPD1616 Discontinued
0.75 Intermediate Similarity NPD3092 Approved
0.7479 Intermediate Similarity NPD4589 Approved
0.7478 Intermediate Similarity NPD4869 Clinical (unspecified phase)
0.7458 Intermediate Similarity NPD5303 Approved
0.7458 Intermediate Similarity NPD5304 Approved
0.7436 Intermediate Similarity NPD7340 Approved
0.7355 Intermediate Similarity NPD1281 Approved
0.735 Intermediate Similarity NPD6671 Approved
0.7333 Intermediate Similarity NPD3095 Discontinued
0.7317 Intermediate Similarity NPD6696 Suspended
0.7311 Intermediate Similarity NPD7330 Discontinued
0.7304 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7266 Intermediate Similarity NPD4060 Phase 1
0.7265 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD3094 Phase 2
0.7252 Intermediate Similarity NPD5404 Approved
0.7252 Intermediate Similarity NPD5406 Approved
0.7252 Intermediate Similarity NPD5405 Approved
0.7252 Intermediate Similarity NPD5408 Approved
0.725 Intermediate Similarity NPD5691 Approved
0.7236 Intermediate Similarity NPD1669 Approved
0.7231 Intermediate Similarity NPD7718 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD2195 Approved
0.72 Intermediate Similarity NPD2194 Approved
0.7179 Intermediate Similarity NPD2229 Approved
0.7179 Intermediate Similarity NPD2228 Approved
0.7179 Intermediate Similarity NPD2234 Approved
0.7179 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7176 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD5155 Approved
0.7165 Intermediate Similarity NPD5156 Approved
0.7154 Intermediate Similarity NPD4097 Suspended
0.7143 Intermediate Similarity NPD3636 Approved
0.7143 Intermediate Similarity NPD5736 Approved
0.7143 Intermediate Similarity NPD3637 Approved
0.7143 Intermediate Similarity NPD3635 Approved
0.7131 Intermediate Similarity NPD1980 Approved
0.7131 Intermediate Similarity NPD1981 Approved
0.7131 Intermediate Similarity NPD1983 Approved
0.712 Intermediate Similarity NPD1164 Approved
0.712 Intermediate Similarity NPD4339 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD1791 Approved
0.7119 Intermediate Similarity NPD1793 Approved
0.7097 Intermediate Similarity NPD4749 Approved
0.7087 Intermediate Similarity NPD2606 Approved
0.7087 Intermediate Similarity NPD2605 Approved
0.7063 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD3028 Approved
0.7018 Intermediate Similarity NPD968 Approved
0.7016 Intermediate Similarity NPD2233 Approved
0.7016 Intermediate Similarity NPD2232 Approved
0.7016 Intermediate Similarity NPD2230 Approved
0.7009 Intermediate Similarity NPD228 Approved
0.7 Intermediate Similarity NPD9273 Approved
0.6992 Remote Similarity NPD3023 Approved
0.6992 Remote Similarity NPD3026 Approved
0.6991 Remote Similarity NPD9610 Approved
0.6991 Remote Similarity NPD9608 Approved
0.6975 Remote Similarity NPD5951 Approved
0.6967 Remote Similarity NPD3024 Approved
0.6967 Remote Similarity NPD1710 Approved
0.6967 Remote Similarity NPD3025 Approved
0.6953 Remote Similarity NPD3594 Approved
0.6953 Remote Similarity NPD3595 Approved
0.694 Remote Similarity NPD2346 Discontinued
0.6935 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6935 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6935 Remote Similarity NPD1610 Phase 2
0.6929 Remote Similarity NPD4624 Approved
0.6923 Remote Similarity NPD6663 Approved
0.6917 Remote Similarity NPD6387 Discontinued
0.6907 Remote Similarity NPD9087 Approved
0.6891 Remote Similarity NPD5283 Phase 1
0.6884 Remote Similarity NPD2421 Approved
0.6884 Remote Similarity NPD2420 Approved
0.6884 Remote Similarity NPD7390 Discontinued
0.6875 Remote Similarity NPD2861 Phase 2
0.6869 Remote Similarity NPD9294 Approved
0.686 Remote Similarity NPD7636 Approved
0.6846 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6842 Remote Similarity NPD179 Clinical (unspecified phase)
0.6838 Remote Similarity NPD5698 Clinical (unspecified phase)
0.6835 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6833 Remote Similarity NPD9614 Approved
0.6833 Remote Similarity NPD9618 Approved
0.6829 Remote Similarity NPD3443 Approved
0.6829 Remote Similarity NPD3444 Approved
0.6829 Remote Similarity NPD3445 Approved
0.6829 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6829 Remote Similarity NPD4235 Clinical (unspecified phase)
0.6807 Remote Similarity NPD9377 Approved
0.6807 Remote Similarity NPD1138 Approved
0.6807 Remote Similarity NPD9379 Approved
0.6791 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6788 Remote Similarity NPD7003 Approved
0.6765 Remote Similarity NPD4256 Phase 2
0.6765 Remote Similarity NPD4257 Approved
0.6759 Remote Similarity NPD1239 Approved
0.6748 Remote Similarity NPD2227 Clinical (unspecified phase)
0.6748 Remote Similarity NPD1548 Phase 1
0.6746 Remote Similarity NPD1608 Approved
0.6742 Remote Similarity NPD2979 Phase 3
0.6742 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6742 Remote Similarity NPD3620 Phase 2
0.6723 Remote Similarity NPD1137 Approved
0.6723 Remote Similarity NPD1139 Approved
0.672 Remote Similarity NPD3143 Discontinued
0.672 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6718 Remote Similarity NPD2028 Clinical (unspecified phase)
0.6718 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6693 Remote Similarity NPD1755 Approved
0.6693 Remote Similarity NPD5327 Phase 3
0.6692 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6692 Remote Similarity NPD4908 Phase 1
0.6667 Remote Similarity NPD9616 Approved
0.6667 Remote Similarity NPD9613 Approved
0.6667 Remote Similarity NPD7743 Approved
0.6667 Remote Similarity NPD4817 Approved
0.6667 Remote Similarity NPD4818 Approved
0.6667 Remote Similarity NPD6584 Phase 3
0.6667 Remote Similarity NPD290 Approved
0.6667 Remote Similarity NPD7742 Approved
0.6667 Remote Similarity NPD6090 Discontinued
0.6667 Remote Similarity NPD9615 Approved
0.6667 Remote Similarity NPD7644 Approved
0.6643 Remote Similarity NPD7041 Phase 2
0.6643 Remote Similarity NPD7040 Clinical (unspecified phase)
0.664 Remote Similarity NPD7163 Clinical (unspecified phase)
0.664 Remote Similarity NPD1778 Approved
0.664 Remote Similarity NPD5125 Phase 3
0.664 Remote Similarity NPD5238 Clinical (unspecified phase)
0.664 Remote Similarity NPD5126 Approved
0.6634 Remote Similarity NPD9088 Approved
0.6618 Remote Similarity NPD1632 Clinical (unspecified phase)
0.6618 Remote Similarity NPD6099 Approved
0.6618 Remote Similarity NPD6100 Approved
0.6618 Remote Similarity NPD2935 Discontinued
0.6617 Remote Similarity NPD4140 Approved
0.6615 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6615 Remote Similarity NPD1712 Approved
0.6614 Remote Similarity NPD3070 Discontinued
0.6613 Remote Similarity NPD316 Approved
0.6609 Remote Similarity NPD4656 Approved
0.6609 Remote Similarity NPD4658 Approved
0.6607 Remote Similarity NPD1566 Phase 3
0.6607 Remote Similarity NPD1564 Approved
0.6607 Remote Similarity NPD1565 Approved
0.6594 Remote Similarity NPD2209 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