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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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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC315411

*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
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus IC50 = 600000.0 nM PMID[464219]

☑ 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 NPC315411 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
0.9684 High Similarity NPC315061
0.7865 Intermediate Similarity NPC75609
0.7865 Intermediate Similarity NPC140284
0.7835 Intermediate Similarity NPC470900
0.7608 Intermediate Similarity NPC470901
0.7608 Intermediate Similarity NPC216507
0.7583 Intermediate Similarity NPC115282
0.7553 Intermediate Similarity NPC197881
0.7384 Intermediate Similarity NPC314254
0.7384 Intermediate Similarity NPC313966
0.7044 Intermediate Similarity NPC478030
0.7027 Intermediate Similarity NPC49195
0.7 Intermediate Similarity NPC477586
0.7 Intermediate Similarity NPC477590
0.7 Intermediate Similarity NPC477588
0.7 Intermediate Similarity NPC477585
0.6982 Remote Similarity NPC165964
0.6926 Remote Similarity NPC477589
0.6926 Remote Similarity NPC477587
0.6903 Remote Similarity NPC475196
0.6893 Remote Similarity NPC258048
0.6805 Remote Similarity NPC476830
0.6778 Remote Similarity NPC477218
0.6778 Remote Similarity NPC322800
0.6778 Remote Similarity NPC168135
0.6767 Remote Similarity NPC476827
0.6767 Remote Similarity NPC476826
0.6767 Remote Similarity NPC476831
0.6754 Remote Similarity NPC325683
0.6742 Remote Similarity NPC477219
0.6741 Remote Similarity NPC177432
0.6741 Remote Similarity NPC299035
0.6716 Remote Similarity NPC477516
0.6716 Remote Similarity NPC37924
0.6714 Remote Similarity NPC316110
0.6714 Remote Similarity NPC313587
0.6714 Remote Similarity NPC315893
0.6691 Remote Similarity NPC476828
0.668 Remote Similarity NPC315872
0.6678 Remote Similarity NPC314222
0.6678 Remote Similarity NPC196449
0.6667 Remote Similarity NPC161801
0.6654 Remote Similarity NPC196718
0.6604 Remote Similarity NPC478141
0.6597 Remote Similarity NPC152620
0.6593 Remote Similarity NPC102593
0.6568 Remote Similarity NPC476832
0.6534 Remote Similarity NPC178664
0.6503 Remote Similarity NPC53534
0.6484 Remote Similarity NPC194740
0.6468 Remote Similarity NPC323969
0.6466 Remote Similarity NPC91868
0.6466 Remote Similarity NPC63971
0.6458 Remote Similarity NPC205372
0.6454 Remote Similarity NPC58209
0.6418 Remote Similarity NPC312645
0.6418 Remote Similarity NPC79386
0.6416 Remote Similarity NPC101350
0.6416 Remote Similarity NPC470784
0.6397 Remote Similarity NPC314633
0.6394 Remote Similarity NPC131885
0.638 Remote Similarity NPC235685
0.6377 Remote Similarity NPC269367
0.6374 Remote Similarity NPC97746
0.6357 Remote Similarity NPC470785
0.6345 Remote Similarity NPC472436
0.6343 Remote Similarity NPC477979
0.634 Remote Similarity NPC14877
0.634 Remote Similarity NPC145178
0.634 Remote Similarity NPC475350
0.633 Remote Similarity NPC251036
0.6325 Remote Similarity NPC75179
0.6321 Remote Similarity NPC184680
0.6306 Remote Similarity NPC89508
0.6299 Remote Similarity NPC474183
0.629 Remote Similarity NPC166712
0.6283 Remote Similarity NPC16066
0.6274 Remote Similarity NPC138562
0.6273 Remote Similarity NPC309919
0.6272 Remote Similarity NPC141053
0.6268 Remote Similarity NPC160100
0.6268 Remote Similarity NPC188400
0.6268 Remote Similarity NPC316224
0.6268 Remote Similarity NPC140296
0.6263 Remote Similarity NPC473639
0.6259 Remote Similarity NPC260434
0.6259 Remote Similarity NPC322064
0.6254 Remote Similarity NPC148889
0.625 Remote Similarity NPC298436
0.625 Remote Similarity NPC313804
0.625 Remote Similarity NPC315804
0.6242 Remote Similarity NPC315499
0.6241 Remote Similarity NPC472435
0.6235 Remote Similarity NPC238242
0.6226 Remote Similarity NPC472286
0.6226 Remote Similarity NPC472287
0.622 Remote Similarity NPC96016
0.6218 Remote Similarity NPC122436
0.6215 Remote Similarity NPC26543
0.6211 Remote Similarity NPC291609
0.6209 Remote Similarity NPC186351
0.6206 Remote Similarity NPC240384
0.6194 Remote Similarity NPC67401
0.6192 Remote Similarity NPC34770
0.6192 Remote Similarity NPC182222
0.619 Remote Similarity NPC288987
0.619 Remote Similarity NPC215837
0.6189 Remote Similarity NPC132539
0.6189 Remote Similarity NPC472434
0.6182 Remote Similarity NPC314056
0.6175 Remote Similarity NPC124300
0.6173 Remote Similarity NPC153467
0.617 Remote Similarity NPC473187
0.6167 Remote Similarity NPC310618
0.6166 Remote Similarity NPC207620
0.6157 Remote Similarity NPC49051
0.6157 Remote Similarity NPC329631
0.6154 Remote Similarity NPC208364
0.6154 Remote Similarity NPC303658
0.6151 Remote Similarity NPC244543
0.6151 Remote Similarity NPC165599
0.6148 Remote Similarity NPC15801
0.6146 Remote Similarity NPC478012
0.6146 Remote Similarity NPC478011
0.6146 Remote Similarity NPC169716
0.614 Remote Similarity NPC85702
0.6128 Remote Similarity NPC472259
0.6127 Remote Similarity NPC478029
0.6126 Remote Similarity NPC314176
0.6122 Remote Similarity NPC18487
0.612 Remote Similarity NPC478013
0.6113 Remote Similarity NPC57453
0.6111 Remote Similarity NPC146418
0.6111 Remote Similarity NPC72715
0.6107 Remote Similarity NPC471979
0.6101 Remote Similarity NPC229893
0.609 Remote Similarity NPC317572
0.6085 Remote Similarity NPC119006
0.6085 Remote Similarity NPC217176
0.6085 Remote Similarity NPC469858
0.6082 Remote Similarity NPC14812
0.6082 Remote Similarity NPC473188
0.6082 Remote Similarity NPC244741
0.6082 Remote Similarity NPC473800
0.6078 Remote Similarity NPC297642
0.6078 Remote Similarity NPC475619
0.6078 Remote Similarity NPC260909
0.6078 Remote Similarity NPC39370
0.6077 Remote Similarity NPC165538
0.6069 Remote Similarity NPC173250
0.6067 Remote Similarity NPC257511
0.6064 Remote Similarity NPC256912
0.6064 Remote Similarity NPC473186
0.6062 Remote Similarity NPC189079
0.6062 Remote Similarity NPC153400
0.6058 Remote Similarity NPC305984
0.6058 Remote Similarity NPC472285
0.6056 Remote Similarity NPC478028
0.6049 Remote Similarity NPC168922
0.6048 Remote Similarity NPC203373
0.6048 Remote Similarity NPC10904
0.6047 Remote Similarity NPC185197
0.6042 Remote Similarity NPC63279
0.6041 Remote Similarity NPC329982
0.6036 Remote Similarity NPC235866
0.6029 Remote Similarity NPC473493
0.6027 Remote Similarity NPC133609
0.6023 Remote Similarity NPC472284
0.6022 Remote Similarity NPC122886
0.6022 Remote Similarity NPC321428
0.6019 Remote Similarity NPC477633
0.6015 Remote Similarity NPC123839
0.6014 Remote Similarity NPC471762
0.6014 Remote Similarity NPC314954
0.6007 Remote Similarity NPC471978
0.6007 Remote Similarity NPC328928
0.6007 Remote Similarity NPC207686
0.6007 Remote Similarity NPC473239
0.6 Remote Similarity NPC237901
0.6 Remote Similarity NPC249662
0.6 Remote Similarity NPC122427
0.6 Remote Similarity NPC34319
0.6 Remote Similarity NPC227824
0.6 Remote Similarity NPC329961
0.6 Remote Similarity NPC35042
0.6 Remote Similarity NPC195788
0.5993 Remote Similarity NPC101312
0.5993 Remote Similarity NPC41982
0.5993 Remote Similarity NPC473833
0.5993 Remote Similarity NPC128115
0.5993 Remote Similarity NPC150239
0.5985 Remote Similarity NPC315638
0.5985 Remote Similarity NPC314855
0.5985 Remote Similarity NPC313796
0.5985 Remote Similarity NPC313345
0.5984 Remote Similarity NPC161242
0.598 Remote Similarity NPC63109
0.5978 Remote Similarity NPC107077
0.5978 Remote Similarity NPC223791
0.5978 Remote Similarity NPC314270

  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 NPC315411 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
0.7351 Intermediate Similarity NPD3328 Phase 2
0.717 Intermediate Similarity NPD3074 Discontinued
0.7148 Intermediate Similarity NPD4898 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD8284 Discontinued
0.7059 Intermediate Similarity NPD5817 Discontinued
0.7049 Intermediate Similarity NPD7416 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD6495 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD6475 Phase 2
0.6827 Remote Similarity NPD7853 Phase 2
0.681 Remote Similarity NPD5857 Phase 3
0.6794 Remote Similarity NPD5443 Clinical (unspecified phase)
0.6778 Remote Similarity NPD7031 Phase 1
0.6767 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6756 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6749 Remote Similarity NPD3801 Clinical (unspecified phase)
0.6728 Remote Similarity NPD2951 Discontinued
0.6727 Remote Similarity NPD6205 Discontinued
0.6724 Remote Similarity NPD8107 Approved
0.6712 Remote Similarity NPD8108 Approved
0.668 Remote Similarity NPD6444 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7816 Clinical (unspecified phase)
0.6645 Remote Similarity NPD8253 Phase 3
0.6644 Remote Similarity NPD1955 Discontinued
0.6643 Remote Similarity NPD4369 Phase 2
0.662 Remote Similarity NPD5461 Discontinued
0.6616 Remote Similarity NPD3945 Discontinued
0.6608 Remote Similarity NPD1480 Clinical (unspecified phase)
0.6598 Remote Similarity NPD4569 Clinical (unspecified phase)
0.6576 Remote Similarity NPD6627 Discontinued
0.6561 Remote Similarity NPD8255 Phase 2
0.6558 Remote Similarity NPD3488 Phase 1
0.6554 Remote Similarity NPD6974 Phase 3
0.6526 Remote Similarity NPD8246 Approved
0.6526 Remote Similarity NPD8247 Approved
0.6522 Remote Similarity NPD3250 Phase 1
0.652 Remote Similarity NPD5479 Discontinued
0.6519 Remote Similarity NPD5922 Phase 3
0.6498 Remote Similarity NPD4368 Phase 2
0.6498 Remote Similarity NPD946 Discontinued
0.6497 Remote Similarity NPD7053 Clinical (unspecified phase)
0.6494 Remote Similarity NPD6247 Clinical (unspecified phase)
0.6493 Remote Similarity NPD5867 Clinical (unspecified phase)
0.6491 Remote Similarity NPD2311 Clinical (unspecified phase)
0.6477 Remote Similarity NPD7703 Clinical (unspecified phase)
0.6475 Remote Similarity NPD3507 Phase 2
0.6468 Remote Similarity NPD7180 Phase 3
0.6439 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6756 Phase 1
0.6426 Remote Similarity NPD4884 Discovery
0.6419 Remote Similarity NPD8061 Clinical (unspecified phase)
0.6418 Remote Similarity NPD1976 Approved
0.6408 Remote Similarity NPD4887 Discontinued
0.6404 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6393 Remote Similarity NPD2921 Clinical (unspecified phase)
0.639 Remote Similarity NPD4460 Clinical (unspecified phase)
0.6382 Remote Similarity NPD6023 Discontinued
0.638 Remote Similarity NPD8157 Clinical (unspecified phase)
0.6361 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6357 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6348 Remote Similarity NPD8116 Phase 3
0.6348 Remote Similarity NPD8117 Approved
0.6347 Remote Similarity NPD5850 Phase 3
0.6343 Remote Similarity NPD7403 Phase 1
0.6343 Remote Similarity NPD4667 Clinical (unspecified phase)
0.6341 Remote Similarity NPD5924 Discontinued
0.6335 Remote Similarity NPD1927 Discontinued
0.6335 Remote Similarity NPD2893 Phase 3
0.6331 Remote Similarity NPD4850 Phase 1
0.6319 Remote Similarity NPD5532 Phase 2
0.6318 Remote Similarity NPD7284 Clinical (unspecified phase)
0.6309 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6303 Remote Similarity NPD5483 Clinical (unspecified phase)
0.63 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6298 Remote Similarity NPD2779 Approved
0.6295 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6292 Remote Similarity NPD5416 Discontinued
0.6283 Remote Similarity NPD5293 Phase 2
0.6282 Remote Similarity NPD5022 Discontinued
0.6277 Remote Similarity NPD6173 Approved
0.6272 Remote Similarity NPD5482 Discontinued
0.6272 Remote Similarity NPD8101 Phase 3
0.6259 Remote Similarity NPD8160 Phase 2
0.6255 Remote Similarity NPD2081 Clinical (unspecified phase)
0.625 Remote Similarity NPD7924 Phase 2
0.625 Remote Similarity NPD7925 Phase 2
0.6241 Remote Similarity NPD3351 Approved
0.6237 Remote Similarity NPD8102 Discontinued
0.6237 Remote Similarity NPD1936 Clinical (unspecified phase)
0.6232 Remote Similarity NPD3263 Phase 3
0.6231 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6226 Remote Similarity NPD8489 Phase 1
0.6223 Remote Similarity NPD1659 Phase 1
0.6222 Remote Similarity NPD1638 Discovery
0.6218 Remote Similarity NPD7690 Clinical (unspecified phase)
0.6209 Remote Similarity NPD8430 Approved
0.6208 Remote Similarity NPD8096 Phase 3
0.6208 Remote Similarity NPD8097 Phase 3
0.6207 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6207 Remote Similarity NPD8463 Approved
0.6203 Remote Similarity NPD3350 Approved
0.6196 Remote Similarity NPD6246 Approved
0.6194 Remote Similarity NPD3392 Approved
0.6194 Remote Similarity NPD1166 Clinical (unspecified phase)
0.6192 Remote Similarity NPD7807 Clinical (unspecified phase)
0.6189 Remote Similarity NPD5749 Phase 2
0.6187 Remote Similarity NPD7226 Phase 3
0.6187 Remote Similarity NPD7681 Clinical (unspecified phase)
0.6187 Remote Similarity NPD7227 Phase 3
0.6186 Remote Similarity NPD4438 Approved
0.6183 Remote Similarity NPD2778 Approved
0.6182 Remote Similarity NPD6209 Approved
0.6182 Remote Similarity NPD8356 Approved
0.6181 Remote Similarity NPD8324 Phase 2
0.6175 Remote Similarity NPD6716 Phase 1
0.6173 Remote Similarity NPD8289 Discontinued
0.6171 Remote Similarity NPD7468 Clinical (unspecified phase)
0.6167 Remote Similarity NPD8100 Phase 3
0.6167 Remote Similarity NPD1224 Phase 2
0.6167 Remote Similarity NPD1225 Phase 2
0.6159 Remote Similarity NPD7198 Clinical (unspecified phase)
0.6157 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6151 Remote Similarity NPD7994 Phase 2
0.6146 Remote Similarity NPD7868 Clinical (unspecified phase)
0.6143 Remote Similarity NPD1867 Approved
0.6139 Remote Similarity NPD7872 Phase 2
0.6127 Remote Similarity NPD6825 Phase 1
0.6115 Remote Similarity NPD5640 Discontinued
0.6111 Remote Similarity NPD6397 Phase 3
0.6111 Remote Similarity NPD5750 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7929 Approved
0.6111 Remote Similarity NPD7928 Approved
0.6107 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6105 Remote Similarity NPD4130 Phase 3
0.6103 Remote Similarity NPD6525 Clinical (unspecified phase)
0.61 Remote Similarity NPD5459 Phase 2
0.6099 Remote Similarity NPD4373 Phase 2
0.6098 Remote Similarity NPD3264 Phase 3
0.6096 Remote Similarity NPD3844 Clinical (unspecified phase)
0.6095 Remote Similarity NPD4429 Discontinued
0.6095 Remote Similarity NPD5632 Approved
0.609 Remote Similarity NPD6324 Phase 1
0.609 Remote Similarity NPD6276 Discontinued
0.609 Remote Similarity NPD7214 Phase 3
0.6089 Remote Similarity NPD5452 Phase 2
0.6085 Remote Similarity NPD1505 Phase 2
0.6084 Remote Similarity NPD772 Phase 3
0.6078 Remote Similarity NPD8460 Approved
0.6078 Remote Similarity NPD8459 Approved
0.6074 Remote Similarity NPD5450 Discontinued
0.607 Remote Similarity NPD6558 Phase 1
0.607 Remote Similarity NPD4394 Clinical (unspecified phase)
0.6069 Remote Similarity NPD4896 Clinical (unspecified phase)
0.6063 Remote Similarity NPD4322 Discontinued
0.6055 Remote Similarity NPD8359 Phase 2
0.605 Remote Similarity NPD4952 Phase 3
0.6048 Remote Similarity NPD3986 Discontinued
0.6048 Remote Similarity NPD7215 Phase 2
0.6047 Remote Similarity NPD5116 Phase 1
0.6044 Remote Similarity NPD4679 Discontinued
0.6036 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6034 Remote Similarity NPD6450 Phase 2
0.6029 Remote Similarity NPD5866 Approved
0.6028 Remote Similarity NPD5273 Approved
0.6028 Remote Similarity NPD5271 Approved
0.6026 Remote Similarity NPD5509 Phase 1
0.6025 Remote Similarity NPD8421 Discontinued
0.6022 Remote Similarity NPD8322 Phase 2
0.6021 Remote Similarity NPD7921 Approved
0.6021 Remote Similarity NPD3756 Phase 1
0.602 Remote Similarity NPD6286 Phase 3
0.6016 Remote Similarity NPD1745 Approved
0.6015 Remote Similarity NPD7727 Phase 2
0.6013 Remote Similarity NPD8363 Approved
0.6013 Remote Similarity NPD7181 Phase 3
0.6013 Remote Similarity NPD8364 Approved
0.6007 Remote Similarity NPD8098 Approved
0.6007 Remote Similarity NPD7022 Phase 2
0.6007 Remote Similarity NPD3611 Phase 3
0.6 Remote Similarity NPD7711 Discontinued
0.6 Remote Similarity NPD8465 Approved
0.6 Remote Similarity NPD3006 Discontinued
0.6 Remote Similarity NPD8467 Approved
0.6 Remote Similarity NPD8466 Approved
0.6 Remote Similarity NPD8525 Approved
0.5993 Remote Similarity NPD7316 Discontinued
0.5993 Remote Similarity NPD3308 Approved
0.5993 Remote Similarity NPD4134 Clinical (unspecified phase)
0.5993 Remote Similarity NPD8479 Phase 2
0.5986 Remote Similarity NPD2783 Phase 2
0.5986 Remote Similarity NPD8370 Discontinued
0.5985 Remote Similarity NPD8403 Phase 1
0.5978 Remote Similarity NPD7878 Phase 2
0.5978 Remote Similarity NPD7941 Phase 3
0.5977 Remote Similarity NPD5228 Phase 3
0.5974 Remote Similarity NPD8365 Clinical (unspecified phase)
0.5972 Remote Similarity NPD1467 Approved
0.5972 Remote Similarity NPD1466 Phase 3
0.5971 Remote Similarity NPD7195 Clinical (unspecified phase)
0.5966 Remote Similarity NPD2777 Clinical (unspecified phase)
0.5966 Remote Similarity NPD5047 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