Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC222146

*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
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 100000.0 nM PMID[448989]
NPT1007 Protein Complex GABA-A receptor; alpha-1/beta-2/gamma-2 Homo sapiens EC50 = 501187.23 nM PMID[448989]
NPT693 Organism Xenopus laevis Xenopus laevis EC50 = 100000.0 nM PMID[448989]
NPT35 Others n.a. CLogP = 5.1 n.a. PMID[448989]
NPT2 Others Unspecified EC50 = 100000.0 nM PMID[448990]

☑ 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 NPC222146 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
0.957 High Similarity NPC211885
0.9556 High Similarity NPC55903
0.9368 High Similarity NPC269212
0.9326 High Similarity NPC19680
0.9255 High Similarity NPC122005
0.9255 High Similarity NPC252821
0.9255 High Similarity NPC299762
0.9255 High Similarity NPC33675
0.9239 High Similarity NPC152415
0.9239 High Similarity NPC289769
0.9239 High Similarity NPC27323
0.9239 High Similarity NPC316301
0.9158 High Similarity NPC225506
0.914 High Similarity NPC144682
0.913 High Similarity NPC3358
0.913 High Similarity NPC162314
0.913 High Similarity NPC306884
0.913 High Similarity NPC147284
0.913 High Similarity NPC94139
0.913 High Similarity NPC210497
0.9121 High Similarity NPC192
0.9111 High Similarity NPC27974
0.9062 High Similarity NPC252105
0.9022 High Similarity NPC155908
0.9022 High Similarity NPC306074
0.8947 High Similarity NPC77492
0.8947 High Similarity NPC225464
0.8947 High Similarity NPC79241
0.8947 High Similarity NPC6597
0.8854 High Similarity NPC92730
0.8842 High Similarity NPC312132
0.8842 High Similarity NPC259512
0.883 High Similarity NPC245187
0.883 High Similarity NPC76938
0.8817 High Similarity NPC304541
0.8804 High Similarity NPC242240
0.8804 High Similarity NPC123273
0.8804 High Similarity NPC318325
0.8788 High Similarity NPC117115
0.8788 High Similarity NPC47284
0.8778 High Similarity NPC150837
0.8776 High Similarity NPC108497
0.8763 High Similarity NPC72729
0.875 High Similarity NPC474073
0.8737 High Similarity NPC32714
0.8737 High Similarity NPC8392
0.8725 High Similarity NPC13482
0.87 High Similarity NPC21594
0.87 High Similarity NPC477814
0.87 High Similarity NPC310456
0.87 High Similarity NPC53740
0.8696 High Similarity NPC113460
0.8696 High Similarity NPC25493
0.8687 High Similarity NPC120719
0.8687 High Similarity NPC272029
0.8641 High Similarity NPC176279
0.8641 High Similarity NPC260323
0.8617 High Similarity NPC204210
0.8617 High Similarity NPC231150
0.8614 High Similarity NPC320439
0.8614 High Similarity NPC151477
0.8602 High Similarity NPC258219
0.8602 High Similarity NPC280347
0.8602 High Similarity NPC98772
0.8602 High Similarity NPC177420
0.8602 High Similarity NPC70436
0.8587 High Similarity NPC307235
0.8587 High Similarity NPC23167
0.8587 High Similarity NPC184169
0.8587 High Similarity NPC407
0.8571 High Similarity NPC129373
0.8571 High Similarity NPC248396
0.8571 High Similarity NPC48730
0.8558 High Similarity NPC98372
0.8558 High Similarity NPC250323
0.8557 High Similarity NPC152097
0.8544 High Similarity NPC141782
0.8542 High Similarity NPC274678
0.8529 High Similarity NPC306295
0.8529 High Similarity NPC64586
0.8515 High Similarity NPC155072
0.8515 High Similarity NPC469913
0.8511 High Similarity NPC55561
0.85 High Similarity NPC475225
0.85 High Similarity NPC238696
0.8485 Intermediate Similarity NPC477685
0.8485 Intermediate Similarity NPC166313
0.8485 Intermediate Similarity NPC11280
0.8485 Intermediate Similarity NPC294186
0.8485 Intermediate Similarity NPC147310
0.8485 Intermediate Similarity NPC192032
0.8485 Intermediate Similarity NPC137415
0.8485 Intermediate Similarity NPC24407
0.8478 Intermediate Similarity NPC155393
0.8478 Intermediate Similarity NPC197783
0.8469 Intermediate Similarity NPC128723
0.8469 Intermediate Similarity NPC260775
0.8462 Intermediate Similarity NPC77772
0.8462 Intermediate Similarity NPC266937
0.8462 Intermediate Similarity NPC470770
0.8462 Intermediate Similarity NPC322753
0.8454 Intermediate Similarity NPC202986
0.8447 Intermediate Similarity NPC58865
0.8421 Intermediate Similarity NPC270547
0.8416 Intermediate Similarity NPC138942
0.8416 Intermediate Similarity NPC219286
0.8416 Intermediate Similarity NPC99557
0.84 Intermediate Similarity NPC24404
0.84 Intermediate Similarity NPC302219
0.84 Intermediate Similarity NPC94351
0.84 Intermediate Similarity NPC71002
0.84 Intermediate Similarity NPC168303
0.84 Intermediate Similarity NPC313030
0.84 Intermediate Similarity NPC53051
0.84 Intermediate Similarity NPC242342
0.84 Intermediate Similarity NPC222522
0.84 Intermediate Similarity NPC85479
0.84 Intermediate Similarity NPC106396
0.84 Intermediate Similarity NPC235762
0.84 Intermediate Similarity NPC146798
0.84 Intermediate Similarity NPC168829
0.84 Intermediate Similarity NPC471228
0.84 Intermediate Similarity NPC249828
0.8396 Intermediate Similarity NPC195922
0.8384 Intermediate Similarity NPC70677
0.8384 Intermediate Similarity NPC10588
0.8384 Intermediate Similarity NPC294741
0.8384 Intermediate Similarity NPC130756
0.8384 Intermediate Similarity NPC174911
0.8384 Intermediate Similarity NPC166761
0.8384 Intermediate Similarity NPC12931
0.8381 Intermediate Similarity NPC177962
0.8381 Intermediate Similarity NPC62867
0.8381 Intermediate Similarity NPC228425
0.837 Intermediate Similarity NPC286904
0.837 Intermediate Similarity NPC248817
0.837 Intermediate Similarity NPC175313
0.8367 Intermediate Similarity NPC32674
0.8367 Intermediate Similarity NPC475078
0.8367 Intermediate Similarity NPC156313
0.8365 Intermediate Similarity NPC132720
0.8351 Intermediate Similarity NPC26244
0.835 Intermediate Similarity NPC11554
0.835 Intermediate Similarity NPC68260
0.835 Intermediate Similarity NPC279887
0.8333 Intermediate Similarity NPC271440
0.8333 Intermediate Similarity NPC29373
0.8333 Intermediate Similarity NPC54765
0.8333 Intermediate Similarity NPC271274
0.8318 Intermediate Similarity NPC192948
0.8318 Intermediate Similarity NPC35797
0.8317 Intermediate Similarity NPC244513
0.8317 Intermediate Similarity NPC323810
0.8317 Intermediate Similarity NPC218879
0.8317 Intermediate Similarity NPC475580
0.8317 Intermediate Similarity NPC227458
0.8317 Intermediate Similarity NPC288411
0.8316 Intermediate Similarity NPC312304
0.83 Intermediate Similarity NPC51015
0.83 Intermediate Similarity NPC72947
0.83 Intermediate Similarity NPC284011
0.83 Intermediate Similarity NPC12221
0.8286 Intermediate Similarity NPC275627
0.8286 Intermediate Similarity NPC469912
0.8286 Intermediate Similarity NPC151537
0.8286 Intermediate Similarity NPC95716
0.8269 Intermediate Similarity NPC282855
0.8269 Intermediate Similarity NPC26013
0.8265 Intermediate Similarity NPC292730
0.8265 Intermediate Similarity NPC132271
0.8265 Intermediate Similarity NPC216520
0.8265 Intermediate Similarity NPC82664
0.8265 Intermediate Similarity NPC473388
0.8261 Intermediate Similarity NPC265146
0.8261 Intermediate Similarity NPC124436
0.8252 Intermediate Similarity NPC66834
0.8247 Intermediate Similarity NPC151715
0.8241 Intermediate Similarity NPC477137
0.8241 Intermediate Similarity NPC38893
0.8241 Intermediate Similarity NPC471668
0.8241 Intermediate Similarity NPC308311
0.8235 Intermediate Similarity NPC37802
0.8229 Intermediate Similarity NPC45040
0.8224 Intermediate Similarity NPC268160
0.8218 Intermediate Similarity NPC196479
0.8208 Intermediate Similarity NPC46940
0.8208 Intermediate Similarity NPC302371
0.819 Intermediate Similarity NPC224870
0.819 Intermediate Similarity NPC208229
0.8182 Intermediate Similarity NPC109955
0.8173 Intermediate Similarity NPC470039
0.8173 Intermediate Similarity NPC95344
0.8165 Intermediate Similarity NPC172219
0.8165 Intermediate Similarity NPC304510
0.8165 Intermediate Similarity NPC477136
0.8155 Intermediate Similarity NPC12640
0.8155 Intermediate Similarity NPC201662
0.8155 Intermediate Similarity NPC99836
0.8148 Intermediate Similarity NPC469719
0.8148 Intermediate Similarity NPC147179

  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 NPC222146 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
0.9239 High Similarity NPD1432 Clinical (unspecified phase)
0.914 High Similarity NPD1809 Phase 2
0.8958 High Similarity NPD289 Clinical (unspecified phase)
0.8936 High Similarity NPD844 Approved
0.8925 High Similarity NPD845 Approved
0.8842 High Similarity NPD288 Approved
0.8469 Intermediate Similarity NPD3020 Approved
0.8351 Intermediate Similarity NPD2859 Approved
0.8351 Intermediate Similarity NPD2860 Approved
0.8333 Intermediate Similarity NPD1444 Approved
0.8333 Intermediate Similarity NPD1445 Approved
0.8261 Intermediate Similarity NPD111 Approved
0.8247 Intermediate Similarity NPD2933 Approved
0.8247 Intermediate Similarity NPD2934 Approved
0.8218 Intermediate Similarity NPD9500 Approved
0.8095 Intermediate Similarity NPD4750 Phase 3
0.8095 Intermediate Similarity NPD1792 Phase 2
0.8095 Intermediate Similarity NPD3021 Approved
0.8095 Intermediate Similarity NPD3022 Approved
0.8077 Intermediate Similarity NPD2342 Discontinued
0.8056 Intermediate Similarity NPD1793 Approved
0.8056 Intermediate Similarity NPD1791 Approved
0.8037 Intermediate Similarity NPD7635 Approved
0.7944 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7941 Intermediate Similarity NPD846 Approved
0.7941 Intermediate Similarity NPD940 Approved
0.7928 Intermediate Similarity NPD3091 Approved
0.7798 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7788 Intermediate Similarity NPD3019 Approved
0.7788 Intermediate Similarity NPD2932 Approved
0.7788 Intermediate Similarity NPD4059 Approved
0.7788 Intermediate Similarity NPD1751 Approved
0.767 Intermediate Similarity NPD1242 Phase 1
0.7652 Intermediate Similarity NPD3092 Approved
0.7632 Intermediate Similarity NPD4589 Approved
0.7544 Intermediate Similarity NPD4093 Discontinued
0.75 Intermediate Similarity NPD5350 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD5351 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD6671 Approved
0.7478 Intermediate Similarity NPD3095 Discontinued
0.7477 Intermediate Similarity NPD2229 Approved
0.7477 Intermediate Similarity NPD2228 Approved
0.7477 Intermediate Similarity NPD2234 Approved
0.7458 Intermediate Similarity NPD6696 Suspended
0.7456 Intermediate Similarity NPD7330 Discontinued
0.7455 Intermediate Similarity NPD228 Approved
0.7453 Intermediate Similarity NPD9610 Approved
0.7453 Intermediate Similarity NPD9608 Approved
0.7444 Intermediate Similarity NPD9087 Approved
0.7395 Intermediate Similarity NPD3094 Phase 2
0.7391 Intermediate Similarity NPD4235 Clinical (unspecified phase)
0.7391 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7373 Intermediate Similarity NPD1755 Approved
0.7373 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD2195 Approved
0.7333 Intermediate Similarity NPD2194 Approved
0.7328 Intermediate Similarity NPD2286 Discontinued
0.7328 Intermediate Similarity NPD4626 Approved
0.7304 Intermediate Similarity NPD5303 Approved
0.7304 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD5304 Approved
0.7281 Intermediate Similarity NPD7636 Approved
0.7273 Intermediate Similarity NPD5736 Approved
0.7273 Intermediate Similarity NPD3637 Approved
0.7273 Intermediate Similarity NPD3635 Approved
0.7273 Intermediate Similarity NPD3636 Approved
0.7265 Intermediate Similarity NPD2688 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD3143 Discontinued
0.7257 Intermediate Similarity NPD497 Approved
0.7257 Intermediate Similarity NPD9618 Approved
0.7257 Intermediate Similarity NPD9614 Approved
0.7232 Intermediate Similarity NPD9377 Approved
0.7232 Intermediate Similarity NPD9379 Approved
0.7213 Intermediate Similarity NPD2605 Approved
0.7213 Intermediate Similarity NPD2606 Approved
0.7204 Intermediate Similarity NPD9294 Approved
0.7196 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD7157 Approved
0.719 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD3028 Approved
0.7168 Intermediate Similarity NPD1398 Phase 1
0.7168 Intermediate Similarity NPD496 Approved
0.7168 Intermediate Similarity NPD495 Approved
0.7168 Intermediate Similarity NPD498 Approved
0.7154 Intermediate Similarity NPD5155 Approved
0.7154 Intermediate Similarity NPD5156 Approved
0.7143 Intermediate Similarity NPD3070 Discontinued
0.7143 Intermediate Similarity NPD9273 Approved
0.713 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD9088 Approved
0.7119 Intermediate Similarity NPD3023 Approved
0.7119 Intermediate Similarity NPD3026 Approved
0.7097 Intermediate Similarity NPD6410 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD3024 Approved
0.7094 Intermediate Similarity NPD3025 Approved
0.7083 Intermediate Similarity NPD4749 Approved
0.7073 Intermediate Similarity NPD3595 Approved
0.7073 Intermediate Similarity NPD3594 Approved
0.7069 Intermediate Similarity NPD9615 Approved
0.7069 Intermediate Similarity NPD9616 Approved
0.7069 Intermediate Similarity NPD9613 Approved
0.7059 Intermediate Similarity NPD1201 Approved
0.7049 Intermediate Similarity NPD4624 Approved
0.704 Intermediate Similarity NPD6663 Approved
0.7027 Intermediate Similarity NPD2684 Approved
0.7018 Intermediate Similarity NPD5283 Phase 1
0.7016 Intermediate Similarity NPD4625 Phase 3
0.7009 Intermediate Similarity NPD316 Approved
0.7 Intermediate Similarity NPD968 Approved
0.7 Intermediate Similarity NPD2230 Approved
0.7 Intermediate Similarity NPD2233 Approved
0.7 Intermediate Similarity NPD2232 Approved
0.6984 Remote Similarity NPD3620 Phase 2
0.6984 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6983 Remote Similarity NPD405 Clinical (unspecified phase)
0.6983 Remote Similarity NPD7340 Approved
0.6972 Remote Similarity NPD9244 Approved
0.6967 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6964 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6957 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6957 Remote Similarity NPD475 Phase 2
0.6949 Remote Similarity NPD1651 Approved
0.6949 Remote Similarity NPD5691 Approved
0.6949 Remote Similarity NPD1357 Approved
0.6942 Remote Similarity NPD1669 Approved
0.693 Remote Similarity NPD1138 Approved
0.6907 Remote Similarity NPD9093 Approved
0.6903 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6897 Remote Similarity NPD256 Approved
0.6897 Remote Similarity NPD255 Approved
0.6897 Remote Similarity NPD709 Approved
0.6891 Remote Similarity NPD1778 Approved
0.6885 Remote Similarity NPD1283 Approved
0.6875 Remote Similarity NPD4097 Suspended
0.6855 Remote Similarity NPD4208 Discontinued
0.6855 Remote Similarity NPD4212 Discontinued
0.6852 Remote Similarity NPD1616 Discontinued
0.685 Remote Similarity NPD4060 Phase 1
0.685 Remote Similarity NPD6346 Approved
0.6842 Remote Similarity NPD1137 Approved
0.6842 Remote Similarity NPD1139 Approved
0.6837 Remote Similarity NPD9089 Approved
0.6833 Remote Similarity NPD3496 Discontinued
0.6829 Remote Similarity NPD1470 Approved
0.6827 Remote Similarity NPD159 Clinical (unspecified phase)
0.6803 Remote Similarity NPD5327 Phase 3
0.68 Remote Similarity NPD4207 Discontinued
0.68 Remote Similarity NPD5734 Clinical (unspecified phase)
0.6789 Remote Similarity NPD4817 Approved
0.6789 Remote Similarity NPD4818 Approved
0.6786 Remote Similarity NPD290 Approved
0.6783 Remote Similarity NPD7843 Approved
0.6783 Remote Similarity NPD821 Approved
0.678 Remote Similarity NPD16 Approved
0.678 Remote Similarity NPD856 Approved
0.6774 Remote Similarity NPD6584 Phase 3
0.6769 Remote Similarity NPD7742 Approved
0.6769 Remote Similarity NPD7743 Approved
0.675 Remote Similarity NPD2667 Approved
0.675 Remote Similarity NPD2668 Approved
0.675 Remote Similarity NPD9381 Approved
0.675 Remote Similarity NPD5238 Clinical (unspecified phase)
0.675 Remote Similarity NPD9384 Approved
0.6746 Remote Similarity NPD7095 Approved
0.6726 Remote Similarity NPD6831 Clinical (unspecified phase)
0.6721 Remote Similarity NPD1608 Approved
0.672 Remote Similarity NPD2861 Phase 2
0.6719 Remote Similarity NPD4140 Approved
0.6699 Remote Similarity NPD9295 Approved
0.6694 Remote Similarity NPD1981 Approved
0.6694 Remote Similarity NPD1133 Approved
0.6694 Remote Similarity NPD1134 Approved
0.6694 Remote Similarity NPD1135 Approved
0.6694 Remote Similarity NPD1131 Approved
0.6694 Remote Similarity NPD1164 Approved
0.6694 Remote Similarity NPD1129 Approved
0.6694 Remote Similarity NPD3053 Approved
0.6694 Remote Similarity NPD1980 Approved
0.6694 Remote Similarity NPD3055 Approved
0.6694 Remote Similarity NPD1983 Approved
0.6693 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5585 Approved
0.6667 Remote Similarity NPD179 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2629 Approved
0.6667 Remote Similarity NPD5735 Approved
0.6667 Remote Similarity NPD5451 Approved
0.6667 Remote Similarity NPD9622 Approved
0.6667 Remote Similarity NPD5951 Approved
0.6667 Remote Similarity NPD1088 Approved
0.6641 Remote Similarity NPD4248 Discontinued
0.664 Remote Similarity NPD859 Approved
0.664 Remote Similarity NPD858 Approved
0.664 Remote Similarity NPD257 Approved
0.664 Remote Similarity NPD258 Approved
0.664 Remote Similarity NPD599 Approved
0.664 Remote Similarity NPD602 Approved
0.6639 Remote Similarity NPD318 Approved
0.6639 Remote Similarity NPD1611 Approved
0.6639 Remote Similarity NPD1281 Approved
0.6639 Remote Similarity NPD1610 Phase 2

  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