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: NPC19680

*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
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 63474.5 nM PubChem BioAssay data set
NPT35 Others n.a. Log PNalk = 0.32 n.a. PMID[507345]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PMID[507346]
NPT21 Organism Aspergillus niger Aspergillus niger log(1/C) = 3.26 n.a. PMID[507347]
NPT2 Others Unspecified Potency n.a. 389.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68729.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 12664.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 77115.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15386.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27361.6 nM PubChem BioAssay data set

☑ 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 NPC19680 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
0.9405 High Similarity NPC150837
0.9326 High Similarity NPC222146
0.9302 High Similarity NPC27974
0.9101 High Similarity NPC3358
0.9101 High Similarity NPC306884
0.9101 High Similarity NPC162314
0.9101 High Similarity NPC94139
0.9101 High Similarity NPC210497
0.9101 High Similarity NPC55903
0.9101 High Similarity NPC147284
0.9091 High Similarity NPC192
0.8989 High Similarity NPC204210
0.8989 High Similarity NPC231150
0.8977 High Similarity NPC70436
0.8953 High Similarity NPC248817
0.8925 High Similarity NPC211885
0.8851 High Similarity NPC197783
0.8837 High Similarity NPC124436
0.8837 High Similarity NPC265146
0.8804 High Similarity NPC312132
0.8804 High Similarity NPC259512
0.8791 High Similarity NPC245187
0.8791 High Similarity NPC76938
0.8778 High Similarity NPC155908
0.8778 High Similarity NPC304541
0.8764 High Similarity NPC258219
0.8764 High Similarity NPC123273
0.8764 High Similarity NPC242240
0.8764 High Similarity NPC318325
0.875 High Similarity NPC23167
0.875 High Similarity NPC407
0.875 High Similarity NPC307235
0.875 High Similarity NPC184169
0.8737 High Similarity NPC269212
0.8737 High Similarity NPC108497
0.8736 High Similarity NPC175313
0.8736 High Similarity NPC286904
0.871 High Similarity NPC474073
0.871 High Similarity NPC77492
0.871 High Similarity NPC6597
0.871 High Similarity NPC79241
0.8696 High Similarity NPC274678
0.8696 High Similarity NPC8392
0.8696 High Similarity NPC32714
0.8681 High Similarity NPC295295
0.8681 High Similarity NPC29373
0.8667 High Similarity NPC312304
0.8652 High Similarity NPC113460
0.8652 High Similarity NPC25493
0.8646 High Similarity NPC272029
0.8636 High Similarity NPC155393
0.8617 High Similarity NPC122005
0.8617 High Similarity NPC299762
0.8617 High Similarity NPC33675
0.8617 High Similarity NPC252821
0.8587 High Similarity NPC152415
0.8587 High Similarity NPC316301
0.8587 High Similarity NPC27323
0.8587 High Similarity NPC289769
0.8571 High Similarity NPC306074
0.8557 High Similarity NPC117115
0.8556 High Similarity NPC280347
0.8556 High Similarity NPC98772
0.8556 High Similarity NPC177420
0.8526 High Similarity NPC174911
0.8526 High Similarity NPC72729
0.8526 High Similarity NPC225506
0.8526 High Similarity NPC129373
0.8526 High Similarity NPC248396
0.8526 High Similarity NPC48730
0.8511 High Similarity NPC152097
0.8511 High Similarity NPC475078
0.8495 Intermediate Similarity NPC144682
0.8495 Intermediate Similarity NPC107522
0.8495 Intermediate Similarity NPC257182
0.8469 Intermediate Similarity NPC469913
0.8469 Intermediate Similarity NPC21594
0.8462 Intermediate Similarity NPC55561
0.8454 Intermediate Similarity NPC238696
0.8444 Intermediate Similarity NPC104216
0.8438 Intermediate Similarity NPC252105
0.8438 Intermediate Similarity NPC11280
0.8438 Intermediate Similarity NPC192032
0.8438 Intermediate Similarity NPC147310
0.8438 Intermediate Similarity NPC477685
0.8438 Intermediate Similarity NPC137415
0.8438 Intermediate Similarity NPC294186
0.8438 Intermediate Similarity NPC166313
0.8438 Intermediate Similarity NPC24407
0.8421 Intermediate Similarity NPC128723
0.8421 Intermediate Similarity NPC260775
0.8404 Intermediate Similarity NPC202986
0.8384 Intermediate Similarity NPC151477
0.837 Intermediate Similarity NPC270547
0.837 Intermediate Similarity NPC45040
0.8351 Intermediate Similarity NPC313030
0.8351 Intermediate Similarity NPC146798
0.8351 Intermediate Similarity NPC24404
0.8351 Intermediate Similarity NPC106396
0.8351 Intermediate Similarity NPC71002
0.8351 Intermediate Similarity NPC222522
0.8351 Intermediate Similarity NPC168303
0.8351 Intermediate Similarity NPC85479
0.8351 Intermediate Similarity NPC94351
0.8351 Intermediate Similarity NPC235762
0.8351 Intermediate Similarity NPC302219
0.8351 Intermediate Similarity NPC242342
0.8351 Intermediate Similarity NPC471228
0.8351 Intermediate Similarity NPC53051
0.8351 Intermediate Similarity NPC249828
0.8333 Intermediate Similarity NPC166761
0.8333 Intermediate Similarity NPC130756
0.8333 Intermediate Similarity NPC12931
0.8333 Intermediate Similarity NPC70677
0.8333 Intermediate Similarity NPC10588
0.8333 Intermediate Similarity NPC294741
0.8316 Intermediate Similarity NPC32674
0.8316 Intermediate Similarity NPC156313
0.8316 Intermediate Similarity NPC109955
0.8316 Intermediate Similarity NPC291789
0.8316 Intermediate Similarity NPC225464
0.83 Intermediate Similarity NPC68260
0.83 Intermediate Similarity NPC279887
0.8298 Intermediate Similarity NPC26244
0.8283 Intermediate Similarity NPC54765
0.828 Intermediate Similarity NPC181709
0.828 Intermediate Similarity NPC325292
0.828 Intermediate Similarity NPC138117
0.828 Intermediate Similarity NPC271440
0.8265 Intermediate Similarity NPC244513
0.8265 Intermediate Similarity NPC475225
0.8265 Intermediate Similarity NPC227458
0.8265 Intermediate Similarity NPC218879
0.8265 Intermediate Similarity NPC120719
0.8265 Intermediate Similarity NPC475580
0.8261 Intermediate Similarity NPC300017
0.8247 Intermediate Similarity NPC80800
0.8247 Intermediate Similarity NPC12221
0.8247 Intermediate Similarity NPC143659
0.8247 Intermediate Similarity NPC72947
0.8247 Intermediate Similarity NPC100340
0.8247 Intermediate Similarity NPC94343
0.8247 Intermediate Similarity NPC284011
0.8229 Intermediate Similarity NPC92730
0.8229 Intermediate Similarity NPC131587
0.8218 Intermediate Similarity NPC58865
0.8218 Intermediate Similarity NPC26013
0.8218 Intermediate Similarity NPC282855
0.8211 Intermediate Similarity NPC132271
0.8211 Intermediate Similarity NPC292730
0.8211 Intermediate Similarity NPC82664
0.8211 Intermediate Similarity NPC216520
0.8211 Intermediate Similarity NPC473388
0.8191 Intermediate Similarity NPC128062
0.8191 Intermediate Similarity NPC151715
0.8182 Intermediate Similarity NPC37802
0.8182 Intermediate Similarity NPC47284
0.8182 Intermediate Similarity NPC138942
0.8163 Intermediate Similarity NPC196479
0.8163 Intermediate Similarity NPC168829
0.8144 Intermediate Similarity NPC130103
0.8144 Intermediate Similarity NPC275053
0.8144 Intermediate Similarity NPC248573
0.8144 Intermediate Similarity NPC161571
0.8144 Intermediate Similarity NPC223393
0.8137 Intermediate Similarity NPC208229
0.8137 Intermediate Similarity NPC132720
0.8137 Intermediate Similarity NPC13482
0.8137 Intermediate Similarity NPC224870
0.8125 Intermediate Similarity NPC88420
0.8119 Intermediate Similarity NPC95344
0.8119 Intermediate Similarity NPC11554
0.8105 Intermediate Similarity NPC313650
0.81 Intermediate Similarity NPC477814
0.81 Intermediate Similarity NPC310456
0.81 Intermediate Similarity NPC53740
0.81 Intermediate Similarity NPC12640
0.81 Intermediate Similarity NPC99836
0.81 Intermediate Similarity NPC201662
0.81 Intermediate Similarity NPC271274
0.81 Intermediate Similarity NPC155072
0.8081 Intermediate Similarity NPC254965
0.8081 Intermediate Similarity NPC12987
0.8081 Intermediate Similarity NPC288411
0.8081 Intermediate Similarity NPC241891
0.8081 Intermediate Similarity NPC130817
0.8081 Intermediate Similarity NPC327811
0.8081 Intermediate Similarity NPC30506
0.8081 Intermediate Similarity NPC102216
0.8081 Intermediate Similarity NPC52087
0.8081 Intermediate Similarity NPC471511
0.8081 Intermediate Similarity NPC474603
0.8081 Intermediate Similarity NPC79672
0.8081 Intermediate Similarity NPC323810
0.8065 Intermediate Similarity NPC300478
0.8065 Intermediate Similarity NPC47950
0.8061 Intermediate Similarity NPC471578
0.8061 Intermediate Similarity NPC101025
0.8061 Intermediate Similarity NPC51015
0.8061 Intermediate Similarity NPC110764

  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 NPC19680 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
0.8901 High Similarity NPD844 Approved
0.8837 High Similarity NPD111 Approved
0.8804 High Similarity NPD288 Approved
0.8737 High Similarity NPD9500 Approved
0.8681 High Similarity NPD845 Approved
0.8587 High Similarity NPD1432 Clinical (unspecified phase)
0.8526 High Similarity NPD289 Clinical (unspecified phase)
0.8495 Intermediate Similarity NPD1809 Phase 2
0.8298 Intermediate Similarity NPD2860 Approved
0.8298 Intermediate Similarity NPD2859 Approved
0.8229 Intermediate Similarity NPD3020 Approved
0.8191 Intermediate Similarity NPD2933 Approved
0.8191 Intermediate Similarity NPD2934 Approved
0.8144 Intermediate Similarity NPD1242 Phase 1
0.81 Intermediate Similarity NPD1445 Approved
0.81 Intermediate Similarity NPD1444 Approved
0.802 Intermediate Similarity NPD2342 Discontinued
0.7976 Intermediate Similarity NPD9087 Approved
0.7879 Intermediate Similarity NPD846 Approved
0.7879 Intermediate Similarity NPD940 Approved
0.7864 Intermediate Similarity NPD3022 Approved
0.7864 Intermediate Similarity NPD1792 Phase 2
0.7864 Intermediate Similarity NPD3021 Approved
0.7864 Intermediate Similarity NPD4750 Phase 3
0.781 Intermediate Similarity NPD7635 Approved
0.7614 Intermediate Similarity NPD9088 Approved
0.7549 Intermediate Similarity NPD9608 Approved
0.7549 Intermediate Similarity NPD9610 Approved
0.7547 Intermediate Similarity NPD228 Approved
0.75 Intermediate Similarity NPD1793 Approved
0.75 Intermediate Similarity NPD9294 Approved
0.75 Intermediate Similarity NPD1791 Approved
0.7431 Intermediate Similarity NPD6671 Approved
0.74 Intermediate Similarity NPD9273 Approved
0.7387 Intermediate Similarity NPD3091 Approved
0.7383 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD9244 Approved
0.7363 Intermediate Similarity NPD9093 Approved
0.7339 Intermediate Similarity NPD9614 Approved
0.7339 Intermediate Similarity NPD9618 Approved
0.7321 Intermediate Similarity NPD4093 Discontinued
0.7315 Intermediate Similarity NPD9379 Approved
0.7315 Intermediate Similarity NPD9377 Approved
0.7283 Intermediate Similarity NPD9089 Approved
0.7257 Intermediate Similarity NPD1751 Approved
0.7257 Intermediate Similarity NPD3019 Approved
0.7257 Intermediate Similarity NPD4059 Approved
0.7257 Intermediate Similarity NPD2932 Approved
0.7257 Intermediate Similarity NPD2286 Discontinued
0.7248 Intermediate Similarity NPD2229 Approved
0.7248 Intermediate Similarity NPD2234 Approved
0.7248 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.7248 Intermediate Similarity NPD2228 Approved
0.7238 Intermediate Similarity NPD968 Approved
0.7182 Intermediate Similarity NPD497 Approved
0.7155 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD9615 Approved
0.7143 Intermediate Similarity NPD9613 Approved
0.7143 Intermediate Similarity NPD9616 Approved
0.713 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.713 Intermediate Similarity NPD3092 Approved
0.7113 Intermediate Similarity NPD9295 Approved
0.7105 Intermediate Similarity NPD4589 Approved
0.7105 Intermediate Similarity NPD4626 Approved
0.7091 Intermediate Similarity NPD496 Approved
0.7091 Intermediate Similarity NPD495 Approved
0.7091 Intermediate Similarity NPD498 Approved
0.7087 Intermediate Similarity NPD3028 Approved
0.708 Intermediate Similarity NPD5303 Approved
0.708 Intermediate Similarity NPD316 Approved
0.708 Intermediate Similarity NPD5304 Approved
0.708 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD159 Clinical (unspecified phase)
0.7053 Intermediate Similarity NPD9073 Approved
0.7037 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD290 Approved
0.6983 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6983 Remote Similarity NPD1201 Approved
0.6983 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6964 Remote Similarity NPD255 Approved
0.6964 Remote Similarity NPD256 Approved
0.6957 Remote Similarity NPD3095 Discontinued
0.6952 Remote Similarity NPD5700 Clinical (unspecified phase)
0.6949 Remote Similarity NPD6696 Suspended
0.6944 Remote Similarity NPD2684 Approved
0.6937 Remote Similarity NPD1398 Phase 1
0.693 Remote Similarity NPD7330 Discontinued
0.6903 Remote Similarity NPD405 Clinical (unspecified phase)
0.6903 Remote Similarity NPD7325 Clinical (unspecified phase)
0.6891 Remote Similarity NPD3094 Phase 2
0.6875 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6875 Remote Similarity NPD475 Phase 2
0.687 Remote Similarity NPD4235 Clinical (unspecified phase)
0.687 Remote Similarity NPD1357 Approved
0.687 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6864 Remote Similarity NPD1755 Approved
0.6864 Remote Similarity NPD4749 Approved
0.6852 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6838 Remote Similarity NPD776 Approved
0.6837 Remote Similarity NPD9094 Approved
0.6833 Remote Similarity NPD2194 Approved
0.6833 Remote Similarity NPD2195 Approved
0.6814 Remote Similarity NPD709 Approved
0.681 Remote Similarity NPD9381 Approved
0.681 Remote Similarity NPD9384 Approved
0.6807 Remote Similarity NPD1283 Approved
0.6803 Remote Similarity NPD4625 Phase 3
0.6789 Remote Similarity NPD74 Approved
0.6789 Remote Similarity NPD9266 Approved
0.6786 Remote Similarity NPD5283 Phase 1
0.678 Remote Similarity NPD2233 Approved
0.678 Remote Similarity NPD2232 Approved
0.678 Remote Similarity NPD2230 Approved
0.6777 Remote Similarity NPD3636 Approved
0.6777 Remote Similarity NPD3635 Approved
0.6777 Remote Similarity NPD5736 Approved
0.6777 Remote Similarity NPD3637 Approved
0.6765 Remote Similarity NPD9296 Approved
0.6762 Remote Similarity NPD1616 Discontinued
0.6754 Remote Similarity NPD9493 Approved
0.6754 Remote Similarity NPD7340 Approved
0.6754 Remote Similarity NPD7636 Approved
0.6752 Remote Similarity NPD1980 Approved
0.6752 Remote Similarity NPD1983 Approved
0.6752 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6752 Remote Similarity NPD1981 Approved
0.6752 Remote Similarity NPD3143 Discontinued
0.675 Remote Similarity NPD4339 Clinical (unspecified phase)
0.675 Remote Similarity NPD1470 Approved
0.6724 Remote Similarity NPD5691 Approved
0.6724 Remote Similarity NPD1651 Approved
0.6723 Remote Similarity NPD1669 Approved
0.6723 Remote Similarity NPD9622 Approved
0.6723 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6721 Remote Similarity NPD2605 Approved
0.6721 Remote Similarity NPD2606 Approved
0.6697 Remote Similarity NPD9264 Approved
0.6697 Remote Similarity NPD9267 Approved
0.6697 Remote Similarity NPD9263 Approved
0.6696 Remote Similarity NPD318 Approved
0.6696 Remote Similarity NPD317 Approved
0.6696 Remote Similarity NPD821 Approved
0.6696 Remote Similarity NPD856 Approved
0.6696 Remote Similarity NPD1138 Approved
0.6696 Remote Similarity NPD16 Approved
0.6696 Remote Similarity NPD7843 Approved
0.6694 Remote Similarity NPD257 Approved
0.6694 Remote Similarity NPD258 Approved
0.6694 Remote Similarity NPD6917 Clinical (unspecified phase)
0.6694 Remote Similarity NPD6584 Phase 3
0.6667 Remote Similarity NPD1778 Approved
0.6667 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5156 Approved
0.6667 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5155 Approved
0.6667 Remote Similarity NPD7157 Approved
0.664 Remote Similarity NPD4060 Phase 1
0.6639 Remote Similarity NPD3070 Discontinued
0.6639 Remote Similarity NPD1608 Approved
0.6639 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6638 Remote Similarity NPD9545 Approved
0.6613 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6612 Remote Similarity NPD1131 Approved
0.6612 Remote Similarity NPD3053 Approved
0.6612 Remote Similarity NPD1164 Approved
0.6612 Remote Similarity NPD1129 Approved
0.6612 Remote Similarity NPD1133 Approved
0.6612 Remote Similarity NPD1135 Approved
0.6612 Remote Similarity NPD3055 Approved
0.6612 Remote Similarity NPD1134 Approved
0.661 Remote Similarity NPD3026 Approved
0.661 Remote Similarity NPD3023 Approved
0.661 Remote Similarity NPD3496 Discontinued
0.6609 Remote Similarity NPD9568 Approved
0.6607 Remote Similarity NPD1137 Approved
0.6607 Remote Similarity NPD1139 Approved
0.6606 Remote Similarity NPD3134 Approved
0.6585 Remote Similarity NPD3595 Approved
0.6585 Remote Similarity NPD3594 Approved
0.6581 Remote Similarity NPD3025 Approved
0.6581 Remote Similarity NPD3024 Approved
0.6577 Remote Similarity NPD5451 Approved
0.6574 Remote Similarity NPD179 Clinical (unspecified phase)
0.6571 Remote Similarity NPD9609 Approved
0.6571 Remote Similarity NPD9612 Approved
0.6571 Remote Similarity NPD9611 Approved
0.656 Remote Similarity NPD6663 Approved
0.6557 Remote Similarity NPD9619 Approved
0.6557 Remote Similarity NPD599 Approved
0.6557 Remote Similarity NPD4624 Approved
0.6557 Remote Similarity NPD859 Approved
0.6557 Remote Similarity NPD9620 Approved
0.6557 Remote Similarity NPD858 Approved
0.6557 Remote Similarity NPD602 Approved
0.6557 Remote Similarity NPD9621 Approved
0.6555 Remote Similarity NPD1281 Approved
0.6555 Remote Similarity NPD1610 Phase 2
0.6555 Remote Similarity NPD1611 Approved
0.6545 Remote Similarity NPD1358 Approved
0.6542 Remote Similarity NPD4818 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