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: NPC272029

*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
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 23708.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Ac50 n.a. 15.85 uM PMID[456172]
NPT2 Others Unspecified AC50 n.a. 15848.9 nM PMID[456172]
NPT2 Others Unspecified Ac50 n.a. 11.22 uM PMID[456172]
NPT2 Others Unspecified AC50 n.a. 11220.2 nM PMID[456172]
NPT2 Others Unspecified AC50 n.a. 39810.7 nM PMID[456172]
NPT2 Others Unspecified Ac50 n.a. 39.81 uM PMID[456172]
NPT2 Others Unspecified Potency n.a. 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 334.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29847 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26832.5 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 NPC272029 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
0.932 High Similarity NPC469912
0.9293 High Similarity NPC269212
0.9231 High Similarity NPC302371
0.92 High Similarity NPC475580
0.9192 High Similarity NPC477685
0.9109 High Similarity NPC47284
0.9109 High Similarity NPC117115
0.91 High Similarity NPC108497
0.9038 High Similarity NPC132720
0.902 High Similarity NPC53740
0.902 High Similarity NPC21594
0.901 High Similarity NPC238696
0.898 High Similarity NPC312132
0.898 High Similarity NPC259512
0.8969 High Similarity NPC245187
0.8932 High Similarity NPC151477
0.8911 High Similarity NPC233827
0.89 High Similarity NPC248396
0.89 High Similarity NPC48730
0.89 High Similarity NPC72729
0.89 High Similarity NPC129373
0.89 High Similarity NPC174911
0.8889 High Similarity NPC79241
0.8889 High Similarity NPC6597
0.8889 High Similarity NPC152097
0.8866 High Similarity NPC29373
0.8857 High Similarity NPC224870
0.8835 High Similarity NPC54765
0.8835 High Similarity NPC469913
0.8824 High Similarity NPC475225
0.8812 High Similarity NPC12221
0.8812 High Similarity NPC80800
0.88 High Similarity NPC33675
0.88 High Similarity NPC299762
0.88 High Similarity NPC260775
0.8774 High Similarity NPC266937
0.8774 High Similarity NPC77772
0.8774 High Similarity NPC470770
0.8774 High Similarity NPC151537
0.8763 High Similarity NPC231150
0.8762 High Similarity NPC58865
0.875 High Similarity NPC320439
0.8725 High Similarity NPC235762
0.8725 High Similarity NPC471228
0.8713 High Similarity NPC70677
0.8713 High Similarity NPC130756
0.8713 High Similarity NPC211885
0.8713 High Similarity NPC12931
0.87 High Similarity NPC475078
0.8692 High Similarity NPC46940
0.8692 High Similarity NPC62867
0.8692 High Similarity NPC177962
0.8687 High Similarity NPC222146
0.8667 High Similarity NPC95344
0.8667 High Similarity NPC68260
0.8667 High Similarity NPC279887
0.8654 High Similarity NPC67250
0.8654 High Similarity NPC155072
0.8646 High Similarity NPC19680
0.8627 High Similarity NPC252105
0.8611 High Similarity NPC263753
0.8598 High Similarity NPC176279
0.8598 High Similarity NPC95716
0.8598 High Similarity NPC260323
0.8585 High Similarity NPC314187
0.8585 High Similarity NPC26013
0.8585 High Similarity NPC282855
0.8571 High Similarity NPC66834
0.8532 High Similarity NPC249270
0.8532 High Similarity NPC471534
0.8529 High Similarity NPC130103
0.8519 High Similarity NPC98372
0.8519 High Similarity NPC471179
0.8519 High Similarity NPC250323
0.8515 High Similarity NPC77492
0.8515 High Similarity NPC156313
0.8505 High Similarity NPC208229
0.85 High Similarity NPC8392
0.8496 Intermediate Similarity NPC277798
0.8496 Intermediate Similarity NPC45663
0.8496 Intermediate Similarity NPC100108
0.8496 Intermediate Similarity NPC129176
0.8485 Intermediate Similarity NPC55903
0.8476 Intermediate Similarity NPC310456
0.8462 Intermediate Similarity NPC218879
0.8462 Intermediate Similarity NPC227458
0.8462 Intermediate Similarity NPC244513
0.8455 Intermediate Similarity NPC35797
0.8455 Intermediate Similarity NPC192948
0.8454 Intermediate Similarity NPC27974
0.844 Intermediate Similarity NPC715
0.8431 Intermediate Similarity NPC122005
0.8431 Intermediate Similarity NPC252821
0.8426 Intermediate Similarity NPC54373
0.8421 Intermediate Similarity NPC168707
0.8421 Intermediate Similarity NPC48623
0.84 Intermediate Similarity NPC289769
0.84 Intermediate Similarity NPC152415
0.8396 Intermediate Similarity NPC474352
0.8384 Intermediate Similarity NPC204210
0.8384 Intermediate Similarity NPC306074
0.8381 Intermediate Similarity NPC138942
0.8381 Intermediate Similarity NPC37802
0.8381 Intermediate Similarity NPC471350
0.8378 Intermediate Similarity NPC38893
0.8378 Intermediate Similarity NPC308311
0.8378 Intermediate Similarity NPC92
0.8378 Intermediate Similarity NPC141001
0.8378 Intermediate Similarity NPC469663
0.8378 Intermediate Similarity NPC471668
0.8378 Intermediate Similarity NPC477137
0.8367 Intermediate Similarity NPC70436
0.8365 Intermediate Similarity NPC168393
0.8364 Intermediate Similarity NPC195922
0.8351 Intermediate Similarity NPC407
0.8351 Intermediate Similarity NPC307235
0.835 Intermediate Similarity NPC225506
0.8333 Intermediate Similarity NPC141782
0.8333 Intermediate Similarity NPC13482
0.8333 Intermediate Similarity NPC474073
0.8333 Intermediate Similarity NPC88420
0.8319 Intermediate Similarity NPC469644
0.8319 Intermediate Similarity NPC151197
0.8318 Intermediate Similarity NPC306295
0.8318 Intermediate Similarity NPC11554
0.8318 Intermediate Similarity NPC64586
0.8317 Intermediate Similarity NPC144682
0.8304 Intermediate Similarity NPC477136
0.8304 Intermediate Similarity NPC304510
0.8304 Intermediate Similarity NPC299180
0.8304 Intermediate Similarity NPC172219
0.8302 Intermediate Similarity NPC12640
0.8302 Intermediate Similarity NPC201662
0.8302 Intermediate Similarity NPC99836
0.83 Intermediate Similarity NPC306884
0.83 Intermediate Similarity NPC147284
0.83 Intermediate Similarity NPC94139
0.83 Intermediate Similarity NPC162314
0.83 Intermediate Similarity NPC3358
0.83 Intermediate Similarity NPC210497
0.8288 Intermediate Similarity NPC469719
0.8286 Intermediate Similarity NPC130817
0.8286 Intermediate Similarity NPC288411
0.8283 Intermediate Similarity NPC192
0.8273 Intermediate Similarity NPC296144
0.8273 Intermediate Similarity NPC322239
0.8273 Intermediate Similarity NPC28784
0.8257 Intermediate Similarity NPC275627
0.8252 Intermediate Similarity NPC128723
0.8247 Intermediate Similarity NPC155393
0.8241 Intermediate Similarity NPC299568
0.8241 Intermediate Similarity NPC186385
0.8241 Intermediate Similarity NPC473524
0.8235 Intermediate Similarity NPC202986
0.823 Intermediate Similarity NPC139047
0.823 Intermediate Similarity NPC154030
0.823 Intermediate Similarity NPC471671
0.823 Intermediate Similarity NPC63010
0.8224 Intermediate Similarity NPC204901
0.8224 Intermediate Similarity NPC233320
0.8224 Intermediate Similarity NPC232523
0.8224 Intermediate Similarity NPC158253
0.8214 Intermediate Similarity NPC219112
0.8214 Intermediate Similarity NPC308828
0.8205 Intermediate Similarity NPC61685
0.82 Intermediate Similarity NPC304541
0.8198 Intermediate Similarity NPC114918
0.8198 Intermediate Similarity NPC473931
0.8198 Intermediate Similarity NPC474050
0.8198 Intermediate Similarity NPC107240
0.8198 Intermediate Similarity NPC474114
0.8198 Intermediate Similarity NPC268160
0.819 Intermediate Similarity NPC168829
0.8182 Intermediate Similarity NPC228452
0.8165 Intermediate Similarity NPC296683
0.8158 Intermediate Similarity NPC93071
0.8158 Intermediate Similarity NPC126002
0.8158 Intermediate Similarity NPC176893
0.8155 Intermediate Similarity NPC32674
0.8148 Intermediate Similarity NPC174981
0.8144 Intermediate Similarity NPC286904
0.8144 Intermediate Similarity NPC150837
0.8142 Intermediate Similarity NPC320864
0.8137 Intermediate Similarity NPC274678
0.8136 Intermediate Similarity NPC131799
0.8131 Intermediate Similarity NPC30416
0.8125 Intermediate Similarity NPC283169
0.8125 Intermediate Similarity NPC84999
0.8125 Intermediate Similarity NPC474486
0.8125 Intermediate Similarity NPC246760
0.8125 Intermediate Similarity NPC232165
0.8125 Intermediate Similarity NPC147179
0.8119 Intermediate Similarity NPC271440
0.8113 Intermediate Similarity NPC93831
0.8108 Intermediate Similarity NPC117846
0.8108 Intermediate Similarity NPC317869
0.81 Intermediate Similarity NPC312304
0.8091 Intermediate Similarity NPC224527
0.8087 Intermediate Similarity NPC318581
0.8087 Intermediate Similarity NPC477037

  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 NPC272029 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
0.9091 High Similarity NPD289 Clinical (unspecified phase)
0.9048 High Similarity NPD7635 Approved
0.898 High Similarity NPD288 Approved
0.8878 High Similarity NPD844 Approved
0.8571 High Similarity NPD2342 Discontinued
0.8485 Intermediate Similarity NPD845 Approved
0.8364 Intermediate Similarity NPD497 Approved
0.8317 Intermediate Similarity NPD1809 Phase 2
0.8273 Intermediate Similarity NPD496 Approved
0.8273 Intermediate Similarity NPD498 Approved
0.8273 Intermediate Similarity NPD495 Approved
0.8241 Intermediate Similarity NPD4750 Phase 3
0.8108 Intermediate Similarity NPD1398 Phase 1
0.8051 Intermediate Similarity NPD6696 Suspended
0.8039 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7905 Intermediate Similarity NPD3020 Approved
0.7895 Intermediate Similarity NPD7340 Approved
0.7807 Intermediate Similarity NPD6671 Approved
0.7788 Intermediate Similarity NPD2859 Approved
0.7788 Intermediate Similarity NPD2860 Approved
0.7778 Intermediate Similarity NPD4626 Approved
0.7757 Intermediate Similarity NPD940 Approved
0.7757 Intermediate Similarity NPD846 Approved
0.7692 Intermediate Similarity NPD2933 Approved
0.7692 Intermediate Similarity NPD2934 Approved
0.7685 Intermediate Similarity NPD9500 Approved
0.7677 Intermediate Similarity NPD111 Approved
0.7647 Intermediate Similarity NPD1611 Approved
0.7636 Intermediate Similarity NPD1445 Approved
0.7636 Intermediate Similarity NPD1444 Approved
0.7627 Intermediate Similarity NPD2286 Discontinued
0.7607 Intermediate Similarity NPD3091 Approved
0.7589 Intermediate Similarity NPD1792 Phase 2
0.7589 Intermediate Similarity NPD3022 Approved
0.7589 Intermediate Similarity NPD3021 Approved
0.7586 Intermediate Similarity NPD7325 Clinical (unspecified phase)
0.7521 Intermediate Similarity NPD3600 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD1201 Approved
0.7479 Intermediate Similarity NPD3019 Approved
0.7479 Intermediate Similarity NPD2932 Approved
0.7479 Intermediate Similarity NPD4059 Approved
0.7456 Intermediate Similarity NPD6124 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD4625 Phase 3
0.7395 Intermediate Similarity NPD5691 Approved
0.7355 Intermediate Similarity NPD3092 Approved
0.7339 Intermediate Similarity NPD1242 Phase 1
0.7333 Intermediate Similarity NPD1751 Approved
0.7328 Intermediate Similarity NPD7159 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD9088 Approved
0.7311 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD3094 Phase 2
0.7258 Intermediate Similarity NPD1470 Approved
0.725 Intermediate Similarity NPD4093 Discontinued
0.7236 Intermediate Similarity NPD4749 Approved
0.7207 Intermediate Similarity NPD5700 Clinical (unspecified phase)
0.7203 Intermediate Similarity NPD709 Approved
0.72 Intermediate Similarity NPD6917 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD3095 Discontinued
0.7177 Intermediate Similarity NPD1283 Approved
0.7168 Intermediate Similarity NPD968 Approved
0.7156 Intermediate Similarity NPD9273 Approved
0.7155 Intermediate Similarity NPD228 Approved
0.7119 Intermediate Similarity NPD1791 Approved
0.7119 Intermediate Similarity NPD9614 Approved
0.7119 Intermediate Similarity NPD9618 Approved
0.7119 Intermediate Similarity NPD1793 Approved
0.7107 Intermediate Similarity NPD1651 Approved
0.7083 Intermediate Similarity NPD7644 Approved
0.7049 Intermediate Similarity NPD4589 Approved
0.7045 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7034 Intermediate Similarity NPD2234 Approved
0.7034 Intermediate Similarity NPD2228 Approved
0.7034 Intermediate Similarity NPD2229 Approved
0.7025 Intermediate Similarity NPD5303 Approved
0.7025 Intermediate Similarity NPD5304 Approved
0.7025 Intermediate Similarity NPD7330 Discontinued
0.7023 Intermediate Similarity NPD4097 Suspended
0.7016 Intermediate Similarity NPD2233 Approved
0.7016 Intermediate Similarity NPD2232 Approved
0.7016 Intermediate Similarity NPD2230 Approved
0.7008 Intermediate Similarity NPD5736 Approved
0.7008 Intermediate Similarity NPD2861 Phase 2
0.7 Intermediate Similarity NPD4060 Phase 1
0.6992 Remote Similarity NPD3496 Discontinued
0.6991 Remote Similarity NPD9610 Approved
0.6991 Remote Similarity NPD9608 Approved
0.6977 Remote Similarity NPD6410 Clinical (unspecified phase)
0.6975 Remote Similarity NPD1476 Clinical (unspecified phase)
0.6967 Remote Similarity NPD4196 Clinical (unspecified phase)
0.6967 Remote Similarity NPD4235 Clinical (unspecified phase)
0.6949 Remote Similarity NPD9379 Approved
0.6949 Remote Similarity NPD9377 Approved
0.6942 Remote Similarity NPD9615 Approved
0.6942 Remote Similarity NPD9613 Approved
0.6942 Remote Similarity NPD9616 Approved
0.6935 Remote Similarity NPD1281 Approved
0.6929 Remote Similarity NPD2194 Approved
0.6929 Remote Similarity NPD2195 Approved
0.6907 Remote Similarity NPD9087 Approved
0.6906 Remote Similarity NPD6090 Discontinued
0.6891 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6887 Remote Similarity NPD9295 Approved
0.6885 Remote Similarity NPD316 Approved
0.6875 Remote Similarity NPD3637 Approved
0.6875 Remote Similarity NPD3636 Approved
0.6875 Remote Similarity NPD3635 Approved
0.686 Remote Similarity NPD7636 Approved
0.6855 Remote Similarity NPD3143 Discontinued
0.6855 Remote Similarity NPD3023 Approved
0.6855 Remote Similarity NPD3026 Approved
0.685 Remote Similarity NPD4339 Clinical (unspecified phase)
0.6829 Remote Similarity NPD3025 Approved
0.6829 Remote Similarity NPD3024 Approved
0.6825 Remote Similarity NPD1669 Approved
0.6822 Remote Similarity NPD2605 Approved
0.6822 Remote Similarity NPD2606 Approved
0.681 Remote Similarity NPD290 Approved
0.6807 Remote Similarity NPD1138 Approved
0.68 Remote Similarity NPD5350 Clinical (unspecified phase)
0.68 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6797 Remote Similarity NPD4624 Approved
0.6794 Remote Similarity NPD6663 Approved
0.678 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6774 Remote Similarity NPD1778 Approved
0.6769 Remote Similarity NPD5156 Approved
0.6769 Remote Similarity NPD5155 Approved
0.6763 Remote Similarity NPD7390 Discontinued
0.6746 Remote Similarity NPD3070 Discontinued
0.6744 Remote Similarity NPD2237 Approved
0.6744 Remote Similarity NPD1712 Approved
0.6742 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6742 Remote Similarity NPD3620 Phase 2
0.6741 Remote Similarity NPD5405 Approved
0.6741 Remote Similarity NPD5408 Approved
0.6741 Remote Similarity NPD5406 Approved
0.6741 Remote Similarity NPD2935 Discontinued
0.6741 Remote Similarity NPD5404 Approved
0.6726 Remote Similarity NPD3028 Approved
0.6726 Remote Similarity NPD1616 Discontinued
0.6723 Remote Similarity NPD1137 Approved
0.6723 Remote Similarity NPD1139 Approved
0.672 Remote Similarity NPD1981 Approved
0.672 Remote Similarity NPD1983 Approved
0.672 Remote Similarity NPD1980 Approved
0.672 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6719 Remote Similarity NPD1164 Approved
0.6718 Remote Similarity NPD1699 Clinical (unspecified phase)
0.6716 Remote Similarity NPD7718 Clinical (unspecified phase)
0.6715 Remote Similarity NPD5698 Clinical (unspecified phase)
0.67 Remote Similarity NPD9294 Approved
0.6695 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6694 Remote Similarity NPD475 Phase 2
0.6693 Remote Similarity NPD1755 Approved
0.6692 Remote Similarity NPD600 Approved
0.6692 Remote Similarity NPD3594 Approved
0.6692 Remote Similarity NPD596 Approved
0.6692 Remote Similarity NPD3595 Approved
0.6691 Remote Similarity NPD2346 Discontinued
0.6667 Remote Similarity NPD3299 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1610 Phase 2
0.6642 Remote Similarity NPD4256 Phase 2
0.6642 Remote Similarity NPD4257 Approved
0.6642 Remote Similarity NPD2157 Approved
0.664 Remote Similarity NPD9381 Approved
0.664 Remote Similarity NPD9384 Approved
0.6639 Remote Similarity NPD256 Approved
0.6639 Remote Similarity NPD255 Approved
0.6618 Remote Similarity NPD6099 Approved
0.6618 Remote Similarity NPD6100 Approved
0.6615 Remote Similarity NPD1530 Clinical (unspecified phase)
0.6612 Remote Similarity NPD5283 Phase 1
0.661 Remote Similarity NPD9266 Approved
0.661 Remote Similarity NPD74 Approved
0.661 Remote Similarity NPD2684 Approved
0.6602 Remote Similarity NPD9093 Approved
0.6596 Remote Similarity NPD7422 Clinical (unspecified phase)
0.6594 Remote Similarity NPD2209 Approved
0.6594 Remote Similarity NPD2211 Approved
0.6591 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6591 Remote Similarity NPD7985 Registered
0.6589 Remote Similarity NPD1135 Approved
0.6589 Remote Similarity NPD1129 Approved
0.6589 Remote Similarity NPD1134 Approved
0.6589 Remote Similarity NPD1133 Approved
0.6589 Remote Similarity NPD1131 Approved
0.6585 Remote Similarity NPD9493 Approved
0.6575 Remote Similarity NPD5929 Approved
0.6571 Remote Similarity NPD3300 Phase 2
0.6565 Remote Similarity NPD1529 Clinical (unspecified phase)
0.6562 Remote Similarity NPD9622 Approved
0.6562 Remote Similarity NPD5327 Phase 3
0.6557 Remote Similarity NPD5951 Approved
0.6552 Remote Similarity NPD9244 Approved
0.6552 Remote Similarity NPD179 Clinical (unspecified phase)
0.6549 Remote Similarity NPD2676 Approved
0.6549 Remote Similarity NPD2675 Approved
0.6545 Remote Similarity NPD159 Clinical (unspecified phase)
0.6544 Remote Similarity NPD7743 Approved
0.6544 Remote Similarity NPD7742 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