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: NPC269457

*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. 68589.6 nM PMID[456125]
NPT2 Others Unspecified Potency n.a. 54813.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24484.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21821.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68380.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 68589.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17333.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27535.7 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 NPC269457 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
0.9485 High Similarity NPC118343
0.9388 High Similarity NPC42211
0.92 High Similarity NPC301943
0.92 High Similarity NPC474365
0.9184 High Similarity NPC78701
0.9184 High Similarity NPC35448
0.9091 High Similarity NPC146351
0.9082 High Similarity NPC92754
0.9082 High Similarity NPC276775
0.9082 High Similarity NPC249912
0.899 High Similarity NPC225060
0.8942 High Similarity NPC474364
0.89 High Similarity NPC325497
0.8899 High Similarity NPC469574
0.8878 High Similarity NPC130398
0.8868 High Similarity NPC158282
0.8857 High Similarity NPC174099
0.8812 High Similarity NPC70624
0.8776 High Similarity NPC261181
0.8763 High Similarity NPC119631
0.8762 High Similarity NPC469636
0.8762 High Similarity NPC17417
0.8762 High Similarity NPC10251
0.8713 High Similarity NPC203925
0.87 High Similarity NPC270654
0.8679 High Similarity NPC196246
0.8679 High Similarity NPC93084
0.8679 High Similarity NPC251854
0.8679 High Similarity NPC214067
0.8667 High Similarity NPC56493
0.8611 High Similarity NPC128368
0.8611 High Similarity NPC474176
0.8598 High Similarity NPC305912
0.8598 High Similarity NPC1082
0.8571 High Similarity NPC119271
0.8544 High Similarity NPC188895
0.8532 High Similarity NPC474363
0.8519 High Similarity NPC79496
0.8519 High Similarity NPC474314
0.8519 High Similarity NPC270699
0.8519 High Similarity NPC82899
0.8469 Intermediate Similarity NPC213156
0.8469 Intermediate Similarity NPC240108
0.8462 Intermediate Similarity NPC60679
0.8462 Intermediate Similarity NPC89886
0.8455 Intermediate Similarity NPC210092
0.8426 Intermediate Similarity NPC476003
0.8426 Intermediate Similarity NPC474157
0.8381 Intermediate Similarity NPC114594
0.8381 Intermediate Similarity NPC31786
0.8381 Intermediate Similarity NPC269644
0.8367 Intermediate Similarity NPC173443
0.8367 Intermediate Similarity NPC9822
0.8364 Intermediate Similarity NPC153053
0.8364 Intermediate Similarity NPC307651
0.8364 Intermediate Similarity NPC308744
0.8349 Intermediate Similarity NPC321852
0.8302 Intermediate Similarity NPC209632
0.8273 Intermediate Similarity NPC161611
0.8257 Intermediate Similarity NPC210089
0.8257 Intermediate Similarity NPC167504
0.8257 Intermediate Similarity NPC260818
0.8247 Intermediate Similarity NPC318107
0.8241 Intermediate Similarity NPC265407
0.8241 Intermediate Similarity NPC281604
0.8241 Intermediate Similarity NPC83628
0.819 Intermediate Similarity NPC45613
0.8182 Intermediate Similarity NPC220893
0.8174 Intermediate Similarity NPC473243
0.8163 Intermediate Similarity NPC89377
0.8151 Intermediate Similarity NPC114096
0.8148 Intermediate Similarity NPC156648
0.8136 Intermediate Similarity NPC125053
0.8108 Intermediate Similarity NPC272524
0.8083 Intermediate Similarity NPC148026
0.8073 Intermediate Similarity NPC85493
0.8073 Intermediate Similarity NPC99846
0.8073 Intermediate Similarity NPC269023
0.807 Intermediate Similarity NPC45104
0.8056 Intermediate Similarity NPC30594
0.8056 Intermediate Similarity NPC37622
0.8053 Intermediate Similarity NPC149691
0.8017 Intermediate Similarity NPC301857
0.8 Intermediate Similarity NPC98911
0.8 Intermediate Similarity NPC472318
0.7983 Intermediate Similarity NPC295664
0.7965 Intermediate Similarity NPC474685
0.7965 Intermediate Similarity NPC306740
0.7959 Intermediate Similarity NPC58616
0.7949 Intermediate Similarity NPC50872
0.7946 Intermediate Similarity NPC265002
0.7944 Intermediate Similarity NPC234305
0.7944 Intermediate Similarity NPC255676
0.7941 Intermediate Similarity NPC77273
0.7938 Intermediate Similarity NPC243289
0.7938 Intermediate Similarity NPC208183
0.7921 Intermediate Similarity NPC62765
0.7913 Intermediate Similarity NPC228318
0.7895 Intermediate Similarity NPC100353
0.789 Intermediate Similarity NPC474376
0.789 Intermediate Similarity NPC475203
0.789 Intermediate Similarity NPC472315
0.789 Intermediate Similarity NPC472316
0.7886 Intermediate Similarity NPC475478
0.7885 Intermediate Similarity NPC61944
0.787 Intermediate Similarity NPC85977
0.7863 Intermediate Similarity NPC233282
0.7857 Intermediate Similarity NPC234376
0.7833 Intermediate Similarity NPC246166
0.7826 Intermediate Similarity NPC128249
0.7815 Intermediate Similarity NPC474283
0.7815 Intermediate Similarity NPC475692
0.781 Intermediate Similarity NPC253423
0.7798 Intermediate Similarity NPC105899
0.7778 Intermediate Similarity NPC294134
0.7769 Intermediate Similarity NPC275576
0.7769 Intermediate Similarity NPC476033
0.7768 Intermediate Similarity NPC243355
0.775 Intermediate Similarity NPC471466
0.775 Intermediate Similarity NPC475691
0.7748 Intermediate Similarity NPC40178
0.7739 Intermediate Similarity NPC473507
0.7736 Intermediate Similarity NPC229242
0.7732 Intermediate Similarity NPC165212
0.7727 Intermediate Similarity NPC136962
0.7724 Intermediate Similarity NPC2596
0.7723 Intermediate Similarity NPC304760
0.7719 Intermediate Similarity NPC237366
0.7706 Intermediate Similarity NPC171831
0.7706 Intermediate Similarity NPC242913
0.7706 Intermediate Similarity NPC280616
0.7706 Intermediate Similarity NPC249067
0.7705 Intermediate Similarity NPC169913
0.7698 Intermediate Similarity NPC153617
0.7692 Intermediate Similarity NPC471033
0.7692 Intermediate Similarity NPC311091
0.7685 Intermediate Similarity NPC284477
0.768 Intermediate Similarity NPC472394
0.7667 Intermediate Similarity NPC472703
0.7664 Intermediate Similarity NPC228435
0.7664 Intermediate Similarity NPC217621
0.7661 Intermediate Similarity NPC238309
0.7658 Intermediate Similarity NPC47536
0.7658 Intermediate Similarity NPC277788
0.7658 Intermediate Similarity NPC20485
0.7652 Intermediate Similarity NPC474095
0.7652 Intermediate Similarity NPC474408
0.7642 Intermediate Similarity NPC264428
0.7642 Intermediate Similarity NPC289201
0.7642 Intermediate Similarity NPC472707
0.7627 Intermediate Similarity NPC90522
0.7627 Intermediate Similarity NPC328459
0.7627 Intermediate Similarity NPC204784
0.7627 Intermediate Similarity NPC264976
0.7623 Intermediate Similarity NPC470765
0.7623 Intermediate Similarity NPC4164
0.7623 Intermediate Similarity NPC476599
0.7623 Intermediate Similarity NPC79608
0.7615 Intermediate Similarity NPC160382
0.7611 Intermediate Similarity NPC183700
0.7607 Intermediate Similarity NPC469954
0.7607 Intermediate Similarity NPC217423
0.7603 Intermediate Similarity NPC472704
0.7593 Intermediate Similarity NPC282895
0.7593 Intermediate Similarity NPC473325
0.7589 Intermediate Similarity NPC318327
0.7589 Intermediate Similarity NPC206341
0.7583 Intermediate Similarity NPC26285
0.7576 Intermediate Similarity NPC288903
0.7568 Intermediate Similarity NPC37115
0.7565 Intermediate Similarity NPC196075
0.7565 Intermediate Similarity NPC172525
0.7565 Intermediate Similarity NPC477411
0.7563 Intermediate Similarity NPC243059
0.7563 Intermediate Similarity NPC280827
0.7563 Intermediate Similarity NPC72977
0.7561 Intermediate Similarity NPC473220
0.7561 Intermediate Similarity NPC470753
0.7559 Intermediate Similarity NPC474608
0.7544 Intermediate Similarity NPC66208
0.7542 Intermediate Similarity NPC94298
0.7542 Intermediate Similarity NPC94637
0.7542 Intermediate Similarity NPC27633
0.7542 Intermediate Similarity NPC293424
0.754 Intermediate Similarity NPC475569
0.7523 Intermediate Similarity NPC304873
0.7523 Intermediate Similarity NPC25458
0.7522 Intermediate Similarity NPC273837
0.7521 Intermediate Similarity NPC190298
0.7521 Intermediate Similarity NPC223351
0.7521 Intermediate Similarity NPC316062
0.752 Intermediate Similarity NPC147561
0.752 Intermediate Similarity NPC27712
0.752 Intermediate Similarity NPC473247
0.752 Intermediate Similarity NPC475508
0.7519 Intermediate Similarity NPC283375
0.7519 Intermediate Similarity NPC471345
0.7519 Intermediate Similarity NPC183122
0.7519 Intermediate Similarity NPC327511
0.7519 Intermediate Similarity NPC205305

  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 NPC269457 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
0.9485 High Similarity NPD1238 Approved
0.8776 High Similarity NPD1202 Approved
0.8762 High Similarity NPD2182 Approved
0.8426 Intermediate Similarity NPD2181 Clinical (unspecified phase)
0.8381 Intermediate Similarity NPD164 Approved
0.8247 Intermediate Similarity NPD9259 Approved
0.8247 Intermediate Similarity NPD9257 Approved
0.8034 Intermediate Similarity NPD6287 Discontinued
0.7951 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7921 Intermediate Similarity NPD9258 Approved
0.7921 Intermediate Similarity NPD9256 Approved
0.7885 Intermediate Similarity NPD1989 Approved
0.7838 Intermediate Similarity NPD2067 Discontinued
0.7748 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7724 Intermediate Similarity NPD6832 Phase 2
0.7706 Intermediate Similarity NPD1237 Approved
0.7686 Intermediate Similarity NPD2199 Approved
0.7686 Intermediate Similarity NPD2198 Approved
0.7664 Intermediate Similarity NPD7798 Approved
0.7652 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7619 Intermediate Similarity NPD9260 Approved
0.7545 Intermediate Similarity NPD5909 Discontinued
0.7542 Intermediate Similarity NPD9545 Approved
0.75 Intermediate Similarity NPD5951 Approved
0.75 Intermediate Similarity NPD2629 Approved
0.75 Intermediate Similarity NPD1358 Approved
0.7458 Intermediate Similarity NPD2347 Approved
0.7455 Intermediate Similarity NPD1930 Approved
0.7455 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7455 Intermediate Similarity NPD1929 Approved
0.7422 Intermediate Similarity NPD1933 Approved
0.7407 Intermediate Similarity NPD5926 Approved
0.7407 Intermediate Similarity NPD9495 Approved
0.7398 Intermediate Similarity NPD5667 Approved
0.7391 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7381 Intermediate Similarity NPD7008 Discontinued
0.7373 Intermediate Similarity NPD9493 Approved
0.7347 Intermediate Similarity NPD9490 Approved
0.7344 Intermediate Similarity NPD3373 Approved
0.7339 Intermediate Similarity NPD1203 Approved
0.7339 Intermediate Similarity NPD2066 Phase 3
0.7295 Intermediate Similarity NPD1547 Clinical (unspecified phase)
0.7288 Intermediate Similarity NPD4198 Discontinued
0.7287 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7265 Intermediate Similarity NPD1241 Discontinued
0.7257 Intermediate Similarity NPD3134 Approved
0.725 Intermediate Similarity NPD1894 Discontinued
0.7239 Intermediate Similarity NPD4628 Phase 3
0.7238 Intermediate Similarity NPD3673 Approved
0.7238 Intermediate Similarity NPD3672 Approved
0.7236 Intermediate Similarity NPD3972 Approved
0.7228 Intermediate Similarity NPD9491 Approved
0.7213 Intermediate Similarity NPD4135 Approved
0.7213 Intermediate Similarity NPD4106 Approved
0.7213 Intermediate Similarity NPD4136 Approved
0.7207 Intermediate Similarity NPD1932 Approved
0.7188 Intermediate Similarity NPD3764 Approved
0.7188 Intermediate Similarity NPD2313 Discontinued
0.7185 Intermediate Similarity NPD3887 Approved
0.7179 Intermediate Similarity NPD5277 Phase 2
0.717 Intermediate Similarity NPD1239 Approved
0.7143 Intermediate Similarity NPD9261 Approved
0.7143 Intermediate Similarity NPD6647 Phase 2
0.7143 Intermediate Similarity NPD1019 Discontinued
0.7143 Intermediate Similarity NPD7702 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7131 Intermediate Similarity NPD5305 Approved
0.7131 Intermediate Similarity NPD5306 Approved
0.7115 Intermediate Similarity NPD1087 Approved
0.7115 Intermediate Similarity NPD1282 Approved
0.7109 Intermediate Similarity NPD6039 Approved
0.7099 Intermediate Similarity NPD3528 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD9717 Approved
0.7094 Intermediate Similarity NPD969 Suspended
0.708 Intermediate Similarity NPD6799 Approved
0.7077 Intermediate Similarity NPD4307 Phase 2
0.7073 Intermediate Similarity NPD1889 Phase 1
0.7071 Intermediate Similarity NPD227 Approved
0.7071 Intermediate Similarity NPD225 Approved
0.7069 Intermediate Similarity NPD5240 Approved
0.7069 Intermediate Similarity NPD5239 Approved
0.7069 Intermediate Similarity NPD5235 Approved
0.7069 Intermediate Similarity NPD5237 Approved
0.7069 Intermediate Similarity NPD5236 Approved
0.7063 Intermediate Similarity NPD9567 Approved
0.7063 Intermediate Similarity NPD552 Approved
0.7063 Intermediate Similarity NPD553 Approved
0.7054 Intermediate Similarity NPD6798 Discontinued
0.7049 Intermediate Similarity NPD4105 Approved
0.7049 Intermediate Similarity NPD5585 Approved
0.7049 Intermediate Similarity NPD4102 Approved
0.7045 Intermediate Similarity NPD2569 Approved
0.7045 Intermediate Similarity NPD2567 Approved
0.7037 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD1563 Approved
0.703 Intermediate Similarity NPD942 Approved
0.7025 Intermediate Similarity NPD5536 Phase 2
0.7016 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7016 Intermediate Similarity NPD4806 Approved
0.7016 Intermediate Similarity NPD4807 Approved
0.7015 Intermediate Similarity NPD2353 Approved
0.7015 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7008 Intermediate Similarity NPD2798 Approved
0.7 Intermediate Similarity NPD7713 Phase 3
0.7 Intermediate Similarity NPD4062 Phase 3
0.7 Intermediate Similarity NPD6233 Phase 2
0.6992 Remote Similarity NPD2799 Discontinued
0.6984 Remote Similarity NPD1876 Approved
0.6981 Remote Similarity NPD800 Approved
0.6972 Remote Similarity NPD688 Clinical (unspecified phase)
0.6949 Remote Similarity NPD9508 Approved
0.694 Remote Similarity NPD1551 Phase 2
0.694 Remote Similarity NPD2935 Discontinued
0.6929 Remote Similarity NPD3266 Approved
0.6929 Remote Similarity NPD2797 Approved
0.6929 Remote Similarity NPD3267 Approved
0.6929 Remote Similarity NPD5403 Approved
0.6923 Remote Similarity NPD4233 Approved
0.6923 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4234 Approved
0.6916 Remote Similarity NPD1086 Approved
0.6916 Remote Similarity NPD1089 Approved
0.6916 Remote Similarity NPD1090 Approved
0.6906 Remote Similarity NPD5401 Approved
0.6897 Remote Similarity NPD9264 Approved
0.6897 Remote Similarity NPD9267 Approved
0.6897 Remote Similarity NPD9263 Approved
0.6897 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6894 Remote Similarity NPD6355 Discontinued
0.6891 Remote Similarity NPD5535 Approved
0.6889 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6884 Remote Similarity NPD7440 Discontinued
0.687 Remote Similarity NPD5048 Discontinued
0.687 Remote Similarity NPD9697 Approved
0.6866 Remote Similarity NPD4308 Phase 3
0.6866 Remote Similarity NPD3748 Approved
0.6863 Remote Similarity NPD226 Approved
0.6855 Remote Similarity NPD17 Approved
0.685 Remote Similarity NPD1888 Phase 1
0.6847 Remote Similarity NPD1564 Approved
0.6847 Remote Similarity NPD1565 Approved
0.6847 Remote Similarity NPD1566 Phase 3
0.6838 Remote Similarity NPD9266 Approved
0.6838 Remote Similarity NPD74 Approved
0.6838 Remote Similarity NPD2329 Discontinued
0.6831 Remote Similarity NPD3455 Phase 2
0.6825 Remote Similarity NPD5108 Clinical (unspecified phase)
0.6825 Remote Similarity NPD1481 Phase 2
0.6822 Remote Similarity NPD5204 Approved
0.6818 Remote Similarity NPD2979 Phase 3
0.6815 Remote Similarity NPD2438 Suspended
0.6814 Remote Similarity NPD2550 Approved
0.6814 Remote Similarity NPD2555 Approved
0.6814 Remote Similarity NPD2552 Approved
0.6814 Remote Similarity NPD2558 Approved
0.6814 Remote Similarity NPD2553 Approved
0.6814 Remote Similarity NPD2549 Approved
0.6812 Remote Similarity NPD2354 Approved
0.68 Remote Similarity NPD3847 Discontinued
0.68 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6794 Remote Similarity NPD3268 Approved
0.6794 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6792 Remote Similarity NPD4793 Discontinued
0.6791 Remote Similarity NPD2670 Approved
0.6789 Remote Similarity NPD1088 Approved
0.6783 Remote Similarity NPD6599 Discontinued
0.6772 Remote Similarity NPD5159 Phase 2
0.6772 Remote Similarity NPD4359 Approved
0.6772 Remote Similarity NPD5158 Clinical (unspecified phase)
0.6772 Remote Similarity NPD5157 Phase 1
0.6769 Remote Similarity NPD4620 Approved
0.6769 Remote Similarity NPD5202 Clinical (unspecified phase)
0.6769 Remote Similarity NPD5201 Approved
0.6769 Remote Similarity NPD4617 Approved
0.6769 Remote Similarity NPD5203 Approved
0.6767 Remote Similarity NPD230 Phase 1
0.6767 Remote Similarity NPD447 Suspended
0.6765 Remote Similarity NPD7611 Approved
0.6765 Remote Similarity NPD2346 Discontinued
0.6763 Remote Similarity NPD7236 Approved
0.6757 Remote Similarity NPD5206 Clinical (unspecified phase)
0.6754 Remote Similarity NPD4189 Approved
0.6754 Remote Similarity NPD4188 Approved
0.6746 Remote Similarity NPD1535 Discovery
0.6746 Remote Similarity NPD1281 Approved
0.6744 Remote Similarity NPD2788 Approved
0.6741 Remote Similarity NPD3170 Approved
0.6738 Remote Similarity NPD5049 Phase 3
0.6736 Remote Similarity NPD6386 Approved
0.6736 Remote Similarity NPD2836 Approved
0.6736 Remote Similarity NPD6385 Approved
0.6723 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6723 Remote Similarity NPD2201 Approved
0.672 Remote Similarity NPD1104 Approved
0.6719 Remote Similarity NPD3225 Approved
0.6716 Remote Similarity NPD1654 Clinical (unspecified phase)
0.6713 Remote Similarity NPD7458 Discontinued

  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