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: NPC17417

*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. 25055.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56092.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1255.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 24541.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 49992.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2233.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 31262.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27862.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 792.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 69987 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 125.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 499.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22330.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 22131.8 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 NPC17417 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
1.0 High Similarity NPC10251
0.9901 High Similarity NPC93084
0.9901 High Similarity NPC214067
0.9901 High Similarity NPC196246
0.9901 High Similarity NPC251854
0.99 High Similarity NPC56493
0.9804 High Similarity NPC305912
0.9804 High Similarity NPC1082
0.98 High Similarity NPC119271
0.9709 High Similarity NPC82899
0.9709 High Similarity NPC270699
0.9706 High Similarity NPC174099
0.96 High Similarity NPC31786
0.9524 High Similarity NPC153053
0.9519 High Similarity NPC321852
0.9423 High Similarity NPC260818
0.934 High Similarity NPC307651
0.9231 High Similarity NPC85493
0.9118 High Similarity NPC89886
0.9118 High Similarity NPC474365
0.9118 High Similarity NPC301943
0.91 High Similarity NPC78701
0.91 High Similarity NPC35448
0.9048 High Similarity NPC265407
0.9048 High Similarity NPC83628
0.902 High Similarity NPC45613
0.901 High Similarity NPC146351
0.9 High Similarity NPC92754
0.9 High Similarity NPC276775
0.9 High Similarity NPC249912
0.8911 High Similarity NPC225060
0.8899 High Similarity NPC210092
0.8879 High Similarity NPC474157
0.8868 High Similarity NPC469636
0.8857 High Similarity NPC37622
0.8857 High Similarity NPC30594
0.8824 High Similarity NPC325497
0.88 High Similarity NPC130398
0.8762 High Similarity NPC269457
0.8762 High Similarity NPC209632
0.875 High Similarity NPC60679
0.8738 High Similarity NPC70624
0.8738 High Similarity NPC42211
0.8704 High Similarity NPC210089
0.8667 High Similarity NPC114594
0.8649 High Similarity NPC149691
0.8641 High Similarity NPC118343
0.8641 High Similarity NPC203925
0.8558 High Similarity NPC282895
0.8545 High Similarity NPC272524
0.8545 High Similarity NPC128368
0.8532 High Similarity NPC167504
0.8519 High Similarity NPC269023
0.8519 High Similarity NPC474364
0.8519 High Similarity NPC99846
0.8476 Intermediate Similarity NPC188895
0.8468 Intermediate Similarity NPC308744
0.8468 Intermediate Similarity NPC237366
0.8455 Intermediate Similarity NPC79496
0.8393 Intermediate Similarity NPC474685
0.839 Intermediate Similarity NPC246166
0.8378 Intermediate Similarity NPC161611
0.8365 Intermediate Similarity NPC229242
0.8364 Intermediate Similarity NPC476003
0.8304 Intermediate Similarity NPC474363
0.83 Intermediate Similarity NPC173443
0.8276 Intermediate Similarity NPC473243
0.8235 Intermediate Similarity NPC295664
0.823 Intermediate Similarity NPC306740
0.8205 Intermediate Similarity NPC50872
0.819 Intermediate Similarity NPC204784
0.8158 Intermediate Similarity NPC100353
0.8142 Intermediate Similarity NPC477411
0.8142 Intermediate Similarity NPC196075
0.8131 Intermediate Similarity NPC284477
0.8119 Intermediate Similarity NPC220893
0.81 Intermediate Similarity NPC89377
0.8099 Intermediate Similarity NPC169913
0.8095 Intermediate Similarity NPC270654
0.8091 Intermediate Similarity NPC470391
0.807 Intermediate Similarity NPC228936
0.807 Intermediate Similarity NPC474095
0.8053 Intermediate Similarity NPC474176
0.8036 Intermediate Similarity NPC243355
0.8017 Intermediate Similarity NPC275576
0.8017 Intermediate Similarity NPC476599
0.8017 Intermediate Similarity NPC469574
0.8017 Intermediate Similarity NPC121272
0.8 Intermediate Similarity NPC318107
0.8 Intermediate Similarity NPC226093
0.7981 Intermediate Similarity NPC261181
0.7965 Intermediate Similarity NPC212415
0.7965 Intermediate Similarity NPC158282
0.7965 Intermediate Similarity NPC474314
0.7961 Intermediate Similarity NPC119631
0.7951 Intermediate Similarity NPC51292
0.7917 Intermediate Similarity NPC223351
0.7917 Intermediate Similarity NPC472703
0.79 Intermediate Similarity NPC58616
0.79 Intermediate Similarity NPC294134
0.7895 Intermediate Similarity NPC13784
0.789 Intermediate Similarity NPC255676
0.7886 Intermediate Similarity NPC51448
0.7886 Intermediate Similarity NPC115797
0.787 Intermediate Similarity NPC473325
0.7864 Intermediate Similarity NPC213156
0.7864 Intermediate Similarity NPC240108
0.7863 Intermediate Similarity NPC228318
0.7851 Intermediate Similarity NPC472704
0.7851 Intermediate Similarity NPC471466
0.7845 Intermediate Similarity NPC135730
0.7843 Intermediate Similarity NPC304760
0.7798 Intermediate Similarity NPC304873
0.7778 Intermediate Similarity NPC472394
0.7778 Intermediate Similarity NPC217621
0.7769 Intermediate Similarity NPC46634
0.7767 Intermediate Similarity NPC9822
0.776 Intermediate Similarity NPC42234
0.776 Intermediate Similarity NPC147561
0.776 Intermediate Similarity NPC272946
0.7759 Intermediate Similarity NPC474408
0.7759 Intermediate Similarity NPC81808
0.7757 Intermediate Similarity NPC253423
0.775 Intermediate Similarity NPC144547
0.7734 Intermediate Similarity NPC311339
0.7724 Intermediate Similarity NPC470765
0.7714 Intermediate Similarity NPC77273
0.7705 Intermediate Similarity NPC228739
0.7705 Intermediate Similarity NPC51079
0.77 Intermediate Similarity NPC288903
0.7698 Intermediate Similarity NPC470278
0.7692 Intermediate Similarity NPC62765
0.7667 Intermediate Similarity NPC988
0.7667 Intermediate Similarity NPC238861
0.7667 Intermediate Similarity NPC77000
0.7667 Intermediate Similarity NPC289432
0.7664 Intermediate Similarity NPC61944
0.7661 Intermediate Similarity NPC473220
0.7661 Intermediate Similarity NPC470753
0.7661 Intermediate Similarity NPC472706
0.7658 Intermediate Similarity NPC329282
0.7658 Intermediate Similarity NPC85977
0.7656 Intermediate Similarity NPC329913
0.7652 Intermediate Similarity NPC66208
0.7647 Intermediate Similarity NPC254233
0.7647 Intermediate Similarity NPC293424
0.7642 Intermediate Similarity NPC125053
0.7638 Intermediate Similarity NPC7012
0.7638 Intermediate Similarity NPC477360
0.7638 Intermediate Similarity NPC238370
0.7636 Intermediate Similarity NPC25458
0.7632 Intermediate Similarity NPC273837
0.7619 Intermediate Similarity NPC27712
0.7619 Intermediate Similarity NPC473247
0.7619 Intermediate Similarity NPC475508
0.7611 Intermediate Similarity NPC249811
0.7611 Intermediate Similarity NPC211439
0.7607 Intermediate Similarity NPC470764
0.76 Intermediate Similarity NPC323103
0.76 Intermediate Similarity NPC472707
0.7597 Intermediate Similarity NPC477893
0.7597 Intermediate Similarity NPC477896
0.7589 Intermediate Similarity NPC105899
0.7583 Intermediate Similarity NPC328459
0.7583 Intermediate Similarity NPC202015
0.7583 Intermediate Similarity NPC90522
0.7578 Intermediate Similarity NPC477364
0.7568 Intermediate Similarity NPC234305
0.7565 Intermediate Similarity NPC291799
0.7563 Intermediate Similarity NPC240664
0.7563 Intermediate Similarity NPC152812
0.7563 Intermediate Similarity NPC217423
0.7563 Intermediate Similarity NPC45104
0.7563 Intermediate Similarity NPC45794
0.7559 Intermediate Similarity NPC475478
0.7559 Intermediate Similarity NPC469519
0.7545 Intermediate Similarity NPC112552
0.7544 Intermediate Similarity NPC40178
0.7544 Intermediate Similarity NPC281604
0.7544 Intermediate Similarity NPC318327
0.7525 Intermediate Similarity NPC270507
0.7522 Intermediate Similarity NPC475203
0.7522 Intermediate Similarity NPC472315
0.7522 Intermediate Similarity NPC474376
0.7522 Intermediate Similarity NPC472316
0.7521 Intermediate Similarity NPC232958
0.7521 Intermediate Similarity NPC72977
0.752 Intermediate Similarity NPC110211
0.752 Intermediate Similarity NPC204579
0.7519 Intermediate Similarity NPC477359
0.7519 Intermediate Similarity NPC43627
0.7519 Intermediate Similarity NPC477368
0.7519 Intermediate Similarity NPC474608
0.7519 Intermediate Similarity NPC472591
0.7519 Intermediate Similarity NPC126516
0.7519 Intermediate Similarity NPC203486
0.7519 Intermediate Similarity NPC48929
0.75 Intermediate Similarity NPC233860
0.75 Intermediate Similarity NPC233692
0.75 Intermediate Similarity NPC27633

  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 NPC17417 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
1.0 High Similarity NPD2182 Approved
0.96 High Similarity NPD164 Approved
0.9238 High Similarity NPD2181 Clinical (unspecified phase)
0.8641 High Similarity NPD1238 Approved
0.8 Intermediate Similarity NPD9259 Approved
0.8 Intermediate Similarity NPD9257 Approved
0.7981 Intermediate Similarity NPD1202 Approved
0.7965 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7946 Intermediate Similarity NPD2067 Discontinued
0.7857 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7833 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.776 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7692 Intermediate Similarity NPD9258 Approved
0.7692 Intermediate Similarity NPD9256 Approved
0.7686 Intermediate Similarity NPD6287 Discontinued
0.7667 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.7664 Intermediate Similarity NPD1989 Approved
0.7607 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7607 Intermediate Similarity NPD5951 Approved
0.7524 Intermediate Similarity NPD3672 Approved
0.7524 Intermediate Similarity NPD3673 Approved
0.75 Intermediate Similarity NPD9545 Approved
0.748 Intermediate Similarity NPD7008 Discontinued
0.7411 Intermediate Similarity NPD6647 Phase 2
0.7407 Intermediate Similarity NPD9260 Approved
0.7404 Intermediate Similarity NPD1087 Approved
0.7402 Intermediate Similarity NPD6832 Phase 2
0.736 Intermediate Similarity NPD2198 Approved
0.736 Intermediate Similarity NPD2199 Approved
0.7345 Intermediate Similarity NPD5909 Discontinued
0.7333 Intermediate Similarity NPD9493 Approved
0.73 Intermediate Similarity NPD9490 Approved
0.7297 Intermediate Similarity NPD2066 Phase 3
0.7287 Intermediate Similarity NPD3764 Approved
0.7257 Intermediate Similarity NPD1929 Approved
0.7257 Intermediate Similarity NPD1930 Approved
0.7257 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD1019 Discontinued
0.7236 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7227 Intermediate Similarity NPD1241 Discontinued
0.7222 Intermediate Similarity NPD1876 Approved
0.7217 Intermediate Similarity NPD3134 Approved
0.7207 Intermediate Similarity NPD9495 Approved
0.7196 Intermediate Similarity NPD1090 Approved
0.7196 Intermediate Similarity NPD1089 Approved
0.7196 Intermediate Similarity NPD1086 Approved
0.7193 Intermediate Similarity NPD1237 Approved
0.7184 Intermediate Similarity NPD9491 Approved
0.7168 Intermediate Similarity NPD1932 Approved
0.7156 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7155 Intermediate Similarity NPD1358 Approved
0.7143 Intermediate Similarity NPD5277 Phase 2
0.7131 Intermediate Similarity NPD2347 Approved
0.713 Intermediate Similarity NPD7609 Phase 3
0.7111 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD2346 Discontinued
0.7103 Intermediate Similarity NPD800 Approved
0.7075 Intermediate Similarity NPD650 Approved
0.7064 Intermediate Similarity NPD1088 Approved
0.7064 Intermediate Similarity NPD7631 Approved
0.7063 Intermediate Similarity NPD3972 Approved
0.7063 Intermediate Similarity NPD9717 Approved
0.7063 Intermediate Similarity NPD6637 Approved
0.7054 Intermediate Similarity NPD5926 Approved
0.7045 Intermediate Similarity NPD3373 Approved
0.7045 Intermediate Similarity NPD2979 Phase 3
0.7031 Intermediate Similarity NPD9567 Approved
0.7031 Intermediate Similarity NPD552 Approved
0.7031 Intermediate Similarity NPD553 Approved
0.703 Intermediate Similarity NPD227 Approved
0.703 Intermediate Similarity NPD225 Approved
0.7025 Intermediate Similarity NPD2629 Approved
0.7023 Intermediate Similarity NPD2313 Discontinued
0.7016 Intermediate Similarity NPD5691 Approved
0.7015 Intermediate Similarity NPD2569 Approved
0.7015 Intermediate Similarity NPD2567 Approved
0.6992 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6985 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6978 Remote Similarity NPD7236 Approved
0.6975 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6967 Remote Similarity NPD4198 Discontinued
0.6963 Remote Similarity NPD2799 Discontinued
0.6957 Remote Similarity NPD9261 Approved
0.6953 Remote Similarity NPD5667 Approved
0.6949 Remote Similarity NPD2329 Discontinued
0.6937 Remote Similarity NPD688 Clinical (unspecified phase)
0.6937 Remote Similarity NPD1693 Approved
0.6916 Remote Similarity NPD1282 Approved
0.6905 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6891 Remote Similarity NPD5236 Approved
0.6891 Remote Similarity NPD5237 Approved
0.6891 Remote Similarity NPD5235 Approved
0.6891 Remote Similarity NPD1317 Discontinued
0.6891 Remote Similarity NPD5239 Approved
0.6891 Remote Similarity NPD4234 Approved
0.6891 Remote Similarity NPD5240 Approved
0.6891 Remote Similarity NPD4233 Approved
0.688 Remote Similarity NPD5585 Approved
0.6875 Remote Similarity NPD182 Clinical (unspecified phase)
0.6866 Remote Similarity NPD230 Phase 1
0.6857 Remote Similarity NPD3971 Phase 1
0.685 Remote Similarity NPD1281 Approved
0.685 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6847 Remote Similarity NPD1563 Approved
0.6846 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6846 Remote Similarity NPD6085 Phase 2
0.6846 Remote Similarity NPD2798 Approved
0.6842 Remote Similarity NPD7798 Approved
0.6842 Remote Similarity NPD7713 Phase 3
0.6838 Remote Similarity NPD3748 Approved
0.6835 Remote Similarity NPD4628 Phase 3
0.6833 Remote Similarity NPD2201 Approved
0.6827 Remote Similarity NPD226 Approved
0.6825 Remote Similarity NPD5305 Approved
0.6825 Remote Similarity NPD5306 Approved
0.6818 Remote Similarity NPD6039 Approved
0.6818 Remote Similarity NPD1239 Approved
0.6815 Remote Similarity NPD3528 Clinical (unspecified phase)
0.681 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6806 Remote Similarity NPD6591 Clinical (unspecified phase)
0.68 Remote Similarity NPD1894 Discontinued
0.6791 Remote Similarity NPD4307 Phase 2
0.6789 Remote Similarity NPD5347 Phase 2
0.6789 Remote Similarity NPD5346 Phase 2
0.6788 Remote Similarity NPD2935 Discontinued
0.6777 Remote Similarity NPD9508 Approved
0.6777 Remote Similarity NPD969 Suspended
0.6774 Remote Similarity NPD405 Clinical (unspecified phase)
0.6772 Remote Similarity NPD3496 Discontinued
0.6772 Remote Similarity NPD4106 Approved
0.6772 Remote Similarity NPD4136 Approved
0.6772 Remote Similarity NPD4135 Approved
0.6769 Remote Similarity NPD2797 Approved
0.6769 Remote Similarity NPD3267 Approved
0.6769 Remote Similarity NPD3266 Approved
0.6769 Remote Similarity NPD1203 Approved
0.6765 Remote Similarity NPD2670 Approved
0.6763 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6759 Remote Similarity NPD4793 Discontinued
0.6752 Remote Similarity NPD3047 Approved
0.6752 Remote Similarity NPD3046 Approved
0.6752 Remote Similarity NPD3048 Approved
0.675 Remote Similarity NPD1752 Approved
0.675 Remote Similarity NPD1756 Approved
0.675 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6748 Remote Similarity NPD4766 Approved
0.6741 Remote Similarity NPD1933 Approved
0.6741 Remote Similarity NPD447 Suspended
0.6741 Remote Similarity NPD4622 Approved
0.6741 Remote Similarity NPD4618 Approved
0.6736 Remote Similarity NPD7239 Suspended
0.6723 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6723 Remote Similarity NPD9264 Approved
0.6723 Remote Similarity NPD9267 Approved
0.6723 Remote Similarity NPD9263 Approved
0.6721 Remote Similarity NPD7094 Approved
0.6721 Remote Similarity NPD2607 Approved
0.6721 Remote Similarity NPD6858 Approved
0.6719 Remote Similarity NPD4807 Approved
0.6719 Remote Similarity NPD4806 Approved
0.6716 Remote Similarity NPD7961 Discontinued
0.6715 Remote Similarity NPD3170 Approved
0.6714 Remote Similarity NPD7003 Approved
0.6714 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6713 Remote Similarity NPD6273 Approved
0.6693 Remote Similarity NPD17 Approved
0.6693 Remote Similarity NPD4626 Approved
0.6693 Remote Similarity NPD1104 Approved
0.6692 Remote Similarity NPD1283 Approved
0.669 Remote Similarity NPD3226 Approved
0.6667 Remote Similarity NPD2650 Approved
0.6667 Remote Similarity NPD3140 Approved
0.6667 Remote Similarity NPD3142 Approved
0.6667 Remote Similarity NPD1564 Approved
0.6667 Remote Similarity NPD1565 Approved
0.6667 Remote Similarity NPD2438 Suspended
0.6667 Remote Similarity NPD3887 Approved
0.6667 Remote Similarity NPD74 Approved
0.6667 Remote Similarity NPD4878 Approved
0.6667 Remote Similarity NPD9266 Approved
0.6667 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2652 Approved
0.6667 Remote Similarity NPD3495 Discontinued
0.6667 Remote Similarity NPD1566 Phase 3
0.6667 Remote Similarity NPD2531 Phase 2
0.6643 Remote Similarity NPD2534 Approved
0.6643 Remote Similarity NPD2532 Approved
0.6643 Remote Similarity NPD2533 Approved
0.6642 Remote Similarity NPD5689 Approved
0.6642 Remote Similarity NPD3268 Approved
0.6642 Remote Similarity NPD5688 Approved
0.6639 Remote Similarity NPD6685 Approved
0.662 Remote Similarity NPD7440 Discontinued
0.6619 Remote Similarity NPD1471 Phase 3
0.6619 Remote Similarity NPD7611 Approved
0.6615 Remote Similarity NPD4359 Approved
0.6614 Remote Similarity NPD1651 Approved
0.6614 Remote Similarity NPD4105 Approved
0.6614 Remote Similarity NPD4102 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