Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC56493

*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
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 22387.2 nM PMID[486907]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 31622.8 nM PMID[486906]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 25929.0 nM PMID[486907]
NPT161 Individual Protein Rap guanine nucleotide exchange factor 4 Homo sapiens Potency n.a. 35481.3 nM PMID[486907]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 35481.3 nM PMID[486906]
NPT2 Others Unspecified Potency = 5.2 nM PMID[486907]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 18526.0 nM PMID[486907]
NPT2 Others Unspecified Potency n.a. 42163.2 nM PMID[486906]
NPT2 Others Unspecified Potency n.a. 55816 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 15355.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 31105.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27723.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 38570.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 69637.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 48557.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21875.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 78134.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 111.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 30637.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9836.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 385.7 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 NPC56493 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
0.99 High Similarity NPC17417
0.99 High Similarity NPC10251
0.9899 High Similarity NPC119271
0.9802 High Similarity NPC196246
0.9802 High Similarity NPC174099
0.9802 High Similarity NPC93084
0.9802 High Similarity NPC214067
0.9802 High Similarity NPC251854
0.9706 High Similarity NPC1082
0.9706 High Similarity NPC305912
0.9697 High Similarity NPC31786
0.9612 High Similarity NPC321852
0.9612 High Similarity NPC270699
0.9612 High Similarity NPC82899
0.9515 High Similarity NPC260818
0.9429 High Similarity NPC153053
0.932 High Similarity NPC85493
0.9245 High Similarity NPC307651
0.9208 High Similarity NPC89886
0.9192 High Similarity NPC78701
0.9192 High Similarity NPC35448
0.9135 High Similarity NPC83628
0.9135 High Similarity NPC265407
0.9109 High Similarity NPC45613
0.91 High Similarity NPC146351
0.9091 High Similarity NPC276775
0.9091 High Similarity NPC92754
0.9091 High Similarity NPC249912
0.902 High Similarity NPC474365
0.902 High Similarity NPC301943
0.9 High Similarity NPC225060
0.8962 High Similarity NPC474157
0.8942 High Similarity NPC30594
0.8942 High Similarity NPC37622
0.8889 High Similarity NPC130398
0.8846 High Similarity NPC209632
0.8835 High Similarity NPC60679
0.8824 High Similarity NPC42211
0.8824 High Similarity NPC70624
0.8807 High Similarity NPC210092
0.8785 High Similarity NPC210089
0.8774 High Similarity NPC469636
0.875 High Similarity NPC114594
0.8727 High Similarity NPC149691
0.8725 High Similarity NPC325497
0.8725 High Similarity NPC203925
0.8725 High Similarity NPC118343
0.8667 High Similarity NPC269457
0.8641 High Similarity NPC282895
0.8624 High Similarity NPC272524
0.8611 High Similarity NPC167504
0.8598 High Similarity NPC269023
0.8598 High Similarity NPC99846
0.8558 High Similarity NPC188895
0.8545 High Similarity NPC237366
0.8545 High Similarity NPC308744
0.8532 High Similarity NPC79496
0.8468 Intermediate Similarity NPC474685
0.8455 Intermediate Similarity NPC128368
0.8447 Intermediate Similarity NPC229242
0.8426 Intermediate Similarity NPC474364
0.8384 Intermediate Similarity NPC173443
0.8378 Intermediate Similarity NPC474363
0.8305 Intermediate Similarity NPC246166
0.8304 Intermediate Similarity NPC306740
0.8288 Intermediate Similarity NPC161611
0.8273 Intermediate Similarity NPC476003
0.823 Intermediate Similarity NPC100353
0.8214 Intermediate Similarity NPC477411
0.8214 Intermediate Similarity NPC196075
0.8208 Intermediate Similarity NPC284477
0.82 Intermediate Similarity NPC220893
0.819 Intermediate Similarity NPC473243
0.8182 Intermediate Similarity NPC89377
0.8165 Intermediate Similarity NPC470391
0.8151 Intermediate Similarity NPC295664
0.8125 Intermediate Similarity NPC474176
0.812 Intermediate Similarity NPC50872
0.8108 Intermediate Similarity NPC243355
0.8103 Intermediate Similarity NPC204784
0.8081 Intermediate Similarity NPC318107
0.807 Intermediate Similarity NPC226093
0.8058 Intermediate Similarity NPC261181
0.8036 Intermediate Similarity NPC474314
0.8036 Intermediate Similarity NPC158282
0.8036 Intermediate Similarity NPC212415
0.8017 Intermediate Similarity NPC169913
0.8 Intermediate Similarity NPC270654
0.7983 Intermediate Similarity NPC223351
0.7982 Intermediate Similarity NPC228936
0.7982 Intermediate Similarity NPC474095
0.798 Intermediate Similarity NPC58616
0.798 Intermediate Similarity NPC294134
0.7965 Intermediate Similarity NPC13784
0.7963 Intermediate Similarity NPC255676
0.7944 Intermediate Similarity NPC473325
0.7934 Intermediate Similarity NPC121272
0.7934 Intermediate Similarity NPC275576
0.7934 Intermediate Similarity NPC476599
0.7931 Intermediate Similarity NPC469574
0.7921 Intermediate Similarity NPC304760
0.7913 Intermediate Similarity NPC135730
0.787 Intermediate Similarity NPC304873
0.7869 Intermediate Similarity NPC51292
0.7864 Intermediate Similarity NPC119631
0.785 Intermediate Similarity NPC217621
0.7833 Intermediate Similarity NPC472703
0.7833 Intermediate Similarity NPC46634
0.783 Intermediate Similarity NPC253423
0.7826 Intermediate Similarity NPC81808
0.7805 Intermediate Similarity NPC51448
0.7805 Intermediate Similarity NPC115797
0.7778 Intermediate Similarity NPC228318
0.7778 Intermediate Similarity NPC288903
0.7769 Intermediate Similarity NPC228739
0.7769 Intermediate Similarity NPC472704
0.7769 Intermediate Similarity NPC471466
0.7767 Intermediate Similarity NPC213156
0.7767 Intermediate Similarity NPC240108
0.7767 Intermediate Similarity NPC62765
0.7736 Intermediate Similarity NPC61944
0.7727 Intermediate Similarity NPC85977
0.7719 Intermediate Similarity NPC66208
0.7706 Intermediate Similarity NPC25458
0.7698 Intermediate Similarity NPC472394
0.768 Intermediate Similarity NPC147561
0.768 Intermediate Similarity NPC272946
0.768 Intermediate Similarity NPC42234
0.7679 Intermediate Similarity NPC249811
0.7679 Intermediate Similarity NPC211439
0.7677 Intermediate Similarity NPC323103
0.7672 Intermediate Similarity NPC470764
0.7672 Intermediate Similarity NPC474408
0.767 Intermediate Similarity NPC9822
0.7667 Intermediate Similarity NPC144547
0.7658 Intermediate Similarity NPC105899
0.7656 Intermediate Similarity NPC311339
0.7647 Intermediate Similarity NPC90522
0.7647 Intermediate Similarity NPC328459
0.7642 Intermediate Similarity NPC470765
0.7636 Intermediate Similarity NPC234305
0.7632 Intermediate Similarity NPC291799
0.7627 Intermediate Similarity NPC217423
0.7627 Intermediate Similarity NPC45104
0.7627 Intermediate Similarity NPC240664
0.7623 Intermediate Similarity NPC51079
0.7619 Intermediate Similarity NPC77273
0.7619 Intermediate Similarity NPC470278
0.7615 Intermediate Similarity NPC112552
0.7611 Intermediate Similarity NPC318327
0.76 Intermediate Similarity NPC270507
0.7589 Intermediate Similarity NPC475203
0.7589 Intermediate Similarity NPC472315
0.7589 Intermediate Similarity NPC474376
0.7589 Intermediate Similarity NPC472316
0.7583 Intermediate Similarity NPC238861
0.7583 Intermediate Similarity NPC77000
0.7583 Intermediate Similarity NPC72977
0.7583 Intermediate Similarity NPC289432
0.7583 Intermediate Similarity NPC988
0.7581 Intermediate Similarity NPC470753
0.7581 Intermediate Similarity NPC472706
0.7581 Intermediate Similarity NPC473220
0.7578 Intermediate Similarity NPC329913
0.7568 Intermediate Similarity NPC329282
0.7563 Intermediate Similarity NPC94298
0.7563 Intermediate Similarity NPC254233
0.7563 Intermediate Similarity NPC94637
0.7563 Intermediate Similarity NPC27633
0.7563 Intermediate Similarity NPC293424
0.7561 Intermediate Similarity NPC125053
0.7559 Intermediate Similarity NPC7012
0.7559 Intermediate Similarity NPC238370
0.7559 Intermediate Similarity NPC477360
0.7544 Intermediate Similarity NPC273837
0.754 Intermediate Similarity NPC27712
0.754 Intermediate Similarity NPC473247
0.754 Intermediate Similarity NPC475508
0.7523 Intermediate Similarity NPC228435
0.7523 Intermediate Similarity NPC98911
0.7523 Intermediate Similarity NPC472318
0.7521 Intermediate Similarity NPC186933
0.752 Intermediate Similarity NPC472707
0.7519 Intermediate Similarity NPC477896
0.7519 Intermediate Similarity NPC477893
0.75 Intermediate Similarity NPC477364
0.75 Intermediate Similarity NPC202015
0.75 Intermediate Similarity NPC103387
0.748 Intermediate Similarity NPC469519
0.748 Intermediate Similarity NPC475478
0.7479 Intermediate Similarity NPC45794
0.7479 Intermediate Similarity NPC152812
0.7478 Intermediate Similarity NPC474057
0.7477 Intermediate Similarity NPC160382
0.7475 Intermediate Similarity NPC121800
0.7459 Intermediate Similarity NPC26285
0.7458 Intermediate Similarity NPC188907
0.7458 Intermediate Similarity NPC220540
0.7456 Intermediate Similarity NPC281604
0.7456 Intermediate Similarity NPC40178

  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 NPC56493 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
0.99 High Similarity NPD2182 Approved
0.9697 High Similarity NPD164 Approved
0.9143 High Similarity NPD2181 Clinical (unspecified phase)
0.8725 High Similarity NPD1238 Approved
0.8081 Intermediate Similarity NPD9259 Approved
0.8081 Intermediate Similarity NPD9257 Approved
0.8058 Intermediate Similarity NPD1202 Approved
0.8036 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7899 Intermediate Similarity NPD518 Clinical (unspecified phase)
0.7857 Intermediate Similarity NPD2067 Discontinued
0.7768 Intermediate Similarity NPD6831 Clinical (unspecified phase)
0.7767 Intermediate Similarity NPD9256 Approved
0.7767 Intermediate Similarity NPD9258 Approved
0.768 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.7672 Intermediate Similarity NPD690 Clinical (unspecified phase)
0.7603 Intermediate Similarity NPD6287 Discontinued
0.7583 Intermediate Similarity NPD3412 Clinical (unspecified phase)
0.757 Intermediate Similarity NPD1989 Approved
0.7563 Intermediate Similarity NPD9545 Approved
0.7521 Intermediate Similarity NPD5951 Approved
0.7477 Intermediate Similarity NPD9260 Approved
0.7476 Intermediate Similarity NPD1087 Approved
0.7429 Intermediate Similarity NPD3673 Approved
0.7429 Intermediate Similarity NPD3672 Approved
0.7402 Intermediate Similarity NPD7008 Discontinued
0.7395 Intermediate Similarity NPD9493 Approved
0.7374 Intermediate Similarity NPD9490 Approved
0.7323 Intermediate Similarity NPD6832 Phase 2
0.7321 Intermediate Similarity NPD6647 Phase 2
0.7302 Intermediate Similarity NPD1019 Discontinued
0.7288 Intermediate Similarity NPD1241 Discontinued
0.728 Intermediate Similarity NPD2199 Approved
0.728 Intermediate Similarity NPD2198 Approved
0.7273 Intermediate Similarity NPD9495 Approved
0.7264 Intermediate Similarity NPD1090 Approved
0.7264 Intermediate Similarity NPD1089 Approved
0.7264 Intermediate Similarity NPD1086 Approved
0.7257 Intermediate Similarity NPD1237 Approved
0.7257 Intermediate Similarity NPD5909 Discontinued
0.7255 Intermediate Similarity NPD9491 Approved
0.7217 Intermediate Similarity NPD1358 Approved
0.7209 Intermediate Similarity NPD3764 Approved
0.7207 Intermediate Similarity NPD2066 Phase 3
0.717 Intermediate Similarity NPD800 Approved
0.7168 Intermediate Similarity NPD1929 Approved
0.7168 Intermediate Similarity NPD1931 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD1930 Approved
0.7165 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7154 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1876 Approved
0.7143 Intermediate Similarity NPD650 Approved
0.713 Intermediate Similarity NPD1088 Approved
0.713 Intermediate Similarity NPD3134 Approved
0.712 Intermediate Similarity NPD9717 Approved
0.71 Intermediate Similarity NPD225 Approved
0.71 Intermediate Similarity NPD227 Approved
0.7087 Intermediate Similarity NPD552 Approved
0.7087 Intermediate Similarity NPD553 Approved
0.7087 Intermediate Similarity NPD9567 Approved
0.708 Intermediate Similarity NPD1932 Approved
0.7064 Intermediate Similarity NPD5122 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD5277 Phase 2
0.7049 Intermediate Similarity NPD2347 Approved
0.7037 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD2346 Discontinued
0.7037 Intermediate Similarity NPD7609 Phase 3
0.7018 Intermediate Similarity NPD9261 Approved
0.7 Intermediate Similarity NPD688 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1693 Approved
0.6984 Remote Similarity NPD6637 Approved
0.6984 Remote Similarity NPD3972 Approved
0.6981 Remote Similarity NPD1282 Approved
0.6972 Remote Similarity NPD7631 Approved
0.697 Remote Similarity NPD2979 Phase 3
0.697 Remote Similarity NPD3373 Approved
0.6964 Remote Similarity NPD5926 Approved
0.6949 Remote Similarity NPD1317 Discontinued
0.6947 Remote Similarity NPD2313 Discontinued
0.6942 Remote Similarity NPD2629 Approved
0.694 Remote Similarity NPD2567 Approved
0.694 Remote Similarity NPD2569 Approved
0.6935 Remote Similarity NPD5691 Approved
0.6929 Remote Similarity NPD182 Clinical (unspecified phase)
0.6917 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6917 Remote Similarity NPD230 Phase 1
0.6912 Remote Similarity NPD7702 Clinical (unspecified phase)
0.6909 Remote Similarity NPD1563 Approved
0.6906 Remote Similarity NPD7236 Approved
0.6905 Remote Similarity NPD1281 Approved
0.6905 Remote Similarity NPD1547 Clinical (unspecified phase)
0.6893 Remote Similarity NPD226 Approved
0.6891 Remote Similarity NPD4141 Clinical (unspecified phase)
0.6889 Remote Similarity NPD2799 Discontinued
0.6885 Remote Similarity NPD4198 Discontinued
0.6881 Remote Similarity NPD1239 Approved
0.6875 Remote Similarity NPD5667 Approved
0.6864 Remote Similarity NPD2329 Discontinued
0.6833 Remote Similarity NPD969 Suspended
0.6833 Remote Similarity NPD9508 Approved
0.6829 Remote Similarity NPD405 Clinical (unspecified phase)
0.6825 Remote Similarity NPD7457 Clinical (unspecified phase)
0.6822 Remote Similarity NPD1203 Approved
0.6807 Remote Similarity NPD5239 Approved
0.6807 Remote Similarity NPD5236 Approved
0.6807 Remote Similarity NPD5237 Approved
0.6807 Remote Similarity NPD1756 Approved
0.6807 Remote Similarity NPD4233 Approved
0.6807 Remote Similarity NPD5240 Approved
0.6807 Remote Similarity NPD4234 Approved
0.6807 Remote Similarity NPD5235 Approved
0.6807 Remote Similarity NPD1752 Approved
0.68 Remote Similarity NPD5585 Approved
0.6791 Remote Similarity NPD447 Suspended
0.678 Remote Similarity NPD9263 Approved
0.678 Remote Similarity NPD9267 Approved
0.678 Remote Similarity NPD9264 Approved
0.678 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6769 Remote Similarity NPD2798 Approved
0.6769 Remote Similarity NPD6085 Phase 2
0.6769 Remote Similarity NPD5740 Clinical (unspecified phase)
0.6767 Remote Similarity NPD7713 Phase 3
0.6765 Remote Similarity NPD3748 Approved
0.6763 Remote Similarity NPD4628 Phase 3
0.6762 Remote Similarity NPD3971 Phase 1
0.6754 Remote Similarity NPD7798 Approved
0.675 Remote Similarity NPD2201 Approved
0.6746 Remote Similarity NPD5305 Approved
0.6746 Remote Similarity NPD17 Approved
0.6746 Remote Similarity NPD1104 Approved
0.6746 Remote Similarity NPD5306 Approved
0.6744 Remote Similarity NPD1283 Approved
0.6742 Remote Similarity NPD6039 Approved
0.6741 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6736 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6726 Remote Similarity NPD1565 Approved
0.6726 Remote Similarity NPD1566 Phase 3
0.6726 Remote Similarity NPD1564 Approved
0.6724 Remote Similarity NPD5738 Clinical (unspecified phase)
0.6723 Remote Similarity NPD74 Approved
0.6723 Remote Similarity NPD9266 Approved
0.672 Remote Similarity NPD1894 Discontinued
0.6716 Remote Similarity NPD4307 Phase 2
0.6715 Remote Similarity NPD2935 Discontinued
0.6697 Remote Similarity NPD5347 Phase 2
0.6697 Remote Similarity NPD5346 Phase 2
0.6693 Remote Similarity NPD4106 Approved
0.6693 Remote Similarity NPD4135 Approved
0.6693 Remote Similarity NPD4136 Approved
0.6693 Remote Similarity NPD3496 Discontinued
0.6692 Remote Similarity NPD3267 Approved
0.6692 Remote Similarity NPD3266 Approved
0.6692 Remote Similarity NPD2797 Approved
0.6691 Remote Similarity NPD2670 Approved
0.6691 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3046 Approved
0.6667 Remote Similarity NPD4618 Approved
0.6667 Remote Similarity NPD1933 Approved
0.6667 Remote Similarity NPD4766 Approved
0.6667 Remote Similarity NPD3048 Approved
0.6667 Remote Similarity NPD3047 Approved
0.6667 Remote Similarity NPD1651 Approved
0.6667 Remote Similarity NPD1508 Approved
0.6667 Remote Similarity NPD1471 Phase 3
0.6667 Remote Similarity NPD4793 Discontinued
0.6667 Remote Similarity NPD4622 Approved
0.6667 Remote Similarity NPD7239 Suspended
0.6667 Remote Similarity NPD3646 Clinical (unspecified phase)
0.6643 Remote Similarity NPD1878 Clinical (unspecified phase)
0.6643 Remote Similarity NPD7003 Approved
0.6643 Remote Similarity NPD6273 Approved
0.6642 Remote Similarity NPD7961 Discontinued
0.6642 Remote Similarity NPD1109 Approved
0.6642 Remote Similarity NPD3170 Approved
0.6642 Remote Similarity NPD1110 Approved
0.6641 Remote Similarity NPD4807 Approved
0.6641 Remote Similarity NPD4806 Approved
0.6639 Remote Similarity NPD2607 Approved
0.6639 Remote Similarity NPD6858 Approved
0.6639 Remote Similarity NPD7094 Approved
0.6621 Remote Similarity NPD3226 Approved
0.6619 Remote Similarity NPD970 Clinical (unspecified phase)
0.6618 Remote Similarity NPD1654 Clinical (unspecified phase)
0.6614 Remote Similarity NPD1362 Clinical (unspecified phase)
0.6614 Remote Similarity NPD4626 Approved
0.661 Remote Similarity NPD9697 Approved
0.6596 Remote Similarity NPD3887 Approved
0.6594 Remote Similarity NPD2438 Suspended
0.6594 Remote Similarity NPD2531 Phase 2
0.6593 Remote Similarity NPD3142 Approved
0.6593 Remote Similarity NPD3140 Approved
0.6593 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6589 Remote Similarity NPD1481 Phase 2
0.6589 Remote Similarity NPD4878 Approved
0.6589 Remote Similarity NPD1608 Approved
0.6585 Remote Similarity NPD2650 Approved
0.6585 Remote Similarity NPD2652 Approved
0.6579 Remote Similarity NPD3495 Discontinued
0.6573 Remote Similarity NPD2532 Approved
0.6573 Remote Similarity NPD2534 Approved
0.6573 Remote Similarity NPD2533 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