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  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC176858

*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
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 39810.7 nM PMID[470847]
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 28183.8 nM PMID[470847]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 3162.3 nM PMID[470847]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 31622.8 nM PMID[470847]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 12589.3 nM PMID[470847]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 1122.0 nM PMID[470847]
NPT1474 Individual Protein ATP-dependent Clp protease proteolytic subunit Bacillus subtilis (strain 168) Potency n.a. 28183.8 nM PMID[470850]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 66824.2 nM PMID[470847]
NPT157 Individual Protein Breast cancer type 1 susceptibility protein Homo sapiens Potency n.a. 17782.8 nM PMID[470850]
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency n.a. 50118.7 nM PMID[470847]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 23710.1 nM PMID[470847]
NPT71 Cell Line HEK293 Homo sapiens IC50 > 100.0 ug.mL-1 PMID[470851]
NPT139 Cell Line HT-29 Homo sapiens IC50 > 100.0 ug.mL-1 PMID[470851]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1.4 ug.mL-1 PMID[470851]
NPT902 Individual Protein UDP-glucuronosyltransferase 1A4 Homo sapiens Km = 66000.0 nM PMID[470846]
NPT901 Individual Protein UDP-glucuronosyltransferase 1-1 Homo sapiens Activity = 0.0 pm/min/mg PMID[470849]
NPT699 Individual Protein UDP-glucuronosyltransferase 1-10 Homo sapiens Activity = 0.0 pm/min/mg PMID[470849]
NPT694 Individual Protein UDP-glucuronosyltransferase 1-3 Homo sapiens Activity = 77.0 pm/min/mg PMID[470849]
NPT902 Individual Protein UDP-glucuronosyltransferase 1A4 Homo sapiens Activity = 397.0 pm/min/mg PMID[470849]
NPT902 Individual Protein UDP-glucuronosyltransferase 1A4 Homo sapiens Activity = 510.0 pm/min/mg PMID[470849]
NPT702 Individual Protein UDP-glucuronosyltransferase 1-6 Homo sapiens Activity = 90.0 pm/min/mg PMID[470849]
NPT903 Individual Protein UDP-glucuronosyltransferase 1-7 Homo sapiens Activity = 0.0 pm/min/mg PMID[470849]
NPT695 Individual Protein UDP-glucuronosyltransferase 1-8 Homo sapiens Activity = 42.0 pm/min/mg PMID[470849]
NPT703 Individual Protein UDP-glucuronosyltransferase 1-9 Homo sapiens Activity = 300.0 pm/min/mg PMID[470849]
NPT704 Individual Protein UDP-glucuronosyltransferase 2B15 Homo sapiens Activity = 0.0 pm/min/mg PMID[470849]
NPT27 Others Unspecified Ratio IC50 = 1.0 n.a. PMID[470851]
NPT27 Others Unspecified Ratio IC50 > 69.0 n.a. PMID[470851]
NPT2 Others Unspecified Potency n.a. 25 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 50359.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 63095.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 70477.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55982 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1406.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 25239.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1577.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11274.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 56504.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 35322.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 62812.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11.2 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 NPC176858 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
0.9881 High Similarity NPC191444
0.9186 High Similarity NPC30445
0.8989 High Similarity NPC108800
0.875 High Similarity NPC111233
0.8242 Intermediate Similarity NPC173991
0.82 Intermediate Similarity NPC434
0.8022 Intermediate Similarity NPC262295
0.7843 Intermediate Similarity NPC79618
0.7831 Intermediate Similarity NPC271732
0.7778 Intermediate Similarity NPC119677
0.7677 Intermediate Similarity NPC323726
0.7674 Intermediate Similarity NPC301874
0.7609 Intermediate Similarity NPC229477
0.7596 Intermediate Similarity NPC302790
0.75 Intermediate Similarity NPC98269
0.75 Intermediate Similarity NPC325662
0.7396 Intermediate Similarity NPC78154
0.7312 Intermediate Similarity NPC169016
0.7209 Intermediate Similarity NPC229235
0.7209 Intermediate Similarity NPC219246
0.7184 Intermediate Similarity NPC291610
0.7159 Intermediate Similarity NPC122327
0.7159 Intermediate Similarity NPC113000
0.7159 Intermediate Similarity NPC112609
0.7111 Intermediate Similarity NPC290638
0.7108 Intermediate Similarity NPC113670
0.7105 Intermediate Similarity NPC258787
0.7105 Intermediate Similarity NPC161052
0.71 Intermediate Similarity NPC329430
0.7079 Intermediate Similarity NPC276699
0.7048 Intermediate Similarity NPC38262
0.7021 Intermediate Similarity NPC134825
0.7009 Intermediate Similarity NPC172170
0.6983 Remote Similarity NPC132146
0.6979 Remote Similarity NPC258046
0.6966 Remote Similarity NPC66775
0.6897 Remote Similarity NPC475915
0.6875 Remote Similarity NPC205652
0.6867 Remote Similarity NPC246588
0.686 Remote Similarity NPC267443
0.6848 Remote Similarity NPC12857
0.6824 Remote Similarity NPC291066
0.6814 Remote Similarity NPC317031
0.6813 Remote Similarity NPC139658
0.6809 Remote Similarity NPC307456
0.68 Remote Similarity NPC470926
0.6786 Remote Similarity NPC187036
0.6786 Remote Similarity NPC314141
0.6726 Remote Similarity NPC470550
0.6724 Remote Similarity NPC226143
0.6705 Remote Similarity NPC139416
0.6705 Remote Similarity NPC213570
0.6705 Remote Similarity NPC246822
0.6705 Remote Similarity NPC473206
0.6703 Remote Similarity NPC98976
0.67 Remote Similarity NPC92689
0.6697 Remote Similarity NPC37584
0.6696 Remote Similarity NPC313449
0.6695 Remote Similarity NPC268534
0.6694 Remote Similarity NPC179365
0.6694 Remote Similarity NPC250361
0.6667 Remote Similarity NPC474926
0.6667 Remote Similarity NPC104070
0.6667 Remote Similarity NPC15839
0.6636 Remote Similarity NPC178681
0.663 Remote Similarity NPC271642
0.6629 Remote Similarity NPC263385
0.6629 Remote Similarity NPC72670
0.6629 Remote Similarity NPC251490
0.6627 Remote Similarity NPC114327
0.6627 Remote Similarity NPC36357
0.6612 Remote Similarity NPC252794
0.661 Remote Similarity NPC215519
0.66 Remote Similarity NPC315403
0.6598 Remote Similarity NPC133162
0.6593 Remote Similarity NPC299134
0.6588 Remote Similarity NPC22786
0.6588 Remote Similarity NPC71009
0.6585 Remote Similarity NPC473762
0.6583 Remote Similarity NPC192533
0.6581 Remote Similarity NPC54102
0.6581 Remote Similarity NPC162689
0.6566 Remote Similarity NPC43655
0.6557 Remote Similarity NPC145754
0.6556 Remote Similarity NPC193578
0.6556 Remote Similarity NPC135433
0.6556 Remote Similarity NPC226999
0.6556 Remote Similarity NPC1008
0.6556 Remote Similarity NPC87099
0.6556 Remote Similarity NPC39799
0.6556 Remote Similarity NPC280135
0.6556 Remote Similarity NPC158028
0.6552 Remote Similarity NPC192209
0.6552 Remote Similarity NPC148140
0.6542 Remote Similarity NPC239854
0.6532 Remote Similarity NPC473587
0.6529 Remote Similarity NPC122718
0.6522 Remote Similarity NPC288232
0.6504 Remote Similarity NPC328590
0.6496 Remote Similarity NPC81561
0.6496 Remote Similarity NPC264580
0.6491 Remote Similarity NPC296163
0.6486 Remote Similarity NPC164802
0.6484 Remote Similarity NPC1901
0.6484 Remote Similarity NPC244738
0.648 Remote Similarity NPC475428
0.648 Remote Similarity NPC282398
0.6471 Remote Similarity NPC135924
0.6466 Remote Similarity NPC147957
0.6466 Remote Similarity NPC313673
0.6436 Remote Similarity NPC107135
0.6436 Remote Similarity NPC240134
0.6429 Remote Similarity NPC475450
0.6422 Remote Similarity NPC328877
0.6413 Remote Similarity NPC96835
0.6413 Remote Similarity NPC258492
0.64 Remote Similarity NPC60408
0.6395 Remote Similarity NPC200745
0.6395 Remote Similarity NPC29680
0.6387 Remote Similarity NPC179605
0.6387 Remote Similarity NPC279385
0.6387 Remote Similarity NPC317564
0.6386 Remote Similarity NPC198841
0.6378 Remote Similarity NPC473930
0.6364 Remote Similarity NPC41174
0.6349 Remote Similarity NPC22079
0.6348 Remote Similarity NPC57051
0.6346 Remote Similarity NPC476483
0.6346 Remote Similarity NPC322040
0.6344 Remote Similarity NPC307195
0.6337 Remote Similarity NPC297532
0.6333 Remote Similarity NPC103292
0.633 Remote Similarity NPC474430
0.6322 Remote Similarity NPC50266
0.6322 Remote Similarity NPC88566
0.631 Remote Similarity NPC65873
0.631 Remote Similarity NPC120441
0.631 Remote Similarity NPC300345
0.631 Remote Similarity NPC212114
0.6286 Remote Similarity NPC108339
0.6279 Remote Similarity NPC150196
0.6279 Remote Similarity NPC248705
0.6279 Remote Similarity NPC310758
0.6279 Remote Similarity NPC54368
0.6279 Remote Similarity NPC238023
0.6279 Remote Similarity NPC210849
0.6265 Remote Similarity NPC149436
0.625 Remote Similarity NPC155172
0.625 Remote Similarity NPC32312
0.625 Remote Similarity NPC198023
0.625 Remote Similarity NPC264470
0.624 Remote Similarity NPC209389
0.6239 Remote Similarity NPC222982
0.6207 Remote Similarity NPC66517
0.6198 Remote Similarity NPC257490
0.619 Remote Similarity NPC469330
0.619 Remote Similarity NPC269586
0.618 Remote Similarity NPC178527
0.618 Remote Similarity NPC36440
0.6167 Remote Similarity NPC91958
0.6165 Remote Similarity NPC473429
0.6163 Remote Similarity NPC147062
0.6154 Remote Similarity NPC200936
0.6154 Remote Similarity NPC198988
0.6146 Remote Similarity NPC66270
0.6146 Remote Similarity NPC255345
0.6146 Remote Similarity NPC245896
0.6139 Remote Similarity NPC203076
0.6136 Remote Similarity NPC45756
0.6136 Remote Similarity NPC21211
0.6129 Remote Similarity NPC54269
0.6122 Remote Similarity NPC231986
0.6116 Remote Similarity NPC150323
0.6111 Remote Similarity NPC197680
0.6111 Remote Similarity NPC259098
0.6111 Remote Similarity NPC6107
0.6107 Remote Similarity NPC325252
0.6105 Remote Similarity NPC110264
0.609 Remote Similarity NPC312092
0.6082 Remote Similarity NPC159661
0.608 Remote Similarity NPC322433
0.6078 Remote Similarity NPC473031
0.6071 Remote Similarity NPC277704
0.6071 Remote Similarity NPC474695
0.6063 Remote Similarity NPC472245
0.6061 Remote Similarity NPC314102
0.6061 Remote Similarity NPC251722
0.6055 Remote Similarity NPC75496
0.6047 Remote Similarity NPC8235
0.6047 Remote Similarity NPC64270
0.6044 Remote Similarity NPC22760
0.6033 Remote Similarity NPC177684
0.6033 Remote Similarity NPC291962
0.6032 Remote Similarity NPC478079
0.602 Remote Similarity NPC315216
0.602 Remote Similarity NPC50063
0.6019 Remote Similarity NPC262393
0.6018 Remote Similarity NPC473498
0.6015 Remote Similarity NPC169433
0.6 Remote Similarity NPC113837

  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 NPC176858 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
0.8061 Intermediate Similarity NPD4734 Approved
0.8061 Intermediate Similarity NPD4735 Approved
0.7547 Intermediate Similarity NPD2039 Approved
0.7547 Intermediate Similarity NPD2038 Approved
0.7529 Intermediate Similarity NPD294 Approved
0.7529 Intermediate Similarity NPD292 Approved
0.75 Intermediate Similarity NPD6300 Approved
0.75 Intermediate Similarity NPD6299 Approved
0.7404 Intermediate Similarity NPD990 Approved
0.7404 Intermediate Similarity NPD993 Approved
0.7383 Intermediate Similarity NPD2999 Approved
0.7383 Intermediate Similarity NPD3001 Approved
0.7358 Intermediate Similarity NPD7633 Discontinued
0.7253 Intermediate Similarity NPD1617 Discontinued
0.7238 Intermediate Similarity NPD3546 Approved
0.7238 Intermediate Similarity NPD3545 Approved
0.7222 Intermediate Similarity NPD79 Approved
0.7222 Intermediate Similarity NPD9563 Approved
0.7222 Intermediate Similarity NPD9564 Approved
0.7196 Intermediate Similarity NPD4116 Approved
0.717 Intermediate Similarity NPD4114 Approved
0.717 Intermediate Similarity NPD4115 Approved
0.717 Intermediate Similarity NPD5253 Approved
0.7159 Intermediate Similarity NPD80 Approved
0.7159 Intermediate Similarity NPD9589 Approved
0.7159 Intermediate Similarity NPD9592 Approved
0.7159 Intermediate Similarity NPD9591 Approved
0.7159 Intermediate Similarity NPD9593 Approved
0.7159 Intermediate Similarity NPD9588 Approved
0.7159 Intermediate Similarity NPD9590 Approved
0.7159 Intermediate Similarity NPD9594 Approved
0.7108 Intermediate Similarity NPD675 Discontinued
0.71 Intermediate Similarity NPD5554 Approved
0.7037 Intermediate Similarity NPD1539 Approved
0.703 Intermediate Similarity NPD2005 Discontinued
0.7021 Intermediate Similarity NPD2001 Discontinued
0.6957 Remote Similarity NPD590 Approved
0.6957 Remote Similarity NPD589 Approved
0.6947 Remote Similarity NPD2538 Approved
0.6947 Remote Similarity NPD9395 Approved
0.6947 Remote Similarity NPD2539 Approved
0.6939 Remote Similarity NPD5656 Clinical (unspecified phase)
0.6937 Remote Similarity NPD2914 Approved
0.6937 Remote Similarity NPD2913 Approved
0.6907 Remote Similarity NPD4146 Approved
0.6907 Remote Similarity NPD4145 Approved
0.6882 Remote Similarity NPD260 Discontinued
0.6869 Remote Similarity NPD5915 Approved
0.6863 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6848 Remote Similarity NPD295 Approved
0.6848 Remote Similarity NPD296 Approved
0.6848 Remote Similarity NPD293 Approved
0.6827 Remote Similarity NPD1946 Clinical (unspecified phase)
0.6822 Remote Similarity NPD564 Approved
0.6822 Remote Similarity NPD563 Approved
0.6809 Remote Similarity NPD3035 Approved
0.68 Remote Similarity NPD4543 Discontinued
0.6796 Remote Similarity NPD716 Approved
0.6783 Remote Similarity NPD1216 Clinical (unspecified phase)
0.6778 Remote Similarity NPD505 Clinical (unspecified phase)
0.6762 Remote Similarity NPD1916 Discontinued
0.6754 Remote Similarity NPD2467 Approved
0.6754 Remote Similarity NPD2463 Approved
0.6754 Remote Similarity NPD1596 Approved
0.6754 Remote Similarity NPD2464 Approved
0.6752 Remote Similarity NPD1236 Phase 3
0.675 Remote Similarity NPD6900 Discontinued
0.6737 Remote Similarity NPD4169 Approved
0.6737 Remote Similarity NPD4701 Clinical (unspecified phase)
0.6737 Remote Similarity NPD4170 Approved
0.6735 Remote Similarity NPD2002 Discontinued
0.6735 Remote Similarity NPD3428 Approved
0.6735 Remote Similarity NPD3426 Approved
0.6733 Remote Similarity NPD4407 Approved
0.6733 Remote Similarity NPD4405 Approved
0.6733 Remote Similarity NPD4408 Approved
0.6729 Remote Similarity NPD2795 Clinical (unspecified phase)
0.6729 Remote Similarity NPD4936 Approved
0.6729 Remote Similarity NPD4937 Approved
0.6727 Remote Similarity NPD1108 Approved
0.6727 Remote Similarity NPD1107 Approved
0.6726 Remote Similarity NPD5631 Phase 3
0.6726 Remote Similarity NPD5629 Discontinued
0.6723 Remote Similarity NPD2938 Approved
0.6723 Remote Similarity NPD2940 Approved
0.6723 Remote Similarity NPD1640 Clinical (unspecified phase)
0.6721 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6721 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6701 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6696 Remote Similarity NPD7481 Approved
0.6696 Remote Similarity NPD7480 Approved
0.6667 Remote Similarity NPD262 Approved
0.6667 Remote Similarity NPD4545 Approved
0.6667 Remote Similarity NPD263 Approved
0.6667 Remote Similarity NPD1723 Phase 2
0.6667 Remote Similarity NPD462 Approved
0.6667 Remote Similarity NPD463 Approved
0.6667 Remote Similarity NPD4542 Approved
0.6667 Remote Similarity NPD1036 Approved
0.6667 Remote Similarity NPD947 Approved
0.6667 Remote Similarity NPD464 Approved
0.6667 Remote Similarity NPD9397 Approved
0.6667 Remote Similarity NPD1720 Phase 2
0.6667 Remote Similarity NPD9393 Approved
0.6637 Remote Similarity NPD5180 Approved
0.6637 Remote Similarity NPD5181 Approved
0.6637 Remote Similarity NPD5179 Approved
0.6636 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6634 Remote Similarity NPD2997 Approved
0.6634 Remote Similarity NPD2998 Approved
0.6634 Remote Similarity NPD3000 Approved
0.6612 Remote Similarity NPD1950 Approved
0.6612 Remote Similarity NPD1949 Approved
0.6609 Remote Similarity NPD6660 Discontinued
0.66 Remote Similarity NPD9108 Approved
0.6598 Remote Similarity NPD3429 Approved
0.6598 Remote Similarity NPD3427 Approved
0.6598 Remote Similarity NPD5178 Approved
0.6559 Remote Similarity NPD4147 Approved
0.6559 Remote Similarity NPD4144 Approved
0.6559 Remote Similarity NPD603 Approved
0.6552 Remote Similarity NPD299 Phase 3
0.6549 Remote Similarity NPD181 Approved
0.6545 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6542 Remote Similarity NPD1419 Approved
0.6542 Remote Similarity NPD1417 Approved
0.6529 Remote Similarity NPD6320 Approved
0.6526 Remote Similarity NPD5372 Approved
0.6526 Remote Similarity NPD5371 Approved
0.6525 Remote Similarity NPD2338 Clinical (unspecified phase)
0.6522 Remote Similarity NPD224 Phase 2
0.6508 Remote Similarity NPD5185 Approved
0.6508 Remote Similarity NPD5182 Approved
0.6508 Remote Similarity NPD5184 Approved
0.6505 Remote Similarity NPD6549 Approved
0.6505 Remote Similarity NPD736 Approved
0.6505 Remote Similarity NPD735 Approved
0.6505 Remote Similarity NPD6548 Approved
0.65 Remote Similarity NPD3345 Approved
0.6496 Remote Similarity NPD922 Approved
0.6496 Remote Similarity NPD1668 Clinical (unspecified phase)
0.6495 Remote Similarity NPD831 Approved
0.6495 Remote Similarity NPD4635 Approved
0.6495 Remote Similarity NPD830 Approved
0.6491 Remote Similarity NPD1175 Approved
0.6486 Remote Similarity NPD7156 Discontinued
0.6486 Remote Similarity NPD477 Phase 1
0.6484 Remote Similarity NPD9728 Phase 1
0.6481 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6476 Remote Similarity NPD5598 Approved
0.6476 Remote Similarity NPD5597 Approved
0.6465 Remote Similarity NPD4636 Approved
0.6458 Remote Similarity NPD4026 Approved
0.6458 Remote Similarity NPD4027 Approved
0.6455 Remote Similarity NPD1064 Approved
0.6455 Remote Similarity NPD1065 Approved
0.6441 Remote Similarity NPD3498 Approved
0.6441 Remote Similarity NPD1479 Clinical (unspecified phase)
0.6441 Remote Similarity NPD3499 Approved
0.6437 Remote Similarity NPD173 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3548 Approved
0.6429 Remote Similarity NPD785 Approved
0.6421 Remote Similarity NPD508 Approved
0.6421 Remote Similarity NPD507 Approved
0.6408 Remote Similarity NPD9361 Approved
0.64 Remote Similarity NPD781 Approved
0.64 Remote Similarity NPD4867 Approved
0.64 Remote Similarity NPD4866 Approved
0.64 Remote Similarity NPD782 Approved
0.64 Remote Similarity NPD3841 Phase 3
0.64 Remote Similarity NPD783 Approved
0.64 Remote Similarity NPD780 Approved
0.6393 Remote Similarity NPD4985 Clinical (unspecified phase)
0.6387 Remote Similarity NPD6892 Discontinued
0.6387 Remote Similarity NPD2340 Discontinued
0.6387 Remote Similarity NPD1525 Approved
0.6371 Remote Similarity NPD4549 Discontinued
0.6364 Remote Similarity NPD964 Approved
0.6364 Remote Similarity NPD5916 Discontinued
0.6357 Remote Similarity NPD1254 Approved
0.6357 Remote Similarity NPD1253 Approved
0.6357 Remote Similarity NPD1255 Approved
0.6357 Remote Similarity NPD1256 Approved
0.6355 Remote Similarity NPD4737 Phase 2
0.6354 Remote Similarity NPD3903 Approved
0.6354 Remote Similarity NPD3981 Approved
0.6354 Remote Similarity NPD3979 Approved
0.6354 Remote Similarity NPD3904 Approved
0.6346 Remote Similarity NPD243 Approved
0.6346 Remote Similarity NPD3980 Approved
0.6346 Remote Similarity NPD1394 Approved
0.6346 Remote Similarity NPD2878 Approved
0.6346 Remote Similarity NPD8 Approved
0.6346 Remote Similarity NPD3982 Approved
0.6339 Remote Similarity NPD476 Approved
0.6337 Remote Similarity NPD5675 Discontinued
0.6336 Remote Similarity NPD2010 Phase 3
0.6333 Remote Similarity NPD1079 Discontinued
0.6333 Remote Similarity NPD1517 Clinical (unspecified phase)
0.6333 Remote Similarity NPD1124 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