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: NPC291548

*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
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 19952.6 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 15848.9 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 3162.3 nM PMID[524570]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 19952.6 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 12589.3 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 3981.1 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 25118.9 nM PMID[524570]
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 501.2 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 10000.0 nM PMID[524570]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 11220.2 nM PMID[524570]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 7943.3 nM PMID[524570]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 31622.8 nM PMID[524570]
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 2511.9 nM PMID[524570]
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PMID[524570]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency = 12589.3 nM PMID[524570]
NPT546 Individual Protein Retinoid X receptor alpha Homo sapiens Potency n.a. 28183.8 nM PMID[524570]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 31622.8 nM PMID[524570]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 31622.8 nM PMID[524570]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 25118.9 nM PMID[524570]
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency n.a. 28183.8 nM PMID[524570]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 8912.5 nM PMID[524570]
NPT46 Individual Protein Thyroid hormone receptor beta-1 Homo sapiens Potency n.a. 8912.5 nM PMID[524570]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 17782.8 nM PMID[524570]
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 39810.7 nM PMID[524570]
NPT108 Individual Protein Estrogen receptor alpha Homo sapiens Potency n.a. 8912.5 nM PMID[524570]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 50118.7 nM PMID[524570]
NPT540 Individual Protein Bile acid receptor FXR Homo sapiens Potency n.a. 31622.8 nM PMID[524570]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Potency n.a. 35481.3 nM PMID[524570]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 31622.8 nM PMID[524570]
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 19952.6 nM PMID[524570]
NPT539 Individual Protein Cellular tumor antigen p53 Homo sapiens Potency n.a. 25118.9 nM PMID[524570]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 21131.7 nM PMID[524570]
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency n.a. 44668.4 nM PMID[524570]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 66824.2 nM PMID[524570]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 3757.8 nM PMID[524570]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 8412.7 nM PMID[524570]
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 2605.6 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 8167.8 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 10282.7 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 46335.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency n.a. 8239.7 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 23222.6 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency n.a. 58332.5 nM PubChem BioAssay data set
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency n.a. 8239.7 nM PubChem BioAssay data set
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 44668.4 nM PMID[524570]
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 7943.3 nM PMID[524570]
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 19952.6 nM PMID[524570]
NPT2 Others Unspecified Potency = 10000.0 nM PMID[524570]
NPT2 Others Unspecified Potency = 3162.3 nM PMID[524570]
NPT98 Individual Protein HERG Homo sapiens Potency n.a. 25118.9 nM PMID[524570]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 44668.4 nM PMID[524570]
NPT99 Individual Protein Peroxisome proliferator-activated receptor gamma Homo sapiens Potency n.a. 28183.8 nM PMID[524570]
NPT2 Others Unspecified Potency n.a. 26603.2 nM PMID[524570]
NPT610 Others Molecular identity unknown Potency n.a. 17782.8 nM PMID[524570]
NPT610 Others Molecular identity unknown Potency n.a. 11883.2 nM PMID[524570]
NPT2 Others Unspecified Potency n.a. 20516.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 5198.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 5833.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 51535.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 23020 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 16440.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 41296.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4633.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 26056.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2051.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4593.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 58332.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 25828.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 72795.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 46335.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2582.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 32802.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 64879.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2322.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 23222.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4093.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 18446.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10373.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 29235.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2898.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11537.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 16296.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 8239.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9164.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 18285.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9245.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 11638.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 10282.7 nM PubChem BioAssay data set
NPT74 Individual Protein Proto-oncogene c-JUN Homo sapiens Potency n.a. 4633.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 7343.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 4129.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 2302 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13059 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 NPC291548 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
0.989 High Similarity NPC83137
0.989 High Similarity NPC51520
0.989 High Similarity NPC115165
0.989 High Similarity NPC232611
0.989 High Similarity NPC303069
0.989 High Similarity NPC470862
0.989 High Similarity NPC470861
0.9783 High Similarity NPC473518
0.978 High Similarity NPC287483
0.978 High Similarity NPC160426
0.978 High Similarity NPC97700
0.978 High Similarity NPC195297
0.978 High Similarity NPC284104
0.978 High Similarity NPC470864
0.978 High Similarity NPC30856
0.978 High Similarity NPC116756
0.978 High Similarity NPC184617
0.978 High Similarity NPC84111
0.978 High Similarity NPC103616
0.978 High Similarity NPC132080
0.978 High Similarity NPC470863
0.978 High Similarity NPC475643
0.978 High Similarity NPC232037
0.978 High Similarity NPC98018
0.978 High Similarity NPC470865
0.978 High Similarity NPC470866
0.978 High Similarity NPC128572
0.978 High Similarity NPC473601
0.978 High Similarity NPC475625
0.9674 High Similarity NPC476112
0.9674 High Similarity NPC307534
0.9674 High Similarity NPC274200
0.967 High Similarity NPC206003
0.967 High Similarity NPC107188
0.967 High Similarity NPC473610
0.967 High Similarity NPC211354
0.967 High Similarity NPC19400
0.967 High Similarity NPC473727
0.967 High Similarity NPC107962
0.967 High Similarity NPC475351
0.967 High Similarity NPC6295
0.9565 High Similarity NPC121453
0.956 High Similarity NPC471464
0.956 High Similarity NPC294686
0.956 High Similarity NPC291203
0.956 High Similarity NPC222731
0.956 High Similarity NPC264101
0.956 High Similarity NPC217205
0.9457 High Similarity NPC474399
0.9451 High Similarity NPC249204
0.9451 High Similarity NPC250393
0.9451 High Similarity NPC234352
0.9451 High Similarity NPC477451
0.9451 High Similarity NPC48339
0.9451 High Similarity NPC477547
0.9451 High Similarity NPC325828
0.9451 High Similarity NPC177834
0.9451 High Similarity NPC297348
0.9451 High Similarity NPC141769
0.9355 High Similarity NPC304011
0.9355 High Similarity NPC139271
0.9348 High Similarity NPC475436
0.9348 High Similarity NPC291547
0.9348 High Similarity NPC312678
0.9348 High Similarity NPC473851
0.9348 High Similarity NPC179859
0.9348 High Similarity NPC253268
0.9348 High Similarity NPC131693
0.9348 High Similarity NPC174024
0.9255 High Similarity NPC477222
0.9255 High Similarity NPC477223
0.9239 High Similarity NPC88962
0.9239 High Similarity NPC144790
0.9239 High Similarity NPC172838
0.9239 High Similarity NPC149400
0.9239 High Similarity NPC137004
0.914 High Similarity NPC252253
0.914 High Similarity NPC473774
0.914 High Similarity NPC45959
0.914 High Similarity NPC305418
0.914 High Similarity NPC24960
0.913 High Similarity NPC149966
0.913 High Similarity NPC5632
0.9053 High Similarity NPC210157
0.9053 High Similarity NPC233649
0.9053 High Similarity NPC470028
0.9043 High Similarity NPC92196
0.9022 High Similarity NPC65550
0.9022 High Similarity NPC223143
0.9022 High Similarity NPC473542
0.8947 High Similarity NPC476510
0.8947 High Similarity NPC142264
0.8936 High Similarity NPC113500
0.8936 High Similarity NPC477224
0.8936 High Similarity NPC3538
0.8936 High Similarity NPC309866
0.8925 High Similarity NPC210759
0.8925 High Similarity NPC473830
0.8925 High Similarity NPC229801
0.8925 High Similarity NPC204881
0.8925 High Similarity NPC307167
0.8913 High Similarity NPC102725
0.8913 High Similarity NPC20822
0.8913 High Similarity NPC473472
0.8854 High Similarity NPC475207
0.8854 High Similarity NPC470591
0.8842 High Similarity NPC473067
0.8842 High Similarity NPC473064
0.8842 High Similarity NPC473065
0.8842 High Similarity NPC477494
0.883 High Similarity NPC473726
0.883 High Similarity NPC311246
0.883 High Similarity NPC167644
0.883 High Similarity NPC277774
0.8824 High Similarity NPC470867
0.8804 High Similarity NPC281004
0.8776 High Similarity NPC475574
0.8763 High Similarity NPC473638
0.8763 High Similarity NPC473616
0.8737 High Similarity NPC475325
0.8737 High Similarity NPC175
0.8725 High Similarity NPC92297
0.8725 High Similarity NPC273002
0.8725 High Similarity NPC473817
0.8725 High Similarity NPC220836
0.8725 High Similarity NPC151134
0.8725 High Similarity NPC233433
0.8725 High Similarity NPC94086
0.8723 High Similarity NPC36372
0.8723 High Similarity NPC293609
0.871 High Similarity NPC131466
0.871 High Similarity NPC82955
0.8687 High Similarity NPC134967
0.8687 High Similarity NPC114700
0.8687 High Similarity NPC470029
0.8687 High Similarity NPC310138
0.8646 High Similarity NPC106701
0.8646 High Similarity NPC189575
0.8646 High Similarity NPC471424
0.8646 High Similarity NPC471429
0.8646 High Similarity NPC471425
0.8646 High Similarity NPC205129
0.8632 High Similarity NPC476669
0.8627 High Similarity NPC92890
0.8627 High Similarity NPC51172
0.8627 High Similarity NPC125324
0.8627 High Similarity NPC49032
0.8627 High Similarity NPC475319
0.8627 High Similarity NPC202898
0.8617 High Similarity NPC279329
0.8586 High Similarity NPC476838
0.8586 High Similarity NPC108227
0.8586 High Similarity NPC477225
0.8586 High Similarity NPC476839
0.8586 High Similarity NPC476512
0.8586 High Similarity NPC472081
0.8571 High Similarity NPC227260
0.8571 High Similarity NPC79900
0.8558 High Similarity NPC92710
0.8557 High Similarity NPC473287
0.8557 High Similarity NPC238796
0.8557 High Similarity NPC237071
0.8557 High Similarity NPC296936
0.8557 High Similarity NPC203434
0.8542 High Similarity NPC471373
0.8542 High Similarity NPC253611
0.8542 High Similarity NPC77717
0.8542 High Similarity NPC267238
0.8542 High Similarity NPC148593
0.8529 High Similarity NPC54619
0.8526 High Similarity NPC476668
0.8526 High Similarity NPC473637
0.8526 High Similarity NPC59006
0.85 High Similarity NPC80191
0.85 High Similarity NPC310031
0.8495 Intermediate Similarity NPC43912
0.8495 Intermediate Similarity NPC140446
0.8491 Intermediate Similarity NPC32707
0.8491 Intermediate Similarity NPC167183
0.8478 Intermediate Similarity NPC273290
0.8478 Intermediate Similarity NPC232044
0.8476 Intermediate Similarity NPC31896
0.8476 Intermediate Similarity NPC263359
0.8476 Intermediate Similarity NPC32361
0.8476 Intermediate Similarity NPC210569
0.8476 Intermediate Similarity NPC244431
0.8454 Intermediate Similarity NPC57964
0.8454 Intermediate Similarity NPC94582
0.8438 Intermediate Similarity NPC470623
0.8438 Intermediate Similarity NPC18724
0.8438 Intermediate Similarity NPC323231
0.8438 Intermediate Similarity NPC224003
0.8438 Intermediate Similarity NPC171741
0.8431 Intermediate Similarity NPC215408
0.8416 Intermediate Similarity NPC476837
0.8416 Intermediate Similarity NPC97260
0.8416 Intermediate Similarity NPC139181
0.8381 Intermediate Similarity NPC476547
0.8381 Intermediate Similarity NPC13193
0.8351 Intermediate Similarity NPC30687

  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 NPC291548 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
0.9451 High Similarity NPD8171 Discontinued
0.8515 High Similarity NPD8170 Clinical (unspecified phase)
0.8132 Intermediate Similarity NPD6928 Phase 2
0.7411 Intermediate Similarity NPD8133 Approved
0.7328 Intermediate Similarity NPD8294 Approved
0.7328 Intermediate Similarity NPD8377 Approved
0.7265 Intermediate Similarity NPD8379 Approved
0.7265 Intermediate Similarity NPD8296 Approved
0.7265 Intermediate Similarity NPD8378 Approved
0.7265 Intermediate Similarity NPD8380 Approved
0.7265 Intermediate Similarity NPD8335 Approved
0.7212 Intermediate Similarity NPD7991 Discontinued
0.7119 Intermediate Similarity NPD8033 Approved
0.6949 Remote Similarity NPD7516 Approved
0.6864 Remote Similarity NPD7328 Approved
0.6864 Remote Similarity NPD7327 Approved
0.6772 Remote Similarity NPD8450 Suspended
0.6693 Remote Similarity NPD8449 Approved
0.6667 Remote Similarity NPD4267 Clinical (unspecified phase)
0.6609 Remote Similarity NPD8132 Clinical (unspecified phase)
0.6579 Remote Similarity NPD6412 Phase 2
0.6562 Remote Similarity NPD1811 Approved
0.6562 Remote Similarity NPD1810 Approved
0.648 Remote Similarity NPD7507 Approved
0.6423 Remote Similarity NPD7503 Approved
0.6417 Remote Similarity NPD6940 Discontinued
0.6379 Remote Similarity NPD8174 Phase 2
0.6378 Remote Similarity NPD7736 Approved
0.6364 Remote Similarity NPD8295 Clinical (unspecified phase)
0.6328 Remote Similarity NPD7319 Approved
0.625 Remote Similarity NPD2686 Approved
0.625 Remote Similarity NPD7532 Clinical (unspecified phase)
0.625 Remote Similarity NPD2254 Approved
0.625 Remote Similarity NPD4787 Phase 1
0.625 Remote Similarity NPD2687 Approved
0.624 Remote Similarity NPD6370 Approved
0.619 Remote Similarity NPD8328 Phase 3
0.6172 Remote Similarity NPD8293 Discontinued
0.6154 Remote Similarity NPD3669 Approved
0.6154 Remote Similarity NPD3670 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6123 Approved
0.6139 Remote Similarity NPD6118 Approved
0.6139 Remote Similarity NPD6115 Approved
0.6139 Remote Similarity NPD6114 Approved
0.6139 Remote Similarity NPD6697 Approved
0.608 Remote Similarity NPD6059 Approved
0.608 Remote Similarity NPD6054 Approved
0.604 Remote Similarity NPD6116 Phase 1
0.5957 Remote Similarity NPD371 Approved
0.5941 Remote Similarity NPD6117 Approved
0.5938 Remote Similarity NPD6067 Discontinued
0.5906 Remote Similarity NPD6015 Approved
0.5906 Remote Similarity NPD6016 Approved
0.59 Remote Similarity NPD6113 Clinical (unspecified phase)
0.5891 Remote Similarity NPD7492 Approved
0.5859 Remote Similarity NPD4809 Clinical (unspecified phase)
0.5859 Remote Similarity NPD5988 Approved
0.5859 Remote Similarity NPD4808 Clinical (unspecified phase)
0.5847 Remote Similarity NPD4057 Clinical (unspecified phase)
0.5847 Remote Similarity NPD4056 Clinical (unspecified phase)
0.5846 Remote Similarity NPD6616 Approved
0.5845 Remote Similarity NPD7625 Phase 1
0.5833 Remote Similarity NPD6686 Approved
0.5802 Remote Similarity NPD7078 Approved
0.5758 Remote Similarity NPD4244 Approved
0.5758 Remote Similarity NPD4245 Approved
0.5726 Remote Similarity NPD1700 Approved
0.5714 Remote Similarity NPD8035 Phase 2
0.5714 Remote Similarity NPD8034 Phase 2
0.5714 Remote Similarity NPD7525 Registered
0.5686 Remote Similarity NPD3702 Approved
0.5686 Remote Similarity NPD3703 Phase 2
0.5659 Remote Similarity NPD8515 Approved
0.5659 Remote Similarity NPD8517 Approved
0.5659 Remote Similarity NPD8516 Approved
0.5657 Remote Similarity NPD3698 Phase 2
0.5657 Remote Similarity NPD3700 Clinical (unspecified phase)
0.5657 Remote Similarity NPD3699 Clinical (unspecified phase)
0.5639 Remote Similarity NPD6033 Approved
0.5636 Remote Similarity NPD7524 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