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: NPC38459

*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
NPT589 Individual Protein Serum albumin Bos taurus Log 1/C = 4.0 n.a. PMID[557237]
NPT137 Cell Line L1210 Mus musculus log(1/ID50) = 4.29 n.a. PMID[557242]
NPT404 Cell Line CCRF-CEM Homo sapiens log(1/ID50) = 3.45 n.a. PMID[557242]
NPT137 Cell Line L1210 Mus musculus Activity < 15.0 % PMID[557242]
NPT347 Cell Line Lymphoblastoid cells Homo sapiens Potency = 79432.8 nM PMID[557246]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 53080.4 nM PMID[557246]
NPT10 Individual Protein Geminin Homo sapiens Potency n.a. 199.5 nM PMID[557247]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 1876000.0 nM PMID[557255]
NPT91 Cell Line KB Homo sapiens IC50 = 1449000.0 nM PMID[557255]
NPT165 Cell Line HeLa Homo sapiens IC50 = 1678000.0 nM PMID[557255]
NPT65 Cell Line HepG2 Homo sapiens IC50 = 1700000.0 nM PMID[557255]
NPT1746 Individual Protein LXR-beta Homo sapiens Ki = 169000.0 nM PMID[557258]
NPT1746 Individual Protein LXR-beta Homo sapiens Activity = 50.0 % PMID[557258]
NPT1746 Individual Protein LXR-beta Homo sapiens EC50 = 514000.0 nM PMID[557258]
NPT1746 Individual Protein LXR-beta Homo sapiens Efficacy = 30.0 % PMID[557258]
NPT27 Others Unspecified Log k' w = 2.31 n.a. PMID[557237]
NPT35 Others n.a. LogP = 2.39 n.a. PMID[557237]
NPT35 Others n.a. CLogP = 2.39 n.a. PMID[557238]
NPT79 Organism Bacillus subtilis Bacillus subtilis IC50 = 797000.0 nM PMID[557239]
NPT35 Others n.a. LogP = 2.39 n.a. PMID[557239]
NPT35 Others n.a. pKa = 9.4 n.a. PMID[557239]
NPT35 Others n.a. LogD = 2.39 n.a. PMID[557239]
NPT79 Organism Bacillus subtilis Bacillus subtilis Log 1/I50 = 3.1 1/M PMID[557239]
NPT35 Others n.a. Log PNalk = -0.12 n.a. PMID[557240]
NPT35 Others n.a. pKa = 9.26 n.a. PMID[557241]
NPT605 Organism Homo sapiens Homo sapiens log Kp = -5.0 cm/s PMID[557241]
NPT27 Others Unspecified log Pe = -4.1 cm/s PMID[557241]
NPT27 Others Unspecified Activity = 39.4 % PMID[557241]
NPT27 Others Unspecified Activity = 16.8 % PMID[557241]
NPT27 Others Unspecified log(1/ID50) = 3.89 n.a. PMID[557242]
NPT35 Others n.a. LogP = 2.39 n.a. PMID[557243]
NPT615 Tissue Skin Homo sapiens log Kp = -5.0 n.a. PMID[557243]
NPT27 Others Unspecified log Pe = -4.1 n.a. PMID[557243]
NPT35 Others n.a. LogP = 2.39 n.a. PMID[557244]
NPT27 Others Unspecified log Ks = 2.61 n.a. PMID[557245]
NPT2 Others Unspecified Potency n.a. 8912.5 nM PMID[557247]
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 89.66 % PMID[557248]
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 100.43 % PMID[557248]
NPT35 Others n.a. LogP = 2.39 n.a. PMID[557249]
NPT35 Others n.a. LogP = 2.24 n.a. PMID[557249]
NPT2 Others Unspecified Ki = 1819700.86 nM PMID[557250]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. pAH50 = 3.13 n.a. PMID[557250]
NPT35 Others n.a. Vm = 8.975 10'-5m3/mol PMID[557250]
NPT21 Organism Aspergillus niger Aspergillus niger log(1/C) = 3.35 n.a. PMID[557251]
NPT35 Others n.a. LogP = 2.39 n.a. PMID[557252]
NPT35 Others n.a. LogP = 2.4 n.a. PMID[557252]
NPT2 Others Unspecified AC50 n.a. 1995.3 nM PMID[557253]
NPT2 Others Unspecified Ac50 n.a. 1.995 uM PMID[557253]
NPT27 Others Unspecified IC50 = 1850000.0 nM PMID[557255]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -7.62 % PMID[557256]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Hit score = 0.02412 n.a. PMID[557257]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 125000.0 nM PMID[557259]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC = 250000.0 nM PMID[557259]
NPT1513 Organism Mycobacterium avium Mycobacterium avium MIC > 250000.0 nM PMID[557259]
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC = 250000.0 nM PMID[557259]
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC > 250000.0 nM PMID[557259]
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC = 125000.0 nM PMID[557259]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 9.893 % PMID[557260]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.11 % PMID[557261]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[557262]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[557262]
NPT2 Others Unspecified Potency n.a. 61130.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13333.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 60199.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 54941 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 60710.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21131.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 21541 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 6164.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 9520.5 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 NPC38459 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
0.9506 High Similarity NPC33756
0.9186 High Similarity NPC322888
0.875 High Similarity NPC174048
0.8608 High Similarity NPC100980
0.8193 Intermediate Similarity NPC65517
0.7907 Intermediate Similarity NPC204932
0.7816 Intermediate Similarity NPC270094
0.7701 Intermediate Similarity NPC4154
0.7683 Intermediate Similarity NPC215445
0.7556 Intermediate Similarity NPC265146
0.7556 Intermediate Similarity NPC124436
0.7556 Intermediate Similarity NPC319826
0.7473 Intermediate Similarity NPC150837
0.7473 Intermediate Similarity NPC175313
0.7473 Intermediate Similarity NPC286904
0.7473 Intermediate Similarity NPC248817
0.7404 Intermediate Similarity NPC43411
0.7391 Intermediate Similarity NPC197783
0.7391 Intermediate Similarity NPC155393
0.7379 Intermediate Similarity NPC146096
0.7356 Intermediate Similarity NPC322285
0.7312 Intermediate Similarity NPC407
0.7312 Intermediate Similarity NPC307235
0.7312 Intermediate Similarity NPC184169
0.7312 Intermediate Similarity NPC280254
0.7312 Intermediate Similarity NPC23167
0.7234 Intermediate Similarity NPC113460
0.7234 Intermediate Similarity NPC27974
0.7234 Intermediate Similarity NPC25493
0.7234 Intermediate Similarity NPC157213
0.7234 Intermediate Similarity NPC104216
0.7222 Intermediate Similarity NPC244403
0.7212 Intermediate Similarity NPC187958
0.7204 Intermediate Similarity NPC252149
0.7158 Intermediate Similarity NPC63479
0.7158 Intermediate Similarity NPC258219
0.7158 Intermediate Similarity NPC280347
0.7158 Intermediate Similarity NPC98772
0.7158 Intermediate Similarity NPC177420
0.7158 Intermediate Similarity NPC318325
0.7158 Intermediate Similarity NPC242240
0.7158 Intermediate Similarity NPC123273
0.7083 Intermediate Similarity NPC312304
0.7083 Intermediate Similarity NPC55561
0.7083 Intermediate Similarity NPC300017
0.7083 Intermediate Similarity NPC192
0.7083 Intermediate Similarity NPC288923
0.7083 Intermediate Similarity NPC151764
0.7083 Intermediate Similarity NPC300478
0.7083 Intermediate Similarity NPC47950
0.7083 Intermediate Similarity NPC277758
0.7053 Intermediate Similarity NPC19680
0.7037 Intermediate Similarity NPC91452
0.701 Intermediate Similarity NPC45040
0.701 Intermediate Similarity NPC231150
0.701 Intermediate Similarity NPC304541
0.701 Intermediate Similarity NPC306074
0.701 Intermediate Similarity NPC270547
0.701 Intermediate Similarity NPC155908
0.701 Intermediate Similarity NPC204210
0.7 Intermediate Similarity NPC124576
0.6991 Remote Similarity NPC205213
0.6939 Remote Similarity NPC94139
0.6939 Remote Similarity NPC147284
0.6939 Remote Similarity NPC210497
0.6939 Remote Similarity NPC3358
0.6939 Remote Similarity NPC29373
0.6939 Remote Similarity NPC306884
0.6939 Remote Similarity NPC271440
0.6939 Remote Similarity NPC138117
0.6939 Remote Similarity NPC162314
0.6939 Remote Similarity NPC325292
0.6939 Remote Similarity NPC181709
0.6939 Remote Similarity NPC55903
0.693 Remote Similarity NPC42644
0.6869 Remote Similarity NPC81010
0.6869 Remote Similarity NPC27323
0.6869 Remote Similarity NPC316301
0.6869 Remote Similarity NPC32977
0.6869 Remote Similarity NPC76938
0.6869 Remote Similarity NPC16649
0.6869 Remote Similarity NPC128062
0.6869 Remote Similarity NPC114325
0.6869 Remote Similarity NPC152415
0.6869 Remote Similarity NPC245187
0.6869 Remote Similarity NPC151715
0.6804 Remote Similarity NPC70436
0.68 Remote Similarity NPC286006
0.68 Remote Similarity NPC313650
0.68 Remote Similarity NPC246679
0.68 Remote Similarity NPC32714
0.68 Remote Similarity NPC274678
0.68 Remote Similarity NPC26244
0.68 Remote Similarity NPC107522
0.68 Remote Similarity NPC8392
0.68 Remote Similarity NPC257182
0.6768 Remote Similarity NPC295295
0.6752 Remote Similarity NPC235370
0.6733 Remote Similarity NPC202986
0.6733 Remote Similarity NPC283711
0.6733 Remote Similarity NPC216520
0.6733 Remote Similarity NPC82664
0.6733 Remote Similarity NPC292730
0.6733 Remote Similarity NPC473388
0.6733 Remote Similarity NPC259512
0.6733 Remote Similarity NPC312132
0.6733 Remote Similarity NPC132271
0.6726 Remote Similarity NPC204617
0.6726 Remote Similarity NPC15350
0.67 Remote Similarity NPC289769
0.6667 Remote Similarity NPC260000
0.6667 Remote Similarity NPC107619
0.6667 Remote Similarity NPC474073
0.6667 Remote Similarity NPC201967
0.6667 Remote Similarity NPC109955
0.6667 Remote Similarity NPC315921
0.6667 Remote Similarity NPC156313
0.6667 Remote Similarity NPC291789
0.6667 Remote Similarity NPC88420
0.6667 Remote Similarity NPC225464
0.6667 Remote Similarity NPC32674
0.6667 Remote Similarity NPC77492
0.6667 Remote Similarity NPC6597
0.6667 Remote Similarity NPC79241
0.6667 Remote Similarity NPC475078
0.6667 Remote Similarity NPC152097
0.6639 Remote Similarity NPC8058
0.6634 Remote Similarity NPC222146
0.6632 Remote Similarity NPC23837
0.6632 Remote Similarity NPC125306
0.6609 Remote Similarity NPC67791
0.6602 Remote Similarity NPC130193
0.6602 Remote Similarity NPC131587
0.6602 Remote Similarity NPC80027
0.6602 Remote Similarity NPC280869
0.6602 Remote Similarity NPC122005
0.6602 Remote Similarity NPC299762
0.6602 Remote Similarity NPC33675
0.6602 Remote Similarity NPC275104
0.6602 Remote Similarity NPC78119
0.6602 Remote Similarity NPC125732
0.6602 Remote Similarity NPC171843
0.6602 Remote Similarity NPC260775
0.6602 Remote Similarity NPC132078
0.6602 Remote Similarity NPC314803
0.6602 Remote Similarity NPC128723
0.6602 Remote Similarity NPC92730
0.6602 Remote Similarity NPC216468
0.6602 Remote Similarity NPC252821
0.6602 Remote Similarity NPC245561
0.6602 Remote Similarity NPC51333
0.6602 Remote Similarity NPC307039
0.6566 Remote Similarity NPC318429
0.6538 Remote Similarity NPC10588
0.6538 Remote Similarity NPC12931
0.6538 Remote Similarity NPC129373
0.6538 Remote Similarity NPC161571
0.6538 Remote Similarity NPC225506
0.6538 Remote Similarity NPC294741
0.6538 Remote Similarity NPC248396
0.6538 Remote Similarity NPC248573
0.6538 Remote Similarity NPC155847
0.6538 Remote Similarity NPC70677
0.6538 Remote Similarity NPC213730
0.6538 Remote Similarity NPC289381
0.6538 Remote Similarity NPC29601
0.6538 Remote Similarity NPC130103
0.6538 Remote Similarity NPC130756
0.6538 Remote Similarity NPC48730
0.6538 Remote Similarity NPC174911
0.6538 Remote Similarity NPC72729
0.6538 Remote Similarity NPC52472
0.6538 Remote Similarity NPC253746
0.6538 Remote Similarity NPC166761
0.6538 Remote Similarity NPC70201
0.6538 Remote Similarity NPC275053
0.6538 Remote Similarity NPC223393
0.6491 Remote Similarity NPC161768
0.6484 Remote Similarity NPC66655
0.6476 Remote Similarity NPC12221
0.6476 Remote Similarity NPC472585
0.6476 Remote Similarity NPC40258
0.6476 Remote Similarity NPC284011
0.6476 Remote Similarity NPC101025
0.6476 Remote Similarity NPC94343
0.6476 Remote Similarity NPC143659
0.6476 Remote Similarity NPC252105
0.6476 Remote Similarity NPC80800
0.6476 Remote Similarity NPC100340
0.6476 Remote Similarity NPC110764
0.6476 Remote Similarity NPC7686
0.6476 Remote Similarity NPC91461
0.6476 Remote Similarity NPC471578
0.6476 Remote Similarity NPC72947
0.6475 Remote Similarity NPC246991
0.6471 Remote Similarity NPC33402
0.6471 Remote Similarity NPC144682
0.6429 Remote Similarity NPC206876
0.6415 Remote Similarity NPC302219
0.6415 Remote Similarity NPC62351

  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 NPC38459 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 NPD9073 Approved
0.8608 High Similarity NPD9087 Approved
0.8193 Intermediate Similarity NPD9088 Approved
0.7938 Intermediate Similarity NPD9500 Approved
0.7816 Intermediate Similarity NPD9089 Approved
0.7701 Intermediate Similarity NPD9093 Approved
0.7677 Intermediate Similarity NPD9501 Approved
0.7624 Intermediate Similarity NPD9552 Approved
0.7556 Intermediate Similarity NPD111 Approved
0.7453 Intermediate Similarity NPD1476 Clinical (unspecified phase)
0.7312 Intermediate Similarity NPD9094 Approved
0.7234 Intermediate Similarity NPD9295 Approved
0.713 Intermediate Similarity NPD911 Approved
0.701 Intermediate Similarity NPD9251 Approved
0.6991 Remote Similarity NPD915 Approved
0.6909 Remote Similarity NPD191 Approved
0.6869 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6869 Remote Similarity NPD9296 Approved
0.6869 Remote Similarity NPD2934 Approved
0.6869 Remote Similarity NPD2933 Approved
0.68 Remote Similarity NPD2860 Approved
0.68 Remote Similarity NPD844 Approved
0.68 Remote Similarity NPD2859 Approved
0.6789 Remote Similarity NPD769 Approved
0.6768 Remote Similarity NPD845 Approved
0.6754 Remote Similarity NPD4589 Approved
0.6733 Remote Similarity NPD288 Approved
0.6701 Remote Similarity NPD9249 Phase 1
0.6699 Remote Similarity NPD1616 Discontinued
0.6667 Remote Similarity NPD9273 Approved
0.6667 Remote Similarity NPD68 Approved
0.6667 Remote Similarity NPD9096 Approved
0.6667 Remote Similarity NPD910 Approved
0.6667 Remote Similarity NPD9097 Approved
0.6667 Remote Similarity NPD9095 Approved
0.6602 Remote Similarity NPD3020 Approved
0.6566 Remote Similarity NPD9365 Approved
0.6538 Remote Similarity NPD289 Clinical (unspecified phase)
0.6538 Remote Similarity NPD1242 Phase 1
0.6484 Remote Similarity NPD9294 Approved
0.6476 Remote Similarity NPD940 Approved
0.6476 Remote Similarity NPD846 Approved
0.6471 Remote Similarity NPD1809 Phase 2
0.6441 Remote Similarity NPD1157 Approved
0.6355 Remote Similarity NPD9610 Approved
0.6355 Remote Similarity NPD9608 Approved
0.633 Remote Similarity NPD9532 Phase 3
0.6325 Remote Similarity NPD1010 Approved
0.632 Remote Similarity NPD1555 Discontinued
0.6316 Remote Similarity NPD9685 Approved
0.6239 Remote Similarity NPD1445 Approved
0.6239 Remote Similarity NPD968 Approved
0.6239 Remote Similarity NPD1444 Approved
0.621 Remote Similarity NPD2372 Approved
0.6182 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6182 Remote Similarity NPD9507 Approved
0.6168 Remote Similarity NPD291 Approved
0.6126 Remote Similarity NPD74 Approved
0.6126 Remote Similarity NPD9266 Approved
0.6111 Remote Similarity NPD829 Discontinued
0.6106 Remote Similarity NPD2499 Approved
0.6106 Remote Similarity NPD2500 Approved
0.6071 Remote Similarity NPD3021 Approved
0.6071 Remote Similarity NPD3022 Approved
0.6071 Remote Similarity NPD5451 Approved
0.6071 Remote Similarity NPD9380 Clinical (unspecified phase)
0.6071 Remote Similarity NPD1792 Phase 2
0.6048 Remote Similarity NPD454 Approved
0.6036 Remote Similarity NPD9267 Approved
0.6036 Remote Similarity NPD2342 Discontinued
0.6036 Remote Similarity NPD9264 Approved
0.6036 Remote Similarity NPD9263 Approved
0.6018 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6018 Remote Similarity NPD9376 Approved
0.6016 Remote Similarity NPD1184 Approved
0.6016 Remote Similarity NPD9549 Phase 2
0.5983 Remote Similarity NPD694 Clinical (unspecified phase)
0.5965 Remote Similarity NPD228 Approved
0.5929 Remote Similarity NPD4750 Phase 3
0.5926 Remote Similarity NPD3028 Approved
0.5923 Remote Similarity NPD4978 Clinical (unspecified phase)
0.592 Remote Similarity NPD1285 Clinical (unspecified phase)
0.5913 Remote Similarity NPD9379 Approved
0.5913 Remote Similarity NPD1105 Clinical (unspecified phase)
0.5913 Remote Similarity NPD9377 Approved
0.5909 Remote Similarity NPD9244 Approved
0.5893 Remote Similarity NPD290 Approved
0.5862 Remote Similarity NPD2229 Approved
0.5862 Remote Similarity NPD2234 Approved
0.5862 Remote Similarity NPD2228 Approved
0.5852 Remote Similarity NPD1835 Phase 1
0.5827 Remote Similarity NPD2598 Clinical (unspecified phase)
0.5818 Remote Similarity NPD1415 Approved
0.5812 Remote Similarity NPD9618 Approved
0.5812 Remote Similarity NPD9614 Approved
0.5812 Remote Similarity NPD1791 Approved
0.5812 Remote Similarity NPD1793 Approved
0.5812 Remote Similarity NPD9299 Approved
0.5798 Remote Similarity NPD828 Approved
0.5785 Remote Similarity NPD6516 Phase 2
0.5785 Remote Similarity NPD5846 Approved
0.5776 Remote Similarity NPD7635 Approved
0.5763 Remote Similarity NPD6671 Approved
0.5763 Remote Similarity NPD256 Approved
0.5763 Remote Similarity NPD9342 Approved
0.5763 Remote Similarity NPD255 Approved
0.5727 Remote Similarity NPD9721 Approved
0.5727 Remote Similarity NPD9722 Approved
0.5714 Remote Similarity NPD9568 Approved
0.5714 Remote Similarity NPD9493 Approved
0.5714 Remote Similarity NPD405 Clinical (unspecified phase)
0.5714 Remote Similarity NPD9250 Approved
0.5704 Remote Similarity NPD4487 Clinical (unspecified phase)
0.5702 Remote Similarity NPD2684 Approved
0.5692 Remote Similarity NPD3463 Discontinued
0.569 Remote Similarity NPD6124 Clinical (unspecified phase)
0.5682 Remote Similarity NPD4536 Approved
0.5682 Remote Similarity NPD4537 Clinical (unspecified phase)
0.5682 Remote Similarity NPD4538 Approved
0.5678 Remote Similarity NPD9281 Approved
0.5676 Remote Similarity NPD9261 Approved
0.5673 Remote Similarity NPD9256 Approved
0.5673 Remote Similarity NPD9258 Approved
0.5667 Remote Similarity NPD317 Approved
0.5667 Remote Similarity NPD9613 Approved
0.5667 Remote Similarity NPD1359 Approved
0.5667 Remote Similarity NPD9616 Approved
0.5667 Remote Similarity NPD856 Approved
0.5667 Remote Similarity NPD313 Approved
0.5667 Remote Similarity NPD318 Approved
0.5667 Remote Similarity NPD16 Approved
0.5667 Remote Similarity NPD9615 Approved
0.5662 Remote Similarity NPD3367 Clinical (unspecified phase)
0.5652 Remote Similarity NPD556 Approved
0.5645 Remote Similarity NPD4878 Approved
0.5641 Remote Similarity NPD821 Approved
0.5639 Remote Similarity NPD5960 Phase 3
0.5639 Remote Similarity NPD3260 Discontinued
0.5639 Remote Similarity NPD5588 Approved
0.5635 Remote Similarity NPD987 Approved
0.562 Remote Similarity NPD2226 Clinical (unspecified phase)
0.562 Remote Similarity NPD3091 Approved
0.562 Remote Similarity NPD1759 Phase 1
0.562 Remote Similarity NPD5303 Approved
0.562 Remote Similarity NPD9545 Approved
0.562 Remote Similarity NPD5304 Approved
0.562 Remote Similarity NPD1548 Phase 1
0.562 Remote Similarity NPD316 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