Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC120536

*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
NPT83 Cell Line MCF7 Homo sapiens Ratio IC50 = 2.36 n.a. PMID[534005]
NPT83 Cell Line MCF7 Homo sapiens Ratio IC50 = 0.56 n.a. PMID[534005]
NPT139 Cell Line HT-29 Homo sapiens Ratio IC50 = 3.77 n.a. PMID[534005]
NPT139 Cell Line HT-29 Homo sapiens Ratio IC50 = 0.9 n.a. PMID[534005]
NPT81 Cell Line A549 Homo sapiens Ratio IC50 = 4.08 n.a. PMID[534005]
NPT81 Cell Line A549 Homo sapiens Ratio IC50 = 0.97 n.a. PMID[534005]
NPT168 Cell Line P388 Mus musculus Ratio IC50 = 1.62 n.a. PMID[534005]
NPT168 Cell Line P388 Mus musculus Ratio IC50 = 0.39 n.a. PMID[534005]
NPT2711 Cell Line BALB/3T3 Mus musculus IC50 = 7350.0 nM PMID[534005]
NPT83 Cell Line MCF7 Homo sapiens IC50 = 3120.0 nM PMID[534005]
NPT139 Cell Line HT-29 Homo sapiens IC50 = 1950.0 nM PMID[534005]
NPT81 Cell Line A549 Homo sapiens IC50 = 1800.0 nM PMID[534005]
NPT168 Cell Line P388 Mus musculus IC50 = 4540.0 nM PMID[534005]
NPT3128 Organism Eimeria acervulina Eimeria acervulina Reduction = 80.0 % PMID[534002]
NPT3129 Organism Eimeria tenella Eimeria tenella Reduction = 80.0 % PMID[534002]
NPT673 Organism Gallus gallus Gallus gallus Reduction = 16.0 % PMID[534002]
NPT673 Organism Gallus gallus Gallus gallus Reduction = 100.0 % PMID[534002]
NPT673 Organism Gallus gallus Gallus gallus Reduction = 34.0 % PMID[534002]
NPT673 Organism Gallus gallus Gallus gallus Reduction = 74.0 % PMID[534002]
NPT673 Organism Gallus gallus Gallus gallus Lethal dose = 0.01 p.p.m. PMID[534003]
NPT35 Others n.a. pKa = 4.4 n.a. PMID[534004]
NPT35 Others n.a. LogP = 2.83 n.a. PMID[534004]
NPT2 Others Unspecified Activity = 1.0 n.a. PMID[534004]
NPT27 Others Unspecified IC50 = 1750.0 nM PMID[534005]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Hit score = 0.1351 n.a. PMID[534007]
NPT2 Others Unspecified EC50 = 2000.0 nM PMID[534008]

☑ 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 NPC120536 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
0.8844 High Similarity NPC170055
0.8784 High Similarity NPC285122
0.8776 High Similarity NPC218866
0.8776 High Similarity NPC300684
0.8776 High Similarity NPC84568
0.8776 High Similarity NPC48130
0.875 High Similarity NPC205172
0.875 High Similarity NPC209393
0.8693 High Similarity NPC174599
0.8693 High Similarity NPC192219
0.8693 High Similarity NPC82190
0.8693 High Similarity NPC3449
0.8684 High Similarity NPC474534
0.8684 High Similarity NPC474533
0.8667 High Similarity NPC94781
0.8649 High Similarity NPC103910
0.8636 High Similarity NPC283480
0.8636 High Similarity NPC148323
0.8636 High Similarity NPC478027
0.8627 High Similarity NPC474621
0.8627 High Similarity NPC474622
0.8609 High Similarity NPC280753
0.8609 High Similarity NPC44378
0.8581 High Similarity NPC206641
0.8581 High Similarity NPC208651
0.8581 High Similarity NPC21873
0.8553 High Similarity NPC475407
0.8533 High Similarity NPC473023
0.8526 High Similarity NPC314795
0.8497 Intermediate Similarity NPC205918
0.8493 Intermediate Similarity NPC126739
0.8493 Intermediate Similarity NPC197666
0.8477 Intermediate Similarity NPC166583
0.8477 Intermediate Similarity NPC53362
0.8462 Intermediate Similarity NPC29552
0.8456 Intermediate Similarity NPC471731
0.8452 Intermediate Similarity NPC471456
0.8446 Intermediate Similarity NPC471444
0.8446 Intermediate Similarity NPC130485
0.8446 Intermediate Similarity NPC257003
0.8414 Intermediate Similarity NPC142027
0.8414 Intermediate Similarity NPC27407
0.8408 Intermediate Similarity NPC53139
0.84 Intermediate Similarity NPC151607
0.84 Intermediate Similarity NPC42540
0.8389 Intermediate Similarity NPC471733
0.8387 Intermediate Similarity NPC470408
0.8387 Intermediate Similarity NPC218870
0.8387 Intermediate Similarity NPC182921
0.8387 Intermediate Similarity NPC474824
0.8378 Intermediate Similarity NPC220496
0.8378 Intermediate Similarity NPC42262
0.8378 Intermediate Similarity NPC37992
0.8378 Intermediate Similarity NPC241349
0.8378 Intermediate Similarity NPC147542
0.8378 Intermediate Similarity NPC32749
0.8378 Intermediate Similarity NPC327916
0.8375 Intermediate Similarity NPC478026
0.8366 Intermediate Similarity NPC120171
0.8365 Intermediate Similarity NPC97637
0.8365 Intermediate Similarity NPC187934
0.8357 Intermediate Similarity NPC167055
0.8357 Intermediate Similarity NPC240744
0.8345 Intermediate Similarity NPC474394
0.8344 Intermediate Similarity NPC474309
0.8344 Intermediate Similarity NPC183441
0.8333 Intermediate Similarity NPC69043
0.8333 Intermediate Similarity NPC159721
0.8333 Intermediate Similarity NPC478230
0.8322 Intermediate Similarity NPC149533
0.8311 Intermediate Similarity NPC216312
0.8311 Intermediate Similarity NPC471602
0.8311 Intermediate Similarity NPC29771
0.8311 Intermediate Similarity NPC476477
0.8311 Intermediate Similarity NPC306835
0.8311 Intermediate Similarity NPC256463
0.8311 Intermediate Similarity NPC299405
0.8311 Intermediate Similarity NPC111422
0.8311 Intermediate Similarity NPC295339
0.8303 Intermediate Similarity NPC312630
0.8303 Intermediate Similarity NPC324220
0.8302 Intermediate Similarity NPC117985
0.8289 Intermediate Similarity NPC63918
0.828 Intermediate Similarity NPC474861
0.8272 Intermediate Similarity NPC473094
0.8269 Intermediate Similarity NPC137301
0.8269 Intermediate Similarity NPC312482
0.8269 Intermediate Similarity NPC471695
0.8264 Intermediate Similarity NPC7012
0.8258 Intermediate Similarity NPC240768
0.8258 Intermediate Similarity NPC200773
0.8258 Intermediate Similarity NPC215921
0.8258 Intermediate Similarity NPC70016
0.8243 Intermediate Similarity NPC61590
0.8239 Intermediate Similarity NPC472055
0.8239 Intermediate Similarity NPC470358
0.8235 Intermediate Similarity NPC469425
0.8235 Intermediate Similarity NPC471734
0.8231 Intermediate Similarity NPC291454
0.8228 Intermediate Similarity NPC472889
0.8224 Intermediate Similarity NPC475923
0.8221 Intermediate Similarity NPC473095
0.8221 Intermediate Similarity NPC473096
0.8217 Intermediate Similarity NPC472890
0.8217 Intermediate Similarity NPC170189
0.8217 Intermediate Similarity NPC266469
0.8217 Intermediate Similarity NPC208173
0.8205 Intermediate Similarity NPC257847
0.8205 Intermediate Similarity NPC115249
0.8205 Intermediate Similarity NPC184284
0.8205 Intermediate Similarity NPC478224
0.8205 Intermediate Similarity NPC180388
0.8205 Intermediate Similarity NPC478220
0.8205 Intermediate Similarity NPC76041
0.82 Intermediate Similarity NPC472605
0.82 Intermediate Similarity NPC472603
0.82 Intermediate Similarity NPC472604
0.8194 Intermediate Similarity NPC179178
0.8193 Intermediate Similarity NPC176246
0.8182 Intermediate Similarity NPC470359
0.8182 Intermediate Similarity NPC470479
0.8176 Intermediate Similarity NPC470339
0.8171 Intermediate Similarity NPC241874
0.817 Intermediate Similarity NPC471735
0.8158 Intermediate Similarity NPC29932
0.8153 Intermediate Similarity NPC301233
0.8153 Intermediate Similarity NPC478231
0.8148 Intermediate Similarity NPC478020
0.8148 Intermediate Similarity NPC478022
0.8148 Intermediate Similarity NPC178281
0.8146 Intermediate Similarity NPC474300
0.8138 Intermediate Similarity NPC214702
0.8138 Intermediate Similarity NPC470831
0.8137 Intermediate Similarity NPC216752
0.8133 Intermediate Similarity NPC472601
0.8133 Intermediate Similarity NPC168471
0.8133 Intermediate Similarity NPC64664
0.8133 Intermediate Similarity NPC158472
0.8133 Intermediate Similarity NPC472600
0.8133 Intermediate Similarity NPC3218
0.8129 Intermediate Similarity NPC474310
0.8129 Intermediate Similarity NPC247219
0.8125 Intermediate Similarity NPC474546
0.8125 Intermediate Similarity NPC130489
0.8125 Intermediate Similarity NPC208676
0.8121 Intermediate Similarity NPC221104
0.8121 Intermediate Similarity NPC475974
0.8117 Intermediate Similarity NPC8817
0.8113 Intermediate Similarity NPC302258
0.8113 Intermediate Similarity NPC478225
0.811 Intermediate Similarity NPC102810
0.811 Intermediate Similarity NPC191653
0.8108 Intermediate Similarity NPC156967
0.8108 Intermediate Similarity NPC472599
0.8105 Intermediate Similarity NPC83272
0.8105 Intermediate Similarity NPC474630
0.8101 Intermediate Similarity NPC478221
0.8101 Intermediate Similarity NPC314257
0.8099 Intermediate Similarity NPC472592
0.8092 Intermediate Similarity NPC476473
0.8089 Intermediate Similarity NPC471349
0.8089 Intermediate Similarity NPC471347
0.8086 Intermediate Similarity NPC17432
0.8082 Intermediate Similarity NPC246693
0.8082 Intermediate Similarity NPC242358
0.8082 Intermediate Similarity NPC110609
0.8079 Intermediate Similarity NPC470842
0.8079 Intermediate Similarity NPC2681
0.8079 Intermediate Similarity NPC272907
0.8077 Intermediate Similarity NPC31132
0.8077 Intermediate Similarity NPC56204
0.8077 Intermediate Similarity NPC315520
0.8077 Intermediate Similarity NPC472891
0.8075 Intermediate Similarity NPC477627
0.8072 Intermediate Similarity NPC65118
0.8067 Intermediate Similarity NPC88269
0.8065 Intermediate Similarity NPC106524
0.8065 Intermediate Similarity NPC290695
0.8061 Intermediate Similarity NPC251144
0.8061 Intermediate Similarity NPC241387
0.8054 Intermediate Similarity NPC474771
0.8054 Intermediate Similarity NPC71256
0.8054 Intermediate Similarity NPC149372
0.8054 Intermediate Similarity NPC65837
0.8054 Intermediate Similarity NPC178467
0.8054 Intermediate Similarity NPC474849
0.8052 Intermediate Similarity NPC136878
0.8052 Intermediate Similarity NPC470357
0.8049 Intermediate Similarity NPC471295
0.8041 Intermediate Similarity NPC161632
0.8041 Intermediate Similarity NPC290803
0.8039 Intermediate Similarity NPC126707
0.8039 Intermediate Similarity NPC89664
0.8039 Intermediate Similarity NPC469385
0.8039 Intermediate Similarity NPC274085
0.8038 Intermediate Similarity NPC478218
0.8038 Intermediate Similarity NPC470331
0.8038 Intermediate Similarity NPC472211
0.8038 Intermediate Similarity NPC472799
0.8028 Intermediate Similarity NPC68756

  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 NPC120536 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
0.8155 Intermediate Similarity NPD8150 Discontinued
0.7987 Intermediate Similarity NPD2533 Approved
0.7987 Intermediate Similarity NPD2534 Approved
0.7987 Intermediate Similarity NPD2532 Approved
0.7976 Intermediate Similarity NPD8313 Approved
0.7976 Intermediate Similarity NPD8312 Approved
0.7861 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD5408 Approved
0.7815 Intermediate Similarity NPD5405 Approved
0.7815 Intermediate Similarity NPD5404 Approved
0.7815 Intermediate Similarity NPD5406 Approved
0.7812 Intermediate Similarity NPD7819 Suspended
0.7771 Intermediate Similarity NPD7473 Discontinued
0.7751 Intermediate Similarity NPD6559 Discontinued
0.7669 Intermediate Similarity NPD7075 Discontinued
0.7647 Intermediate Similarity NPD2346 Discontinued
0.7643 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7625 Intermediate Similarity NPD4380 Phase 2
0.759 Intermediate Similarity NPD6232 Discontinued
0.7569 Intermediate Similarity NPD1201 Approved
0.7562 Intermediate Similarity NPD3226 Approved
0.7486 Intermediate Similarity NPD8319 Approved
0.7486 Intermediate Similarity NPD8320 Phase 1
0.7485 Intermediate Similarity NPD5710 Approved
0.7485 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7485 Intermediate Similarity NPD5711 Approved
0.7484 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD1470 Approved
0.7468 Intermediate Similarity NPD7390 Discontinued
0.7468 Intermediate Similarity NPD2935 Discontinued
0.7453 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7444 Intermediate Similarity NPD7699 Phase 2
0.7444 Intermediate Similarity NPD7700 Phase 2
0.7443 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7439 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD6007 Clinical (unspecified phase)
0.7425 Intermediate Similarity NPD6959 Discontinued
0.7403 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7374 Intermediate Similarity NPD6534 Approved
0.7374 Intermediate Similarity NPD6535 Approved
0.7368 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7368 Intermediate Similarity NPD5844 Phase 1
0.7351 Intermediate Similarity NPD1699 Clinical (unspecified phase)
0.7337 Intermediate Similarity NPD7435 Discontinued
0.7333 Intermediate Similarity NPD5402 Approved
0.733 Intermediate Similarity NPD8434 Phase 2
0.7317 Intermediate Similarity NPD1934 Approved
0.7317 Intermediate Similarity NPD6801 Discontinued
0.7296 Intermediate Similarity NPD3300 Phase 2
0.7278 Intermediate Similarity NPD4628 Phase 3
0.7273 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7246 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD3764 Approved
0.7225 Intermediate Similarity NPD7074 Phase 3
0.7222 Intermediate Similarity NPD6212 Phase 3
0.7222 Intermediate Similarity NPD6213 Phase 3
0.7222 Intermediate Similarity NPD5403 Approved
0.7222 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD37 Approved
0.7209 Intermediate Similarity NPD3818 Discontinued
0.7209 Intermediate Similarity NPD7228 Approved
0.7205 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7202 Intermediate Similarity NPD6234 Discontinued
0.7197 Intermediate Similarity NPD6002 Phase 3
0.7197 Intermediate Similarity NPD6003 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD6005 Phase 3
0.7197 Intermediate Similarity NPD6004 Phase 3
0.7197 Intermediate Similarity NPD6006 Clinical (unspecified phase)
0.7196 Intermediate Similarity NPD7874 Approved
0.7196 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7195 Intermediate Similarity NPD6599 Discontinued
0.7193 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6166 Phase 2
0.7193 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD6663 Approved
0.7189 Intermediate Similarity NPD6823 Phase 2
0.7186 Intermediate Similarity NPD4966 Approved
0.7186 Intermediate Similarity NPD4967 Phase 2
0.7186 Intermediate Similarity NPD7768 Phase 2
0.7186 Intermediate Similarity NPD4965 Approved
0.7174 Intermediate Similarity NPD6782 Approved
0.7174 Intermediate Similarity NPD6779 Approved
0.7174 Intermediate Similarity NPD6776 Approved
0.7174 Intermediate Similarity NPD6778 Approved
0.7174 Intermediate Similarity NPD6781 Approved
0.7174 Intermediate Similarity NPD6780 Approved
0.7174 Intermediate Similarity NPD6777 Approved
0.7171 Intermediate Similarity NPD5952 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD8166 Discontinued
0.717 Intermediate Similarity NPD7982 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7168 Intermediate Similarity NPD7054 Approved
0.716 Intermediate Similarity NPD5494 Approved
0.7153 Intermediate Similarity NPD9493 Approved
0.7153 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD5736 Approved
0.7152 Intermediate Similarity NPD7411 Suspended
0.7151 Intermediate Similarity NPD7697 Approved
0.7151 Intermediate Similarity NPD7698 Approved
0.7151 Intermediate Similarity NPD7696 Phase 3
0.7134 Intermediate Similarity NPD1551 Phase 2
0.7133 Intermediate Similarity NPD1164 Approved
0.7126 Intermediate Similarity NPD3817 Phase 2
0.7126 Intermediate Similarity NPD7472 Approved
0.7124 Intermediate Similarity NPD7985 Registered
0.7112 Intermediate Similarity NPD7871 Phase 2
0.7112 Intermediate Similarity NPD7870 Phase 2
0.711 Intermediate Similarity NPD7799 Discontinued
0.7102 Intermediate Similarity NPD7808 Phase 3
0.7099 Intermediate Similarity NPD5401 Approved
0.7099 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7093 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD4141 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD7701 Phase 2
0.7089 Intermediate Similarity NPD5762 Approved
0.7089 Intermediate Similarity NPD5763 Approved
0.7083 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD3882 Suspended
0.707 Intermediate Similarity NPD2799 Discontinued
0.707 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD7783 Phase 2
0.7068 Intermediate Similarity NPD7801 Approved
0.7053 Intermediate Similarity NPD8151 Discontinued
0.7047 Intermediate Similarity NPD7930 Approved
0.7045 Intermediate Similarity NPD7251 Discontinued
0.7041 Intermediate Similarity NPD3749 Approved
0.7037 Intermediate Similarity NPD6799 Approved
0.7032 Intermediate Similarity NPD943 Approved
0.7025 Intermediate Similarity NPD6100 Approved
0.7025 Intermediate Similarity NPD6099 Approved
0.7025 Intermediate Similarity NPD2438 Suspended
0.7019 Intermediate Similarity NPD6190 Approved
0.7014 Intermediate Similarity NPD2629 Approved
0.7013 Intermediate Similarity NPD2313 Discontinued
0.7006 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2800 Approved
0.6994 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6993 Remote Similarity NPD6832 Phase 2
0.6989 Remote Similarity NPD6797 Phase 2
0.6987 Remote Similarity NPD447 Suspended
0.6987 Remote Similarity NPD230 Phase 1
0.6981 Remote Similarity NPD7266 Discontinued
0.6981 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6981 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6981 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6964 Remote Similarity NPD8455 Phase 2
0.6964 Remote Similarity NPD2801 Approved
0.6959 Remote Similarity NPD5126 Approved
0.6959 Remote Similarity NPD5125 Phase 3
0.6957 Remote Similarity NPD3750 Approved
0.695 Remote Similarity NPD9266 Approved
0.695 Remote Similarity NPD74 Approved
0.6949 Remote Similarity NPD7685 Pre-registration
0.6943 Remote Similarity NPD1607 Approved
0.6943 Remote Similarity NPD6651 Approved
0.6937 Remote Similarity NPD1549 Phase 2
0.6935 Remote Similarity NPD8285 Discontinued
0.6928 Remote Similarity NPD7458 Discontinued
0.6923 Remote Similarity NPD4060 Phase 1
0.6919 Remote Similarity NPD8127 Discontinued
0.691 Remote Similarity NPD5034 Approved
0.691 Remote Similarity NPD5026 Approved
0.691 Remote Similarity NPD4954 Approved
0.691 Remote Similarity NPD5028 Approved
0.691 Remote Similarity NPD36 Approved
0.691 Remote Similarity NPD4955 Approved
0.6903 Remote Similarity NPD411 Approved
0.6894 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6893 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6879 Remote Similarity NPD9267 Approved
0.6879 Remote Similarity NPD9264 Approved
0.6879 Remote Similarity NPD9263 Approved
0.6879 Remote Similarity NPD6355 Discontinued
0.6875 Remote Similarity NPD7635 Approved
0.6871 Remote Similarity NPD7236 Approved
0.6867 Remote Similarity NPD7239 Suspended
0.6859 Remote Similarity NPD520 Approved
0.6855 Remote Similarity NPD7033 Discontinued
0.6855 Remote Similarity NPD1510 Phase 2
0.6854 Remote Similarity NPD5030 Phase 2
0.6854 Remote Similarity NPD7240 Approved
0.6852 Remote Similarity NPD7003 Approved
0.6852 Remote Similarity NPD3400 Discontinued
0.6851 Remote Similarity NPD5038 Approved
0.6851 Remote Similarity NPD5037 Approved
0.6848 Remote Similarity NPD6273 Approved
0.6846 Remote Similarity NPD4626 Approved
0.6846 Remote Similarity NPD2932 Approved
0.6846 Remote Similarity NPD3019 Approved
0.6842 Remote Similarity NPD1283 Approved
0.6835 Remote Similarity NPD6653 Approved
0.6834 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6833 Remote Similarity NPD8407 Phase 2
0.6832 Remote Similarity NPD2424 Discontinued
0.6829 Remote Similarity NPD1511 Approved
0.6824 Remote Similarity NPD9545 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