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: NPC298884

*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
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens EC150 = 0.7 uM PMID[455896]
NPT153 Individual Protein Androgen Receptor Homo sapiens EC150 = 0.7 uM PMID[455896]
NPT153 Individual Protein Androgen Receptor Homo sapiens Ratio = 1400.0 n.a. PMID[455896]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Ratio = 1400.0 n.a. PMID[455896]
NPT153 Individual Protein Androgen Receptor Homo sapiens Ratio = 3.6 n.a. PMID[455896]
NPT249 Individual Protein Glucocorticoid receptor Homo sapiens Ratio = 3.6 n.a. PMID[455896]
NPT1422 Individual Protein ATP-binding cassette sub-family G member 2 Homo sapiens IC50 = 3400.0 nM PMID[455897]
NPT1422 Individual Protein ATP-binding cassette sub-family G member 2 Homo sapiens IC50 = 10000.0 nM PMID[455897]
NPT588 Individual Protein Tankyrase-1 Homo sapiens IC50 > 10000.0 nM PMID[455900]
NPT113 Cell Line RAW264.7 Mus musculus Activity = 115.93 % PMID[455901]
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 22.17 % PMID[455901]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus Ki = 570.0 nM PMID[455893]
NPT805 Protein Complex GABA-A receptor; anion channel Rattus norvegicus GABA ratio = 1.51 n.a. PMID[455893]
NPT29 Organism Rattus norvegicus Rattus norvegicus Protection = 29.0 % PMID[455894]
NPT2 Others Unspecified logKi = -0.066 n.a. PMID[455895]
NPT2 Others Unspecified IC50 = 13000.0 nM PMID[455897]
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 15000.0 nM PMID[455897]
NPT1175 Organism Spodoptera litura Spodoptera litura ED50 = 0.15 umol/cm2 PMID[455898]
NPT2 Others Unspecified AbsAC35 = 8.22 uM PMID[455899]
NPT2 Others Unspecified Max_Activity n.a. 0.9 uM PMID[455899]
NPT2 Others Unspecified AC50 = 5460.0 nM PMID[455899]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. AC50 > 52000.0 nM PMID[455899]
NPT2 Others Unspecified AC50 = 6500.0 nM PMID[455899]

☑ 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 NPC298884 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
0.944 High Similarity NPC7569
0.935 High Similarity NPC224657
0.925 High Similarity NPC54243
0.9167 High Similarity NPC32298
0.9141 High Similarity NPC474340
0.9134 High Similarity NPC278787
0.9062 High Similarity NPC141549
0.9062 High Similarity NPC301717
0.904 High Similarity NPC2771
0.8992 High Similarity NPC472882
0.8968 High Similarity NPC474264
0.8934 High Similarity NPC201284
0.8934 High Similarity NPC35744
0.888 High Similarity NPC93730
0.8871 High Similarity NPC314329
0.8864 High Similarity NPC77955
0.8828 High Similarity NPC125887
0.881 High Similarity NPC56332
0.875 High Similarity NPC41721
0.875 High Similarity NPC214919
0.875 High Similarity NPC124467
0.875 High Similarity NPC45537
0.8702 High Similarity NPC118253
0.8699 High Similarity NPC171023
0.8676 High Similarity NPC145673
0.8661 High Similarity NPC193805
0.8623 High Similarity NPC23955
0.8615 High Similarity NPC57552
0.8595 High Similarity NPC279916
0.8583 High Similarity NPC182646
0.8582 High Similarity NPC472881
0.8571 High Similarity NPC205522
0.8571 High Similarity NPC292998
0.8561 High Similarity NPC284424
0.8537 High Similarity NPC316062
0.8529 High Similarity NPC18457
0.8519 High Similarity NPC471542
0.8516 High Similarity NPC4012
0.85 High Similarity NPC14958
0.85 High Similarity NPC40818
0.85 High Similarity NPC215932
0.85 High Similarity NPC110639
0.85 High Similarity NPC106461
0.8462 Intermediate Similarity NPC22783
0.8462 Intermediate Similarity NPC470841
0.844 Intermediate Similarity NPC85233
0.8438 Intermediate Similarity NPC472888
0.8433 Intermediate Similarity NPC1249
0.8429 Intermediate Similarity NPC136278
0.8421 Intermediate Similarity NPC278556
0.8413 Intermediate Similarity NPC470092
0.8409 Intermediate Similarity NPC228184
0.8406 Intermediate Similarity NPC124365
0.8397 Intermediate Similarity NPC196034
0.8382 Intermediate Similarity NPC301341
0.8382 Intermediate Similarity NPC254741
0.8382 Intermediate Similarity NPC284184
0.838 Intermediate Similarity NPC10304
0.838 Intermediate Similarity NPC63256
0.837 Intermediate Similarity NPC281513
0.837 Intermediate Similarity NPC22222
0.8369 Intermediate Similarity NPC283002
0.8369 Intermediate Similarity NPC231013
0.8369 Intermediate Similarity NPC302408
0.8358 Intermediate Similarity NPC473655
0.8358 Intermediate Similarity NPC101294
0.8357 Intermediate Similarity NPC113089
0.8346 Intermediate Similarity NPC477412
0.8322 Intermediate Similarity NPC69752
0.8322 Intermediate Similarity NPC266499
0.8321 Intermediate Similarity NPC71525
0.831 Intermediate Similarity NPC46941
0.8298 Intermediate Similarity NPC473951
0.8298 Intermediate Similarity NPC165512
0.8293 Intermediate Similarity NPC53953
0.8286 Intermediate Similarity NPC169479
0.8286 Intermediate Similarity NPC70853
0.8286 Intermediate Similarity NPC159855
0.8286 Intermediate Similarity NPC9966
0.8273 Intermediate Similarity NPC149780
0.8273 Intermediate Similarity NPC171094
0.8271 Intermediate Similarity NPC39753
0.8271 Intermediate Similarity NPC115998
0.8268 Intermediate Similarity NPC230951
0.8264 Intermediate Similarity NPC201547
0.8264 Intermediate Similarity NPC120105
0.8264 Intermediate Similarity NPC184136
0.8264 Intermediate Similarity NPC306821
0.8264 Intermediate Similarity NPC259058
0.8264 Intermediate Similarity NPC101957
0.8252 Intermediate Similarity NPC186397
0.8252 Intermediate Similarity NPC474107
0.8252 Intermediate Similarity NPC37135
0.8248 Intermediate Similarity NPC72452
0.8248 Intermediate Similarity NPC61546
0.8248 Intermediate Similarity NPC130976
0.8244 Intermediate Similarity NPC237868
0.8239 Intermediate Similarity NPC195919
0.8239 Intermediate Similarity NPC60389
0.8239 Intermediate Similarity NPC216314
0.8239 Intermediate Similarity NPC120924
0.8235 Intermediate Similarity NPC66705
0.8235 Intermediate Similarity NPC298900
0.8235 Intermediate Similarity NPC125269
0.8226 Intermediate Similarity NPC87563
0.8222 Intermediate Similarity NPC182428
0.8219 Intermediate Similarity NPC472408
0.8219 Intermediate Similarity NPC186507
0.8214 Intermediate Similarity NPC24075
0.8214 Intermediate Similarity NPC29536
0.8209 Intermediate Similarity NPC137264
0.8209 Intermediate Similarity NPC205360
0.8209 Intermediate Similarity NPC324488
0.8207 Intermediate Similarity NPC226973
0.8207 Intermediate Similarity NPC308451
0.8207 Intermediate Similarity NPC208043
0.8201 Intermediate Similarity NPC136095
0.8195 Intermediate Similarity NPC197425
0.8194 Intermediate Similarity NPC223988
0.8194 Intermediate Similarity NPC200221
0.8194 Intermediate Similarity NPC294502
0.8194 Intermediate Similarity NPC238366
0.8194 Intermediate Similarity NPC181250
0.8188 Intermediate Similarity NPC103001
0.8188 Intermediate Similarity NPC266597
0.8188 Intermediate Similarity NPC98395
0.8188 Intermediate Similarity NPC228661
0.8188 Intermediate Similarity NPC250266
0.8182 Intermediate Similarity NPC299923
0.8175 Intermediate Similarity NPC45104
0.8175 Intermediate Similarity NPC469954
0.8175 Intermediate Similarity NPC269414
0.8175 Intermediate Similarity NPC141934
0.8175 Intermediate Similarity NPC232996
0.8175 Intermediate Similarity NPC217423
0.8169 Intermediate Similarity NPC469764
0.8169 Intermediate Similarity NPC471590
0.8163 Intermediate Similarity NPC20830
0.8163 Intermediate Similarity NPC256612
0.8163 Intermediate Similarity NPC233776
0.8162 Intermediate Similarity NPC477210
0.8162 Intermediate Similarity NPC265793
0.8162 Intermediate Similarity NPC223354
0.816 Intermediate Similarity NPC188907
0.816 Intermediate Similarity NPC240163
0.8156 Intermediate Similarity NPC1534
0.8151 Intermediate Similarity NPC188203
0.8151 Intermediate Similarity NPC57030
0.8151 Intermediate Similarity NPC120163
0.8151 Intermediate Similarity NPC131624
0.8151 Intermediate Similarity NPC100887
0.8151 Intermediate Similarity NPC256283
0.8151 Intermediate Similarity NPC25270
0.8151 Intermediate Similarity NPC83508
0.8151 Intermediate Similarity NPC241498
0.8151 Intermediate Similarity NPC212678
0.8151 Intermediate Similarity NPC166201
0.8151 Intermediate Similarity NPC71334
0.8151 Intermediate Similarity NPC301123
0.8151 Intermediate Similarity NPC239128
0.8151 Intermediate Similarity NPC187498
0.8151 Intermediate Similarity NPC156222
0.8151 Intermediate Similarity NPC162313
0.8151 Intermediate Similarity NPC134677
0.8151 Intermediate Similarity NPC222830
0.8151 Intermediate Similarity NPC293183
0.8151 Intermediate Similarity NPC275722
0.8151 Intermediate Similarity NPC275836
0.8151 Intermediate Similarity NPC301323
0.8151 Intermediate Similarity NPC198826
0.8151 Intermediate Similarity NPC292460
0.8143 Intermediate Similarity NPC269652
0.8143 Intermediate Similarity NPC58229
0.8143 Intermediate Similarity NPC281207
0.8138 Intermediate Similarity NPC37348
0.8138 Intermediate Similarity NPC295036
0.813 Intermediate Similarity NPC54626
0.8129 Intermediate Similarity NPC276905
0.8129 Intermediate Similarity NPC476191
0.8129 Intermediate Similarity NPC1268
0.8129 Intermediate Similarity NPC223336
0.8125 Intermediate Similarity NPC118726
0.8125 Intermediate Similarity NPC12367
0.8125 Intermediate Similarity NPC246214
0.812 Intermediate Similarity NPC201419
0.8116 Intermediate Similarity NPC29353
0.8116 Intermediate Similarity NPC124784
0.8116 Intermediate Similarity NPC231772
0.8116 Intermediate Similarity NPC47815
0.8116 Intermediate Similarity NPC473887
0.8116 Intermediate Similarity NPC161196
0.8116 Intermediate Similarity NPC234133
0.8116 Intermediate Similarity NPC127447
0.8116 Intermediate Similarity NPC194281
0.8112 Intermediate Similarity NPC308799
0.8112 Intermediate Similarity NPC469758
0.8112 Intermediate Similarity NPC211565
0.8112 Intermediate Similarity NPC300540
0.8112 Intermediate Similarity NPC301949
0.8112 Intermediate Similarity NPC310259

  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 NPC298884 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
0.8871 High Similarity NPD1547 Clinical (unspecified phase)
0.8692 High Similarity NPD2313 Discontinued
0.8527 High Similarity NPD2798 Approved
0.8496 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.8456 Intermediate Similarity NPD2346 Discontinued
0.8397 Intermediate Similarity NPD6832 Phase 2
0.8382 Intermediate Similarity NPD2796 Approved
0.8276 Intermediate Similarity NPD6844 Discontinued
0.8248 Intermediate Similarity NPD2935 Discontinued
0.8175 Intermediate Similarity NPD2799 Discontinued
0.8145 Intermediate Similarity NPD1241 Discontinued
0.8095 Intermediate Similarity NPD2801 Approved
0.8088 Intermediate Similarity NPD1933 Approved
0.8058 Intermediate Similarity NPD2344 Approved
0.8041 Intermediate Similarity NPD5402 Approved
0.803 Intermediate Similarity NPD1203 Approved
0.8015 Intermediate Similarity NPD4307 Phase 2
0.797 Intermediate Similarity NPD1019 Discontinued
0.7956 Intermediate Similarity NPD447 Suspended
0.7945 Intermediate Similarity NPD3226 Approved
0.7939 Intermediate Similarity NPD9717 Approved
0.7917 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7895 Intermediate Similarity NPD3266 Approved
0.7895 Intermediate Similarity NPD3267 Approved
0.7847 Intermediate Similarity NPD1511 Approved
0.7832 Intermediate Similarity NPD2309 Approved
0.7829 Intermediate Similarity NPD5494 Approved
0.782 Intermediate Similarity NPD1876 Approved
0.7803 Intermediate Similarity NPD3972 Approved
0.7801 Intermediate Similarity NPD1471 Phase 3
0.7801 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7786 Intermediate Similarity NPD1510 Phase 2
0.7786 Intermediate Similarity NPD4308 Phase 3
0.7786 Intermediate Similarity NPD3748 Approved
0.7761 Intermediate Similarity NPD2797 Approved
0.7754 Intermediate Similarity NPD1240 Approved
0.7746 Intermediate Similarity NPD1549 Phase 2
0.774 Intermediate Similarity NPD1512 Approved
0.7737 Intermediate Similarity NPD411 Approved
0.771 Intermediate Similarity NPD17 Approved
0.7682 Intermediate Similarity NPD3817 Phase 2
0.7676 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7676 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7671 Intermediate Similarity NPD5401 Approved
0.7667 Intermediate Similarity NPD1934 Approved
0.7652 Intermediate Similarity NPD3496 Discontinued
0.7643 Intermediate Similarity NPD1607 Approved
0.7634 Intermediate Similarity NPD5585 Approved
0.7616 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7616 Intermediate Similarity NPD7819 Suspended
0.7609 Intermediate Similarity NPD3268 Approved
0.7606 Intermediate Similarity NPD1551 Phase 2
0.7603 Intermediate Similarity NPD6799 Approved
0.7569 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7569 Intermediate Similarity NPD1243 Approved
0.7568 Intermediate Similarity NPD920 Approved
0.7568 Intermediate Similarity NPD5403 Approved
0.7551 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7551 Intermediate Similarity NPD4662 Approved
0.7551 Intermediate Similarity NPD4661 Approved
0.7551 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7548 Intermediate Similarity NPD1247 Approved
0.7538 Intermediate Similarity NPD9493 Approved
0.7538 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7537 Intermediate Similarity NPD1608 Approved
0.7517 Intermediate Similarity NPD3750 Approved
0.7517 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD3882 Suspended
0.75 Intermediate Similarity NPD1470 Approved
0.75 Intermediate Similarity NPD1651 Approved
0.75 Intermediate Similarity NPD9697 Approved
0.7481 Intermediate Similarity NPD5536 Phase 2
0.7466 Intermediate Similarity NPD3295 Clinical (unspecified phase)
0.7463 Intermediate Similarity NPD1611 Approved
0.7463 Intermediate Similarity NPD1201 Approved
0.7462 Intermediate Similarity NPD6671 Approved
0.7447 Intermediate Similarity NPD4618 Approved
0.7447 Intermediate Similarity NPD4622 Approved
0.7434 Intermediate Similarity NPD6280 Approved
0.7434 Intermediate Similarity NPD6279 Approved
0.7417 Intermediate Similarity NPD4380 Phase 2
0.7415 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD1481 Phase 2
0.7386 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD3140 Approved
0.7376 Intermediate Similarity NPD3142 Approved
0.7368 Intermediate Similarity NPD7411 Suspended
0.7368 Intermediate Similarity NPD5890 Approved
0.7368 Intermediate Similarity NPD5889 Approved
0.7355 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7353 Intermediate Similarity NPD4359 Approved
0.7351 Intermediate Similarity NPD2649 Approved
0.7351 Intermediate Similarity NPD2651 Approved
0.7343 Intermediate Similarity NPD5688 Approved
0.7343 Intermediate Similarity NPD5689 Approved
0.7333 Intermediate Similarity NPD1281 Approved
0.7333 Intermediate Similarity NPD1535 Discovery
0.732 Intermediate Similarity NPD6801 Discontinued
0.7312 Intermediate Similarity NPD3818 Discontinued
0.7305 Intermediate Similarity NPD6233 Phase 2
0.7303 Intermediate Similarity NPD6599 Discontinued
0.7303 Intermediate Similarity NPD6585 Discontinued
0.7302 Intermediate Similarity NPD968 Approved
0.7299 Intermediate Similarity NPD3225 Approved
0.7293 Intermediate Similarity NPD1894 Discontinued
0.7287 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7267 Intermediate Similarity NPD6273 Approved
0.7244 Intermediate Similarity NPD7075 Discontinued
0.7237 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD6798 Discontinued
0.7233 Intermediate Similarity NPD3926 Phase 2
0.7231 Intermediate Similarity NPD5535 Approved
0.7226 Intermediate Similarity NPD2296 Approved
0.7226 Intermediate Similarity NPD5616 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.72 Intermediate Similarity NPD9261 Approved
0.7197 Intermediate Similarity NPD919 Approved
0.7195 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD2353 Approved
0.7192 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6166 Phase 2
0.7188 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7185 Intermediate Similarity NPD1778 Approved
0.7183 Intermediate Similarity NPD8032 Phase 2
0.7179 Intermediate Similarity NPD7768 Phase 2
0.7174 Intermediate Similarity NPD1283 Approved
0.7172 Intermediate Similarity NPD7033 Discontinued
0.7162 Intermediate Similarity NPD4628 Phase 3
0.7162 Intermediate Similarity NPD7003 Approved
0.716 Intermediate Similarity NPD7054 Approved
0.7143 Intermediate Similarity NPD9494 Approved
0.7143 Intermediate Similarity NPD2861 Phase 2
0.7134 Intermediate Similarity NPD3749 Approved
0.7133 Intermediate Similarity NPD2979 Phase 3
0.7117 Intermediate Similarity NPD7472 Approved
0.7114 Intermediate Similarity NPD3887 Approved
0.7113 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7111 Intermediate Similarity NPD5691 Approved
0.7107 Intermediate Similarity NPD6959 Discontinued
0.7101 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD1238 Approved
0.7095 Intermediate Similarity NPD2800 Approved
0.7083 Intermediate Similarity NPD6355 Discontinued
0.7073 Intermediate Similarity NPD6797 Phase 2
0.707 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7067 Intermediate Similarity NPD7440 Discontinued
0.7063 Intermediate Similarity NPD4870 Approved
0.7063 Intermediate Similarity NPD6808 Phase 2
0.7031 Intermediate Similarity NPD3134 Approved
0.703 Intermediate Similarity NPD7251 Discontinued
0.703 Intermediate Similarity NPD6559 Discontinued
0.7027 Intermediate Similarity NPD2897 Discontinued
0.7014 Intermediate Similarity NPD943 Approved
0.7013 Intermediate Similarity NPD3769 Discontinued
0.7012 Intermediate Similarity NPD7074 Phase 3
0.7007 Intermediate Similarity NPD6032 Approved
0.7007 Intermediate Similarity NPD4476 Approved
0.7007 Intermediate Similarity NPD4477 Approved
0.7007 Intermediate Similarity NPD6100 Approved
0.7007 Intermediate Similarity NPD6099 Approved
0.7 Intermediate Similarity NPD2354 Approved
0.6993 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6993 Remote Similarity NPD3873 Phase 3
0.6993 Remote Similarity NPD3764 Approved
0.6993 Remote Similarity NPD3869 Phase 3
0.6988 Remote Similarity NPD7808 Phase 3
0.6977 Remote Similarity NPD9263 Approved
0.6977 Remote Similarity NPD9264 Approved
0.6977 Remote Similarity NPD9267 Approved
0.6975 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6975 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6966 Remote Similarity NPD1184 Approved
0.6959 Remote Similarity NPD6800 Clinical (unspecified phase)
0.6957 Remote Similarity NPD6232 Discontinued
0.6951 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6951 Remote Similarity NPD5844 Phase 1
0.6948 Remote Similarity NPD2370 Clinical (unspecified phase)
0.6946 Remote Similarity NPD8313 Approved
0.6946 Remote Similarity NPD8312 Approved
0.694 Remote Similarity NPD2557 Approved
0.6939 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6934 Remote Similarity NPD4626 Approved
0.6934 Remote Similarity NPD3412 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6933 Remote Similarity NPD7473 Discontinued
0.6928 Remote Similarity NPD5049 Phase 3
0.6923 Remote Similarity NPD6386 Approved
0.6923 Remote Similarity NPD2182 Approved
0.6923 Remote Similarity NPD7095 Approved
0.6923 Remote Similarity NPD9266 Approved
0.6923 Remote Similarity NPD6385 Approved
0.6923 Remote Similarity NPD74 Approved
0.6923 Remote Similarity NPD2366 Approved
0.6917 Remote Similarity NPD5283 Phase 1
0.6912 Remote Similarity NPD9545 Approved
0.6912 Remote Similarity NPD1548 Phase 1
0.6903 Remote Similarity NPD7458 Discontinued
0.6901 Remote Similarity NPD2237 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