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: NPC315889

*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
NPT368 Cell Line SN12C Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT367 Cell Line MDA-N Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT369 Cell Line ACHN Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT370 Cell Line NCI-H23 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT371 Cell Line UO-31 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT372 Cell Line HOP-92 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT116 Cell Line HL-60 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT373 Cell Line SK-MEL-5 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT374 Cell Line SF-539 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT90 Cell Line DU-145 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT375 Cell Line Malme-3M Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT111 Cell Line K562 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT376 Cell Line A498 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT112 Cell Line MOLT-4 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT377 Cell Line OVCAR-3 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT379 Cell Line HOP-62 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT381 Cell Line OVCAR-8 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT380 Cell Line U-251 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT383 Cell Line SNB-19 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT82 Cell Line MDA-MB-231 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT385 Cell Line SR Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT384 Cell Line TK-10 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT573 Cell Line M19-MEL Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT323 Cell Line SW-620 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT386 Cell Line KM12 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT387 Cell Line M14 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT388 Cell Line NCI-H322M Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT389 Cell Line RPMI-8226 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT456 Cell Line OVCAR-4 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT457 Cell Line BT-549 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT147 Cell Line SK-MEL-2 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT575 Cell Line KM-20L2 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT391 Cell Line HCC 2998 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT81 Cell Line A549 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT392 Cell Line SNB-75 Homo sapiens GI50 n.a. 18.07 nM PMID[558093]
NPT393 Cell Line HCT-116 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT148 Cell Line HCT-15 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT394 Cell Line EKVX Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT395 Cell Line SF-268 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT83 Cell Line MCF7 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT731 Cell Line LXFL 529 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT576 Cell Line DMS-114 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT146 Cell Line SK-OV-3 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT397 Cell Line NCI-H460 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT396 Cell Line T47D Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT398 Cell Line UACC-62 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT399 Cell Line SF-295 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT400 Cell Line MDA-MB-435 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT458 Cell Line IGROV-1 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT401 Cell Line 786-0 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT402 Cell Line Hs-578T Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT578 Cell Line SNB-78 Homo sapiens GI50 n.a. 10.0 nM PMID[558093]
NPT403 Cell Line UACC-257 Homo sapiens GI50 n.a. 15.35 nM PMID[558093]
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT139 Cell Line HT-29 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT405 Cell Line NCI-H226 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT170 Cell Line SK-MEL-28 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT407 Cell Line COLO 205 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]
NPT406 Cell Line RXF 393 Homo sapiens GI50 n.a. 0.1 nM PMID[558093]

☑ 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 NPC315889 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
0.9837 High Similarity NPC314941
0.9565 High Similarity NPC42286
0.9409 High Similarity NPC313274
0.9227 High Similarity NPC315253
0.8802 High Similarity NPC109403
0.8802 High Similarity NPC314738
0.8802 High Similarity NPC261012
0.8698 High Similarity NPC315351
0.8698 High Similarity NPC316412
0.8696 High Similarity NPC183441
0.8656 High Similarity NPC176246
0.8564 High Similarity NPC72783
0.8548 High Similarity NPC65118
0.8511 High Similarity NPC115447
0.8511 High Similarity NPC470581
0.8511 High Similarity NPC470582
0.8466 Intermediate Similarity NPC187441
0.8466 Intermediate Similarity NPC283980
0.8441 Intermediate Similarity NPC478021
0.8424 Intermediate Similarity NPC478020
0.8424 Intermediate Similarity NPC478022
0.8418 Intermediate Similarity NPC133775
0.8418 Intermediate Similarity NPC108487
0.8413 Intermediate Similarity NPC266513
0.8413 Intermediate Similarity NPC83331
0.8404 Intermediate Similarity NPC70862
0.8404 Intermediate Similarity NPC470583
0.8404 Intermediate Similarity NPC19056
0.8396 Intermediate Similarity NPC294501
0.8396 Intermediate Similarity NPC270027
0.8387 Intermediate Similarity NPC175477
0.8365 Intermediate Similarity NPC252156
0.8333 Intermediate Similarity NPC131405
0.83 Intermediate Similarity NPC314946
0.8256 Intermediate Similarity NPC314672
0.8245 Intermediate Similarity NPC470580
0.8226 Intermediate Similarity NPC478026
0.8216 Intermediate Similarity NPC187934
0.8216 Intermediate Similarity NPC97637
0.8214 Intermediate Similarity NPC48474
0.8182 Intermediate Similarity NPC470197
0.8182 Intermediate Similarity NPC470196
0.8182 Intermediate Similarity NPC282474
0.8182 Intermediate Similarity NPC470195
0.8182 Intermediate Similarity NPC470193
0.8182 Intermediate Similarity NPC470200
0.8182 Intermediate Similarity NPC470198
0.8182 Intermediate Similarity NPC470194
0.8182 Intermediate Similarity NPC316274
0.8177 Intermediate Similarity NPC58538
0.8152 Intermediate Similarity NPC53139
0.8144 Intermediate Similarity NPC224557
0.8144 Intermediate Similarity NPC292706
0.8135 Intermediate Similarity NPC477860
0.8135 Intermediate Similarity NPC475161
0.8128 Intermediate Similarity NPC470735
0.8128 Intermediate Similarity NPC329647
0.8125 Intermediate Similarity NPC313582
0.8103 Intermediate Similarity NPC87583
0.81 Intermediate Similarity NPC316164
0.8098 Intermediate Similarity NPC206641
0.8098 Intermediate Similarity NPC208651
0.8093 Intermediate Similarity NPC313452
0.809 Intermediate Similarity NPC314687
0.8081 Intermediate Similarity NPC470199
0.8081 Intermediate Similarity NPC314459
0.8073 Intermediate Similarity NPC102053
0.8073 Intermediate Similarity NPC289876
0.8043 Intermediate Similarity NPC148323
0.8043 Intermediate Similarity NPC283480
0.8041 Intermediate Similarity NPC197357
0.8041 Intermediate Similarity NPC85316
0.8041 Intermediate Similarity NPC315221
0.8021 Intermediate Similarity NPC470667
0.8021 Intermediate Similarity NPC186800
0.801 Intermediate Similarity NPC221140
0.801 Intermediate Similarity NPC473686
0.801 Intermediate Similarity NPC475352
0.801 Intermediate Similarity NPC475220
0.801 Intermediate Similarity NPC229817
0.801 Intermediate Similarity NPC241847
0.799 Intermediate Similarity NPC314596
0.7989 Intermediate Similarity NPC174599
0.7989 Intermediate Similarity NPC192219
0.7989 Intermediate Similarity NPC82190
0.7989 Intermediate Similarity NPC3449
0.7979 Intermediate Similarity NPC475246
0.7979 Intermediate Similarity NPC170018
0.7979 Intermediate Similarity NPC66820
0.7979 Intermediate Similarity NPC92403
0.7979 Intermediate Similarity NPC46958
0.7979 Intermediate Similarity NPC76112
0.7969 Intermediate Similarity NPC203751
0.7969 Intermediate Similarity NPC470438
0.7949 Intermediate Similarity NPC470453
0.7949 Intermediate Similarity NPC470452
0.7949 Intermediate Similarity NPC164047
0.7949 Intermediate Similarity NPC470448
0.7935 Intermediate Similarity NPC470408
0.7935 Intermediate Similarity NPC218870
0.7935 Intermediate Similarity NPC474824
0.7935 Intermediate Similarity NPC205172
0.7935 Intermediate Similarity NPC209393
0.7935 Intermediate Similarity NPC182921
0.7929 Intermediate Similarity NPC205721
0.7927 Intermediate Similarity NPC3718
0.7927 Intermediate Similarity NPC68381
0.7917 Intermediate Similarity NPC315619
0.7917 Intermediate Similarity NPC13989
0.7908 Intermediate Similarity NPC293227
0.7908 Intermediate Similarity NPC473631
0.7908 Intermediate Similarity NPC473717
0.7908 Intermediate Similarity NPC475662
0.7908 Intermediate Similarity NPC329790
0.7897 Intermediate Similarity NPC84494
0.7897 Intermediate Similarity NPC153578
0.7897 Intermediate Similarity NPC245059
0.7897 Intermediate Similarity NPC114257
0.7897 Intermediate Similarity NPC277710
0.7897 Intermediate Similarity NPC299149
0.7887 Intermediate Similarity NPC198893
0.7887 Intermediate Similarity NPC314489
0.7887 Intermediate Similarity NPC232818
0.7879 Intermediate Similarity NPC105591
0.7879 Intermediate Similarity NPC294863
0.7879 Intermediate Similarity NPC282636
0.7877 Intermediate Similarity NPC170101
0.7876 Intermediate Similarity NPC472054
0.7876 Intermediate Similarity NPC85368
0.7867 Intermediate Similarity NPC284236
0.7867 Intermediate Similarity NPC316368
0.7857 Intermediate Similarity NPC208069
0.785 Intermediate Similarity NPC264302
0.7849 Intermediate Similarity NPC474861
0.7842 Intermediate Similarity NPC178281
0.7838 Intermediate Similarity NPC474622
0.7838 Intermediate Similarity NPC474621
0.7835 Intermediate Similarity NPC223735
0.7835 Intermediate Similarity NPC307754
0.7833 Intermediate Similarity NPC472391
0.7824 Intermediate Similarity NPC271385
0.7824 Intermediate Similarity NPC257011
0.7824 Intermediate Similarity NPC111536
0.7824 Intermediate Similarity NPC30432
0.7824 Intermediate Similarity NPC76128
0.7824 Intermediate Similarity NPC9002
0.7824 Intermediate Similarity NPC137871
0.7824 Intermediate Similarity NPC5029
0.7824 Intermediate Similarity NPC288152
0.782 Intermediate Similarity NPC321226
0.782 Intermediate Similarity NPC328856
0.782 Intermediate Similarity NPC314914
0.782 Intermediate Similarity NPC478046
0.782 Intermediate Similarity NPC478047
0.782 Intermediate Similarity NPC180210
0.7819 Intermediate Similarity NPC284495
0.7812 Intermediate Similarity NPC246274
0.7807 Intermediate Similarity NPC257309
0.7805 Intermediate Similarity NPC116862
0.7795 Intermediate Similarity NPC475233
0.7784 Intermediate Similarity NPC474534
0.7784 Intermediate Similarity NPC474533
0.7783 Intermediate Similarity NPC472375
0.7783 Intermediate Similarity NPC3474
0.7783 Intermediate Similarity NPC472392
0.7778 Intermediate Similarity NPC106700
0.7778 Intermediate Similarity NPC75574
0.7773 Intermediate Similarity NPC478048
0.7772 Intermediate Similarity NPC210808
0.7772 Intermediate Similarity NPC199079
0.7772 Intermediate Similarity NPC280385
0.7772 Intermediate Similarity NPC475407
0.7772 Intermediate Similarity NPC298778
0.776 Intermediate Similarity NPC471295
0.776 Intermediate Similarity NPC63470
0.7756 Intermediate Similarity NPC289383
0.7755 Intermediate Similarity NPC477683
0.7755 Intermediate Similarity NPC477682
0.7754 Intermediate Similarity NPC478027
0.7749 Intermediate Similarity NPC99216
0.7744 Intermediate Similarity NPC470454
0.7744 Intermediate Similarity NPC199533
0.7744 Intermediate Similarity NPC63105
0.7744 Intermediate Similarity NPC474345
0.7737 Intermediate Similarity NPC278329
0.7737 Intermediate Similarity NPC146837
0.7737 Intermediate Similarity NPC212099
0.7737 Intermediate Similarity NPC101116
0.7732 Intermediate Similarity NPC473113
0.7732 Intermediate Similarity NPC477617
0.772 Intermediate Similarity NPC137460
0.772 Intermediate Similarity NPC222455
0.7716 Intermediate Similarity NPC198902
0.7708 Intermediate Similarity NPC477466
0.7708 Intermediate Similarity NPC469419
0.7708 Intermediate Similarity NPC477473
0.7708 Intermediate Similarity NPC477471
0.7708 Intermediate Similarity NPC477469
0.7704 Intermediate Similarity NPC231787
0.7704 Intermediate Similarity NPC469345

  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 NPC315889 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
0.9837 High Similarity NPD8320 Phase 1
0.9837 High Similarity NPD8319 Approved
0.9368 High Similarity NPD7701 Phase 2
0.9096 High Similarity NPD7700 Phase 2
0.9096 High Similarity NPD7699 Phase 2
0.8974 High Similarity NPD7875 Clinical (unspecified phase)
0.8974 High Similarity NPD7874 Approved
0.8958 High Similarity NPD7696 Phase 3
0.8958 High Similarity NPD7698 Approved
0.8958 High Similarity NPD7697 Approved
0.8936 High Similarity NPD6535 Approved
0.8936 High Similarity NPD6534 Approved
0.8814 High Similarity NPD7871 Phase 2
0.8814 High Similarity NPD7870 Phase 2
0.8812 High Similarity NPD8155 Clinical (unspecified phase)
0.8802 High Similarity NPD6778 Approved
0.8802 High Similarity NPD6782 Approved
0.8802 High Similarity NPD6779 Approved
0.8802 High Similarity NPD6776 Approved
0.8802 High Similarity NPD6780 Approved
0.8802 High Similarity NPD6777 Approved
0.8802 High Similarity NPD6781 Approved
0.8769 High Similarity NPD7211 Clinical (unspecified phase)
0.8737 High Similarity NPD7801 Approved
0.8667 High Similarity NPD7435 Discontinued
0.8632 High Similarity NPD7879 Clinical (unspecified phase)
0.8366 Intermediate Similarity NPD7783 Phase 2
0.8366 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.8358 Intermediate Similarity NPD8151 Discontinued
0.8333 Intermediate Similarity NPD6823 Phase 2
0.816 Intermediate Similarity NPD8059 Phase 3
0.816 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.8135 Intermediate Similarity NPD8150 Discontinued
0.802 Intermediate Similarity NPD6213 Phase 3
0.802 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.802 Intermediate Similarity NPD6212 Phase 3
0.7979 Intermediate Similarity NPD8313 Approved
0.7979 Intermediate Similarity NPD8312 Approved
0.781 Intermediate Similarity NPD7930 Approved
0.7734 Intermediate Similarity NPD8285 Discontinued
0.7692 Intermediate Similarity NPD8368 Discontinued
0.7665 Intermediate Similarity NPD8407 Phase 2
0.7629 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.761 Intermediate Similarity NPD8486 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD8360 Approved
0.76 Intermediate Similarity NPD8435 Approved
0.76 Intermediate Similarity NPD8361 Approved
0.7538 Intermediate Similarity NPD8470 Clinical (unspecified phase)
0.7512 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7512 Intermediate Similarity NPD7999 Approved
0.7475 Intermediate Similarity NPD7808 Phase 3
0.7463 Intermediate Similarity NPD8485 Approved
0.7424 Intermediate Similarity NPD7251 Discontinued
0.7405 Intermediate Similarity NPD8389 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD36 Approved
0.7387 Intermediate Similarity NPD4955 Approved
0.7387 Intermediate Similarity NPD4954 Approved
0.7387 Intermediate Similarity NPD5026 Approved
0.7387 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7387 Intermediate Similarity NPD5034 Approved
0.7387 Intermediate Similarity NPD5028 Approved
0.7374 Intermediate Similarity NPD6797 Phase 2
0.7337 Intermediate Similarity NPD5030 Phase 2
0.7327 Intermediate Similarity NPD8404 Phase 2
0.7327 Intermediate Similarity NPD5038 Approved
0.7327 Intermediate Similarity NPD5037 Approved
0.7327 Intermediate Similarity NPD8424 Clinical (unspecified phase)
0.7323 Intermediate Similarity NPD7074 Phase 3
0.7308 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7285 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7282 Intermediate Similarity NPD5710 Approved
0.7282 Intermediate Similarity NPD5711 Approved
0.7277 Intermediate Similarity NPD5036 Approved
0.7277 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.7259 Intermediate Similarity NPD7473 Discontinued
0.7254 Intermediate Similarity NPD7075 Discontinued
0.7236 Intermediate Similarity NPD7472 Approved
0.723 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD3751 Discontinued
0.7186 Intermediate Similarity NPD7054 Approved
0.7165 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7164 Intermediate Similarity NPD6559 Discontinued
0.7143 Intermediate Similarity NPD8491 Approved
0.7143 Intermediate Similarity NPD6959 Discontinued
0.7117 Intermediate Similarity NPD8366 Approved
0.7117 Intermediate Similarity NPD7907 Approved
0.7114 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.7109 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7107 Intermediate Similarity NPD6232 Discontinued
0.7107 Intermediate Similarity NPD3787 Discontinued
0.71 Intermediate Similarity NPD5844 Phase 1
0.7098 Intermediate Similarity NPD7819 Suspended
0.7098 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7094 Intermediate Similarity NPD5035 Approved
0.7089 Intermediate Similarity NPD7497 Discontinued
0.7079 Intermediate Similarity NPD5031 Approved
0.7079 Intermediate Similarity NPD5029 Approved
0.7079 Intermediate Similarity NPD5027 Approved
0.7073 Intermediate Similarity NPD8434 Phase 2
0.7062 Intermediate Similarity NPD5402 Approved
0.705 Intermediate Similarity NPD7177 Discontinued
0.705 Intermediate Similarity NPD7228 Approved
0.705 Intermediate Similarity NPD7799 Discontinued
0.7044 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD5006 Approved
0.7042 Intermediate Similarity NPD5005 Approved
0.7037 Intermediate Similarity NPD7585 Approved
0.7035 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD6166 Phase 2
0.7031 Intermediate Similarity NPD4380 Phase 2
0.7014 Intermediate Similarity NPD4420 Approved
0.701 Intermediate Similarity NPD8455 Phase 2
0.6991 Remote Similarity NPD7584 Approved
0.6991 Remote Similarity NPD7583 Approved
0.6979 Remote Similarity NPD7458 Discontinued
0.6967 Remote Similarity NPD7282 Approved
0.6965 Remote Similarity NPD3818 Discontinued
0.6959 Remote Similarity NPD6844 Discontinued
0.6959 Remote Similarity NPD6801 Discontinued
0.6951 Remote Similarity NPD4111 Phase 1
0.6951 Remote Similarity NPD4665 Approved
0.6943 Remote Similarity NPD8067 Phase 3
0.6923 Remote Similarity NPD6836 Approved
0.6916 Remote Similarity NPD2493 Approved
0.6916 Remote Similarity NPD2494 Approved
0.6912 Remote Similarity NPD5039 Approved
0.6901 Remote Similarity NPD7565 Approved
0.6898 Remote Similarity NPD4582 Approved
0.6898 Remote Similarity NPD4583 Approved
0.6891 Remote Similarity NPD3226 Approved
0.6888 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6881 Remote Similarity NPD7893 Clinical (unspecified phase)
0.6878 Remote Similarity NPD6190 Approved
0.6872 Remote Similarity NPD4363 Phase 3
0.6872 Remote Similarity NPD4360 Phase 2
0.6869 Remote Similarity NPD4914 Approved
0.6866 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6866 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6857 Remote Similarity NPD5968 Phase 3
0.6852 Remote Similarity NPD4004 Approved
0.6852 Remote Similarity NPD4002 Approved
0.6837 Remote Similarity NPD3452 Approved
0.6837 Remote Similarity NPD3450 Approved
0.6834 Remote Similarity NPD4666 Phase 3
0.6834 Remote Similarity NPD5494 Approved
0.6829 Remote Similarity NPD7685 Pre-registration
0.6829 Remote Similarity NPD7240 Approved
0.6814 Remote Similarity NPD4956 Approved
0.6812 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6812 Remote Similarity NPD8469 Approved
0.681 Remote Similarity NPD3808 Clinical (unspecified phase)
0.6808 Remote Similarity NPD2973 Approved
0.6808 Remote Similarity NPD2975 Approved
0.6808 Remote Similarity NPD2974 Approved
0.6806 Remote Similarity NPD7390 Discontinued
0.6802 Remote Similarity NPD5353 Approved
0.6796 Remote Similarity NPD5032 Approved
0.6792 Remote Similarity NPD8153 Approved
0.6792 Remote Similarity NPD8152 Approved
0.6791 Remote Similarity NPD4580 Approved
0.6784 Remote Similarity NPD5709 Phase 3
0.6769 Remote Similarity NPD6599 Discontinued
0.6768 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6757 Remote Similarity NPD8462 Phase 1
0.6751 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6749 Remote Similarity NPD8492 Approved
0.6738 Remote Similarity NPD1509 Clinical (unspecified phase)
0.6735 Remote Similarity NPD7411 Suspended
0.6735 Remote Similarity NPD5889 Approved
0.6735 Remote Similarity NPD5890 Approved
0.6733 Remote Similarity NPD5242 Approved
0.6728 Remote Similarity NPD4387 Approved
0.6728 Remote Similarity NPD4386 Approved
0.6722 Remote Similarity NPD8367 Approved
0.6718 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6717 Remote Similarity NPD3817 Phase 2
0.6712 Remote Similarity NPD5676 Approved
0.6702 Remote Similarity NPD5406 Approved
0.6702 Remote Similarity NPD5405 Approved
0.6702 Remote Similarity NPD5408 Approved
0.6702 Remote Similarity NPD5404 Approved
0.6701 Remote Similarity NPD37 Approved
0.6701 Remote Similarity NPD5403 Approved
0.67 Remote Similarity NPD6234 Discontinued
0.6694 Remote Similarity NPD8461 Discontinued
0.6684 Remote Similarity NPD2532 Approved
0.6684 Remote Similarity NPD2533 Approved
0.6684 Remote Similarity NPD2534 Approved
0.6684 Remote Similarity NPD6585 Discontinued
0.6683 Remote Similarity NPD4965 Approved
0.6683 Remote Similarity NPD4966 Approved
0.6683 Remote Similarity NPD7768 Phase 2
0.6683 Remote Similarity NPD4967 Phase 2
0.6682 Remote Similarity NPD4361 Phase 2
0.6682 Remote Similarity NPD4362 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7266 Discontinued
0.6667 Remote Similarity NPD5033 Approved
0.6667 Remote Similarity NPD5544 Approved
0.6651 Remote Similarity NPD7283 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