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: NPC41174

*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
NPT153 Individual Protein Androgen Receptor Homo sapiens Inhibition = 16.0 % PMID[485539]
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = 17.97 % PMID[485540]
NPT1444 Individual Protein PI3-kinase p110-alpha subunit Homo sapiens Inhibition < 25.0 % PMID[485542]
NPT6559 Protein Complex PI3-kinase p110-alpha/p85-alpha Homo sapiens Inhibition < 25.0 % PMID[485542]

☑ 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 NPC41174 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
0.95 High Similarity NPC250361
0.9426 High Similarity NPC473587
0.935 High Similarity NPC475428
0.935 High Similarity NPC22079
0.9344 High Similarity NPC473762
0.9274 High Similarity NPC475450
0.9274 High Similarity NPC179365
0.9055 High Similarity NPC198988
0.9048 High Similarity NPC473930
0.8984 High Similarity NPC29886
0.8984 High Similarity NPC261195
0.8984 High Similarity NPC325252
0.8968 High Similarity NPC82295
0.8915 High Similarity NPC84911
0.8837 High Similarity NPC218268
0.8837 High Similarity NPC96102
0.8824 High Similarity NPC148140
0.8779 High Similarity NPC110126
0.8779 High Similarity NPC73767
0.8769 High Similarity NPC105127
0.8769 High Similarity NPC125746
0.875 High Similarity NPC81561
0.8712 High Similarity NPC59084
0.8712 High Similarity NPC2949
0.8712 High Similarity NPC469779
0.8712 High Similarity NPC115611
0.8712 High Similarity NPC469767
0.8712 High Similarity NPC469780
0.8712 High Similarity NPC469761
0.8712 High Similarity NPC469768
0.8712 High Similarity NPC469783
0.8712 High Similarity NPC469784
0.8647 High Similarity NPC63157
0.8647 High Similarity NPC473868
0.8647 High Similarity NPC469766
0.8636 High Similarity NPC88097
0.8636 High Similarity NPC312092
0.8582 High Similarity NPC190296
0.8571 High Similarity NPC284635
0.8571 High Similarity NPC279081
0.8537 High Similarity NPC215519
0.8525 High Similarity NPC54102
0.8525 High Similarity NPC162689
0.8519 High Similarity NPC242556
0.8456 Intermediate Similarity NPC470440
0.8456 Intermediate Similarity NPC314372
0.8433 Intermediate Similarity NPC230002
0.8333 Intermediate Similarity NPC179787
0.8333 Intermediate Similarity NPC471957
0.8333 Intermediate Similarity NPC201380
0.8333 Intermediate Similarity NPC21605
0.8333 Intermediate Similarity NPC477134
0.8321 Intermediate Similarity NPC159856
0.8321 Intermediate Similarity NPC204141
0.8273 Intermediate Similarity NPC2272
0.8273 Intermediate Similarity NPC37548
0.8273 Intermediate Similarity NPC321911
0.8273 Intermediate Similarity NPC124005
0.8268 Intermediate Similarity NPC122718
0.8261 Intermediate Similarity NPC288838
0.8261 Intermediate Similarity NPC63545
0.8261 Intermediate Similarity NPC143872
0.8214 Intermediate Similarity NPC24678
0.8214 Intermediate Similarity NPC33421
0.8214 Intermediate Similarity NPC53947
0.8214 Intermediate Similarity NPC105818
0.8214 Intermediate Similarity NPC148592
0.8201 Intermediate Similarity NPC469811
0.8156 Intermediate Similarity NPC470823
0.814 Intermediate Similarity NPC476140
0.8129 Intermediate Similarity NPC316069
0.8099 Intermediate Similarity NPC259644
0.8099 Intermediate Similarity NPC469786
0.8099 Intermediate Similarity NPC469760
0.8099 Intermediate Similarity NPC469765
0.8099 Intermediate Similarity NPC25008
0.8099 Intermediate Similarity NPC200214
0.8099 Intermediate Similarity NPC141926
0.8099 Intermediate Similarity NPC469763
0.8099 Intermediate Similarity NPC73952
0.8047 Intermediate Similarity NPC46358
0.8042 Intermediate Similarity NPC212376
0.8042 Intermediate Similarity NPC38736
0.8042 Intermediate Similarity NPC75540
0.8042 Intermediate Similarity NPC471458
0.8042 Intermediate Similarity NPC34844
0.8042 Intermediate Similarity NPC470507
0.8042 Intermediate Similarity NPC80597
0.8042 Intermediate Similarity NPC211572
0.8042 Intermediate Similarity NPC70922
0.8028 Intermediate Similarity NPC216713
0.8014 Intermediate Similarity NPC187951
0.8 Intermediate Similarity NPC129042
0.7986 Intermediate Similarity NPC285469
0.7986 Intermediate Similarity NPC184476
0.7972 Intermediate Similarity NPC325903
0.7972 Intermediate Similarity NPC232798
0.7941 Intermediate Similarity NPC150259
0.7931 Intermediate Similarity NPC236711
0.7931 Intermediate Similarity NPC286427
0.7931 Intermediate Similarity NPC299594
0.7902 Intermediate Similarity NPC470233
0.7877 Intermediate Similarity NPC56765
0.7877 Intermediate Similarity NPC475990
0.7877 Intermediate Similarity NPC474791
0.7877 Intermediate Similarity NPC41257
0.7877 Intermediate Similarity NPC474880
0.7877 Intermediate Similarity NPC221786
0.7877 Intermediate Similarity NPC318065
0.7877 Intermediate Similarity NPC206819
0.7862 Intermediate Similarity NPC141353
0.7862 Intermediate Similarity NPC469785
0.7826 Intermediate Similarity NPC104483
0.7823 Intermediate Similarity NPC229173
0.7823 Intermediate Similarity NPC473320
0.7823 Intermediate Similarity NPC215584
0.7823 Intermediate Similarity NPC44773
0.7808 Intermediate Similarity NPC216643
0.7808 Intermediate Similarity NPC76982
0.7808 Intermediate Similarity NPC469762
0.777 Intermediate Similarity NPC282231
0.777 Intermediate Similarity NPC214106
0.777 Intermediate Similarity NPC238499
0.777 Intermediate Similarity NPC16667
0.7755 Intermediate Similarity NPC135141
0.7755 Intermediate Similarity NPC230869
0.7755 Intermediate Similarity NPC92796
0.7718 Intermediate Similarity NPC311276
0.7718 Intermediate Similarity NPC271734
0.7718 Intermediate Similarity NPC162799
0.7718 Intermediate Similarity NPC21174
0.7718 Intermediate Similarity NPC8104
0.7718 Intermediate Similarity NPC40779
0.7718 Intermediate Similarity NPC271797
0.7718 Intermediate Similarity NPC90723
0.7714 Intermediate Similarity NPC277157
0.771 Intermediate Similarity NPC27740
0.7703 Intermediate Similarity NPC279918
0.7703 Intermediate Similarity NPC470204
0.7703 Intermediate Similarity NPC122141
0.7703 Intermediate Similarity NPC131718
0.7692 Intermediate Similarity NPC213774
0.7692 Intermediate Similarity NPC114209
0.7671 Intermediate Similarity NPC476297
0.7671 Intermediate Similarity NPC207726
0.7671 Intermediate Similarity NPC476219
0.7667 Intermediate Similarity NPC115232
0.766 Intermediate Similarity NPC20144
0.7651 Intermediate Similarity NPC470203
0.7623 Intermediate Similarity NPC302790
0.7616 Intermediate Similarity NPC49954
0.7616 Intermediate Similarity NPC49217
0.7616 Intermediate Similarity NPC470509
0.7616 Intermediate Similarity NPC109447
0.7616 Intermediate Similarity NPC160105
0.7616 Intermediate Similarity NPC474561
0.76 Intermediate Similarity NPC247987
0.76 Intermediate Similarity NPC317105
0.76 Intermediate Similarity NPC149265
0.76 Intermediate Similarity NPC102423
0.7566 Intermediate Similarity NPC201700
0.7566 Intermediate Similarity NPC154293
0.7554 Intermediate Similarity NPC251722
0.7554 Intermediate Similarity NPC314102
0.7552 Intermediate Similarity NPC285731
0.755 Intermediate Similarity NPC280864
0.755 Intermediate Similarity NPC274229
0.755 Intermediate Similarity NPC17751
0.7517 Intermediate Similarity NPC67056
0.7516 Intermediate Similarity NPC474897
0.7516 Intermediate Similarity NPC194411
0.7516 Intermediate Similarity NPC280548
0.75 Intermediate Similarity NPC478186
0.75 Intermediate Similarity NPC54988
0.75 Intermediate Similarity NPC282398
0.75 Intermediate Similarity NPC476566
0.7483 Intermediate Similarity NPC472587
0.7483 Intermediate Similarity NPC161108
0.7481 Intermediate Similarity NPC48564
0.7481 Intermediate Similarity NPC182570
0.7481 Intermediate Similarity NPC265605
0.7468 Intermediate Similarity NPC6982
0.7468 Intermediate Similarity NPC470498
0.7468 Intermediate Similarity NPC82331
0.7451 Intermediate Similarity NPC317430
0.7451 Intermediate Similarity NPC78020
0.7451 Intermediate Similarity NPC63751
0.7448 Intermediate Similarity NPC470111
0.7434 Intermediate Similarity NPC42372
0.7419 Intermediate Similarity NPC161861
0.7419 Intermediate Similarity NPC314603
0.7419 Intermediate Similarity NPC34508
0.7419 Intermediate Similarity NPC472123
0.7419 Intermediate Similarity NPC313791
0.7419 Intermediate Similarity NPC97525
0.7403 Intermediate Similarity NPC97343
0.7403 Intermediate Similarity NPC471943
0.7385 Intermediate Similarity NPC91958
0.7376 Intermediate Similarity NPC169433
0.7372 Intermediate Similarity NPC329688

  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 NPC41174 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
0.8837 High Similarity NPD198 Clinical (unspecified phase)
0.8779 High Similarity NPD786 Approved
0.8769 High Similarity NPD1262 Discovery
0.8712 High Similarity NPD3943 Clinical (unspecified phase)
0.8519 High Similarity NPD5254 Discontinued
0.8507 High Similarity NPD1722 Approved
0.8372 Intermediate Similarity NPD3654 Approved
0.837 Intermediate Similarity NPD1592 Phase 3
0.8273 Intermediate Similarity NPD3100 Discontinued
0.8261 Intermediate Similarity NPD1528 Clinical (unspecified phase)
0.8231 Intermediate Similarity NPD947 Approved
0.8214 Intermediate Similarity NPD3835 Phase 3
0.8214 Intermediate Similarity NPD4462 Approved
0.8214 Intermediate Similarity NPD4463 Approved
0.8214 Intermediate Similarity NPD2172 Phase 1
0.8214 Intermediate Similarity NPD3833 Phase 3
0.8175 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.8143 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.812 Intermediate Similarity NPD3385 Approved
0.806 Intermediate Similarity NPD4880 Discontinued
0.8 Intermediate Similarity NPD1254 Approved
0.8 Intermediate Similarity NPD1256 Approved
0.8 Intermediate Similarity NPD1683 Approved
0.8 Intermediate Similarity NPD1253 Approved
0.8 Intermediate Similarity NPD1255 Approved
0.7972 Intermediate Similarity NPD2837 Discontinued
0.797 Intermediate Similarity NPD1251 Discontinued
0.7956 Intermediate Similarity NPD680 Discontinued
0.7941 Intermediate Similarity NPD6554 Approved
0.7941 Intermediate Similarity NPD45 Approved
0.7842 Intermediate Similarity NPD3834 Clinical (unspecified phase)
0.7829 Intermediate Similarity NPD1561 Phase 2
0.7823 Intermediate Similarity NPD1404 Approved
0.7823 Intermediate Similarity NPD1403 Approved
0.7718 Intermediate Similarity NPD3323 Discontinued
0.7669 Intermediate Similarity NPD992 Clinical (unspecified phase)
0.7669 Intermediate Similarity NPD991 Phase 2
0.7667 Intermediate Similarity NPD5744 Clinical (unspecified phase)
0.766 Intermediate Similarity NPD4047 Discontinued
0.766 Intermediate Similarity NPD2006 Phase 2
0.7651 Intermediate Similarity NPD972 Clinical (unspecified phase)
0.7651 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.7635 Intermediate Similarity NPD1554 Clinical (unspecified phase)
0.763 Intermediate Similarity NPD3475 Approved
0.763 Intermediate Similarity NPD3476 Approved
0.7619 Intermediate Similarity NPD2150 Discontinued
0.7616 Intermediate Similarity NPD2639 Approved
0.7616 Intermediate Similarity NPD2642 Approved
0.7566 Intermediate Similarity NPD2640 Approved
0.7566 Intermediate Similarity NPD2641 Approved
0.7566 Intermediate Similarity NPD2185 Clinical (unspecified phase)
0.7516 Intermediate Similarity NPD1325 Approved
0.7516 Intermediate Similarity NPD1326 Approved
0.7516 Intermediate Similarity NPD4184 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD473 Clinical (unspecified phase)
0.7481 Intermediate Similarity NPD271 Approved
0.7481 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.7481 Intermediate Similarity NPD268 Approved
0.7468 Intermediate Similarity NPD3610 Approved
0.7468 Intermediate Similarity NPD3609 Approved
0.7463 Intermediate Similarity NPD9583 Approved
0.7459 Intermediate Similarity NPD990 Approved
0.7459 Intermediate Similarity NPD993 Approved
0.7451 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD4547 Phase 3
0.7444 Intermediate Similarity NPD9357 Approved
0.7419 Intermediate Similarity NPD4112 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD2118 Approved
0.7407 Intermediate Similarity NPD2119 Approved
0.7397 Intermediate Similarity NPD2430 Phase 2
0.7386 Intermediate Similarity NPD1248 Discontinued
0.7372 Intermediate Similarity NPD4128 Approved
0.7368 Intermediate Similarity NPD5138 Approved
0.7368 Intermediate Similarity NPD5140 Approved
0.7333 Intermediate Similarity NPD2865 Clinical (unspecified phase)
0.7325 Intermediate Similarity NPD749 Clinical (unspecified phase)
0.7325 Intermediate Similarity NPD4075 Phase 2
0.7315 Intermediate Similarity NPD1597 Phase 1
0.7315 Intermediate Similarity NPD2165 Phase 1
0.7308 Intermediate Similarity NPD9396 Approved
0.7308 Intermediate Similarity NPD9392 Approved
0.7293 Intermediate Similarity NPD5787 Discontinued
0.7287 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD2144 Approved
0.7278 Intermediate Similarity NPD4181 Approved
0.7278 Intermediate Similarity NPD3506 Approved
0.7278 Intermediate Similarity NPD3505 Approved
0.7267 Intermediate Similarity NPD3112 Approved
0.7267 Intermediate Similarity NPD2580 Discontinued
0.7267 Intermediate Similarity NPD3115 Approved
0.7267 Intermediate Similarity NPD3114 Approved
0.7267 Intermediate Similarity NPD3113 Approved
0.7261 Intermediate Similarity NPD5065 Approved
0.7261 Intermediate Similarity NPD482 Approved
0.7246 Intermediate Similarity NPD715 Phase 3
0.7244 Intermediate Similarity NPD6827 Clinical (unspecified phase)
0.7244 Intermediate Similarity NPD6828 Phase 2
0.7241 Intermediate Similarity NPD4509 Discontinued
0.7241 Intermediate Similarity NPD3401 Clinical (unspecified phase)
0.7233 Intermediate Similarity NPD4079 Approved
0.7233 Intermediate Similarity NPD4076 Approved
0.7226 Intermediate Similarity NPD2844 Phase 3
0.7226 Intermediate Similarity NPD5021 Discontinued
0.7219 Intermediate Similarity NPD1192 Clinical (unspecified phase)
0.7214 Intermediate Similarity NPD4029 Approved
0.7214 Intermediate Similarity NPD4030 Approved
0.7214 Intermediate Similarity NPD4028 Approved
0.7188 Intermediate Similarity NPD8464 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD6595 Phase 3
0.7172 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD5538 Clinical (unspecified phase)
0.7153 Intermediate Similarity NPD1598 Discontinued
0.7143 Intermediate Similarity NPD1707 Approved
0.7143 Intermediate Similarity NPD3038 Discontinued
0.7143 Intermediate Similarity NPD1708 Approved
0.7143 Intermediate Similarity NPD4811 Discontinued
0.7115 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.7105 Intermediate Similarity NPD4326 Phase 2
0.7103 Intermediate Similarity NPD5020 Approved
0.7099 Intermediate Similarity NPD3319 Phase 1
0.7099 Intermediate Similarity NPD1332 Clinical (unspecified phase)
0.7099 Intermediate Similarity NPD3318 Approved
0.7099 Intermediate Similarity NPD5106 Approved
0.7099 Intermediate Similarity NPD3320 Approved
0.7099 Intermediate Similarity NPD5105 Approved
0.7097 Intermediate Similarity NPD1313 Approved
0.7097 Intermediate Similarity NPD509 Phase 3
0.7092 Intermediate Similarity NPD3944 Approved
0.7092 Intermediate Similarity NPD3942 Approved
0.7081 Intermediate Similarity NPD5473 Discontinued
0.7081 Intermediate Similarity NPD6277 Clinical (unspecified phase)
0.7081 Intermediate Similarity NPD702 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD2385 Clinical (unspecified phase)
0.7071 Intermediate Similarity NPD803 Phase 1
0.7055 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD1895 Discontinued
0.7025 Intermediate Similarity NPD1567 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD8386 Phase 2
0.7012 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD1918 Clinical (unspecified phase)
0.6994 Remote Similarity NPD2092 Phase 2
0.6994 Remote Similarity NPD2095 Phase 2
0.6994 Remote Similarity NPD2094 Phase 2
0.6994 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6993 Remote Similarity NPD2330 Approved
0.6981 Remote Similarity NPD750 Phase 2
0.698 Remote Similarity NPD1661 Suspended
0.6975 Remote Similarity NPD5962 Phase 2
0.6974 Remote Similarity NPD977 Approved
0.6974 Remote Similarity NPD975 Approved
0.6974 Remote Similarity NPD976 Approved
0.6974 Remote Similarity NPD6285 Phase 2
0.697 Remote Similarity NPD7480 Approved
0.697 Remote Similarity NPD4426 Clinical (unspecified phase)
0.697 Remote Similarity NPD6217 Discontinued
0.697 Remote Similarity NPD7481 Approved
0.6968 Remote Similarity NPD5315 Discontinued
0.6966 Remote Similarity NPD768 Clinical (unspecified phase)
0.6962 Remote Similarity NPD5436 Phase 1
0.6954 Remote Similarity NPD6476 Clinical (unspecified phase)
0.6954 Remote Similarity NPD6158 Phase 2
0.6954 Remote Similarity NPD2882 Phase 1
0.6951 Remote Similarity NPD2096 Phase 2
0.6951 Remote Similarity NPD2091 Phase 2
0.6943 Remote Similarity NPD2392 Clinical (unspecified phase)
0.6939 Remote Similarity NPD9724 Phase 1
0.6934 Remote Similarity NPD9253 Clinical (unspecified phase)
0.6929 Remote Similarity NPD9098 Phase 3
0.6929 Remote Similarity NPD9099 Clinical (unspecified phase)
0.6929 Remote Similarity NPD6451 Discontinued
0.6928 Remote Similarity NPD8431 Approved
0.6928 Remote Similarity NPD3486 Clinical (unspecified phase)
0.6928 Remote Similarity NPD2927 Phase 3
0.6928 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6928 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6928 Remote Similarity NPD3961 Discontinued
0.6912 Remote Similarity NPD748 Clinical (unspecified phase)
0.6897 Remote Similarity NPD2323 Clinical (unspecified phase)
0.6886 Remote Similarity NPD8110 Clinical (unspecified phase)
0.6886 Remote Similarity NPD1534 Approved
0.6883 Remote Similarity NPD1648 Phase 1
0.6883 Remote Similarity NPD1647 Phase 1
0.6879 Remote Similarity NPD1002 Clinical (unspecified phase)
0.6879 Remote Similarity NPD4550 Clinical (unspecified phase)
0.6879 Remote Similarity NPD2915 Discontinued
0.6849 Remote Similarity NPD2069 Approved
0.6849 Remote Similarity NPD2070 Approved
0.6849 Remote Similarity NPD2071 Approved
0.6849 Remote Similarity NPD2068 Approved
0.6849 Remote Similarity NPD2075 Approved
0.6849 Remote Similarity NPD2074 Approved
0.6849 Remote Similarity NPD2072 Approved
0.6849 Remote Similarity NPD2073 Approved
0.6845 Remote Similarity NPD4499 Approved
0.6839 Remote Similarity NPD2308 Clinical (unspecified phase)
0.6838 Remote Similarity NPD9598 Discontinued
0.6829 Remote Similarity NPD4649 Clinical (unspecified phase)
0.6828 Remote Similarity NPD544 Clinical (unspecified phase)
0.6826 Remote Similarity NPD2310 Clinical (unspecified phase)

  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