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: NPC282398

*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
NPT2817 Individual Protein Inosine-5'-monophosphate dehydrogenase 2 Homo sapiens IC50 > 5000.0 nM PMID[460833]

☑ 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 NPC282398 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
0.9024 High Similarity NPC143603
0.8881 High Similarity NPC169433
0.8871 High Similarity NPC91958
0.8672 High Similarity NPC46358
0.8538 High Similarity NPC146373
0.8538 High Similarity NPC166424
0.8538 High Similarity NPC245244
0.8529 High Similarity NPC251722
0.8529 High Similarity NPC314102
0.8462 Intermediate Similarity NPC27740
0.8367 Intermediate Similarity NPC215584
0.8367 Intermediate Similarity NPC44773
0.8321 Intermediate Similarity NPC96102
0.8299 Intermediate Similarity NPC56765
0.8296 Intermediate Similarity NPC101165
0.8261 Intermediate Similarity NPC84911
0.8261 Intermediate Similarity NPC105127
0.8255 Intermediate Similarity NPC90723
0.8231 Intermediate Similarity NPC48564
0.8231 Intermediate Similarity NPC265605
0.8231 Intermediate Similarity NPC182570
0.8226 Intermediate Similarity NPC27802
0.8203 Intermediate Similarity NPC297486
0.8203 Intermediate Similarity NPC240136
0.8203 Intermediate Similarity NPC471402
0.8188 Intermediate Similarity NPC261195
0.8188 Intermediate Similarity NPC29886
0.8182 Intermediate Similarity NPC63545
0.8182 Intermediate Similarity NPC476322
0.8162 Intermediate Similarity NPC82295
0.8143 Intermediate Similarity NPC110126
0.8143 Intermediate Similarity NPC73767
0.8125 Intermediate Similarity NPC179787
0.8125 Intermediate Similarity NPC201380
0.8125 Intermediate Similarity NPC469811
0.8112 Intermediate Similarity NPC86288
0.8085 Intermediate Similarity NPC469779
0.8085 Intermediate Similarity NPC469768
0.8085 Intermediate Similarity NPC469767
0.8085 Intermediate Similarity NPC469780
0.8085 Intermediate Similarity NPC469783
0.8085 Intermediate Similarity NPC279081
0.8085 Intermediate Similarity NPC469761
0.8085 Intermediate Similarity NPC469784
0.8074 Intermediate Similarity NPC89490
0.8069 Intermediate Similarity NPC321911
0.8054 Intermediate Similarity NPC318065
0.8054 Intermediate Similarity NPC206819
0.8029 Intermediate Similarity NPC256893
0.8028 Intermediate Similarity NPC469766
0.8015 Intermediate Similarity NPC475090
0.8015 Intermediate Similarity NPC329896
0.8015 Intermediate Similarity NPC475105
0.7987 Intermediate Similarity NPC286427
0.7984 Intermediate Similarity NPC76540
0.7972 Intermediate Similarity NPC190296
0.797 Intermediate Similarity NPC290094
0.7959 Intermediate Similarity NPC470233
0.7958 Intermediate Similarity NPC230002
0.7933 Intermediate Similarity NPC41257
0.7931 Intermediate Similarity NPC143872
0.7931 Intermediate Similarity NPC288838
0.7905 Intermediate Similarity NPC325903
0.7895 Intermediate Similarity NPC329825
0.7887 Intermediate Similarity NPC32002
0.7887 Intermediate Similarity NPC316811
0.7887 Intermediate Similarity NPC315348
0.7883 Intermediate Similarity NPC476131
0.7879 Intermediate Similarity NPC215519
0.7872 Intermediate Similarity NPC150259
0.7862 Intermediate Similarity NPC314372
0.7862 Intermediate Similarity NPC159856
0.7857 Intermediate Similarity NPC198988
0.7846 Intermediate Similarity NPC148140
0.7826 Intermediate Similarity NPC69914
0.7812 Intermediate Similarity NPC235843
0.7801 Intermediate Similarity NPC325252
0.78 Intermediate Similarity NPC51054
0.7794 Intermediate Similarity NPC202957
0.7794 Intermediate Similarity NPC169625
0.7786 Intermediate Similarity NPC81561
0.7785 Intermediate Similarity NPC138842
0.7778 Intermediate Similarity NPC476454
0.777 Intermediate Similarity NPC53947
0.777 Intermediate Similarity NPC33421
0.7755 Intermediate Similarity NPC471957
0.7755 Intermediate Similarity NPC470111
0.7748 Intermediate Similarity NPC469897
0.7748 Intermediate Similarity NPC236711
0.7727 Intermediate Similarity NPC162689
0.7727 Intermediate Similarity NPC54102
0.7698 Intermediate Similarity NPC22079
0.7698 Intermediate Similarity NPC231655
0.7692 Intermediate Similarity NPC194411
0.7682 Intermediate Similarity NPC476464
0.7651 Intermediate Similarity NPC105818
0.7651 Intermediate Similarity NPC24678
0.7651 Intermediate Similarity NPC40070
0.7647 Intermediate Similarity NPC470204
0.7647 Intermediate Similarity NPC122718
0.7647 Intermediate Similarity NPC122141
0.7643 Intermediate Similarity NPC324611
0.7643 Intermediate Similarity NPC471322
0.7643 Intermediate Similarity NPC201634
0.7642 Intermediate Similarity NPC83987
0.7639 Intermediate Similarity NPC88097
0.7609 Intermediate Similarity NPC471313
0.7609 Intermediate Similarity NPC471311
0.76 Intermediate Similarity NPC470823
0.76 Intermediate Similarity NPC216713
0.7597 Intermediate Similarity NPC470203
0.7586 Intermediate Similarity NPC2949
0.7586 Intermediate Similarity NPC59084
0.755 Intermediate Similarity NPC73952
0.755 Intermediate Similarity NPC469765
0.755 Intermediate Similarity NPC469763
0.755 Intermediate Similarity NPC200214
0.755 Intermediate Similarity NPC469760
0.755 Intermediate Similarity NPC25008
0.755 Intermediate Similarity NPC259644
0.755 Intermediate Similarity NPC141926
0.755 Intermediate Similarity NPC469786
0.7548 Intermediate Similarity NPC317105
0.7547 Intermediate Similarity NPC275305
0.7547 Intermediate Similarity NPC37423
0.7536 Intermediate Similarity NPC250361
0.7534 Intermediate Similarity NPC63157
0.7534 Intermediate Similarity NPC473868
0.7518 Intermediate Similarity NPC179365
0.7516 Intermediate Similarity NPC216643
0.75 Intermediate Similarity NPC285731
0.75 Intermediate Similarity NPC125746
0.75 Intermediate Similarity NPC274229
0.75 Intermediate Similarity NPC75540
0.75 Intermediate Similarity NPC34844
0.75 Intermediate Similarity NPC211572
0.75 Intermediate Similarity NPC80597
0.75 Intermediate Similarity NPC70922
0.75 Intermediate Similarity NPC41174
0.75 Intermediate Similarity NPC212376
0.7484 Intermediate Similarity NPC225018
0.7468 Intermediate Similarity NPC135141
0.7468 Intermediate Similarity NPC92796
0.7466 Intermediate Similarity NPC115611
0.7453 Intermediate Similarity NPC68354
0.7451 Intermediate Similarity NPC469785
0.745 Intermediate Similarity NPC316069
0.7436 Intermediate Similarity NPC478184
0.7431 Intermediate Similarity NPC218268
0.7429 Intermediate Similarity NPC473762
0.7419 Intermediate Similarity NPC279918
0.7407 Intermediate Similarity NPC215795
0.7407 Intermediate Similarity NPC176199
0.7403 Intermediate Similarity NPC167635
0.7403 Intermediate Similarity NPC129721
0.7403 Intermediate Similarity NPC193740
0.7403 Intermediate Similarity NPC469762
0.74 Intermediate Similarity NPC21605
0.7397 Intermediate Similarity NPC104483
0.7397 Intermediate Similarity NPC312092
0.7383 Intermediate Similarity NPC204141
0.7383 Intermediate Similarity NPC470440
0.7379 Intermediate Similarity NPC65408
0.7376 Intermediate Similarity NPC473587
0.7372 Intermediate Similarity NPC282231
0.7368 Intermediate Similarity NPC84268
0.7365 Intermediate Similarity NPC20144
0.7358 Intermediate Similarity NPC97343
0.7355 Intermediate Similarity NPC80681
0.7355 Intermediate Similarity NPC477591
0.7355 Intermediate Similarity NPC293487
0.7325 Intermediate Similarity NPC265100
0.7324 Intermediate Similarity NPC475428
0.7312 Intermediate Similarity NPC82331
0.7308 Intermediate Similarity NPC131718
0.7286 Intermediate Similarity NPC476140
0.7278 Intermediate Similarity NPC17751
0.7278 Intermediate Similarity NPC280864
0.7273 Intermediate Similarity NPC475450
0.7267 Intermediate Similarity NPC467188
0.7244 Intermediate Similarity NPC230869
0.7239 Intermediate Similarity NPC237188
0.7234 Intermediate Similarity NPC306397
0.7233 Intermediate Similarity NPC54988
0.7233 Intermediate Similarity NPC474561
0.7233 Intermediate Similarity NPC49954
0.7222 Intermediate Similarity NPC473930
0.7222 Intermediate Similarity NPC293216
0.7219 Intermediate Similarity NPC95783
0.7215 Intermediate Similarity NPC311276
0.7215 Intermediate Similarity NPC478182
0.7209 Intermediate Similarity NPC434
0.7188 Intermediate Similarity NPC63751
0.7188 Intermediate Similarity NPC70949
0.7188 Intermediate Similarity NPC201700
0.7185 Intermediate Similarity NPC476566
0.7178 Intermediate Similarity NPC474958
0.7178 Intermediate Similarity NPC280852
0.7171 Intermediate Similarity NPC477134
0.7171 Intermediate Similarity NPC477974

  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 NPC282398 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 NPD992 Clinical (unspecified phase)
0.8837 High Similarity NPD991 Phase 2
0.8696 High Similarity NPD1918 Clinical (unspecified phase)
0.855 High Similarity NPD2118 Approved
0.855 High Similarity NPD2119 Approved
0.8472 Intermediate Similarity NPD976 Approved
0.8472 Intermediate Similarity NPD975 Approved
0.8472 Intermediate Similarity NPD977 Approved
0.8444 Intermediate Similarity NPD4028 Approved
0.8444 Intermediate Similarity NPD4029 Approved
0.8444 Intermediate Similarity NPD4030 Approved
0.8444 Intermediate Similarity NPD3944 Approved
0.8444 Intermediate Similarity NPD3942 Approved
0.8417 Intermediate Similarity NPD1722 Approved
0.8409 Intermediate Similarity NPD1598 Discontinued
0.8333 Intermediate Similarity NPD9583 Approved
0.8333 Intermediate Similarity NPD269 Clinical (unspecified phase)
0.8321 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.8321 Intermediate Similarity NPD9357 Approved
0.8288 Intermediate Similarity NPD2748 Clinical (unspecified phase)
0.8255 Intermediate Similarity NPD3583 Phase 2
0.8231 Intermediate Similarity NPD268 Approved
0.8231 Intermediate Similarity NPD270 Clinical (unspecified phase)
0.8231 Intermediate Similarity NPD271 Approved
0.8222 Intermediate Similarity NPD3475 Approved
0.8222 Intermediate Similarity NPD3476 Approved
0.8143 Intermediate Similarity NPD786 Approved
0.8133 Intermediate Similarity NPD3323 Discontinued
0.8099 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.8088 Intermediate Similarity NPD715 Phase 3
0.8069 Intermediate Similarity NPD3100 Discontinued
0.8062 Intermediate Similarity NPD9396 Approved
0.8062 Intermediate Similarity NPD9392 Approved
0.8 Intermediate Similarity NPD4547 Phase 3
0.7974 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.7929 Intermediate Similarity NPD1253 Approved
0.7929 Intermediate Similarity NPD1255 Approved
0.7929 Intermediate Similarity NPD1254 Approved
0.7929 Intermediate Similarity NPD1256 Approved
0.7905 Intermediate Similarity NPD3339 Approved
0.7905 Intermediate Similarity NPD2837 Discontinued
0.7891 Intermediate Similarity NPD2172 Phase 1
0.7887 Intermediate Similarity NPD2073 Approved
0.7887 Intermediate Similarity NPD2069 Approved
0.7887 Intermediate Similarity NPD2074 Approved
0.7887 Intermediate Similarity NPD768 Clinical (unspecified phase)
0.7887 Intermediate Similarity NPD2068 Approved
0.7887 Intermediate Similarity NPD2075 Approved
0.7887 Intermediate Similarity NPD2071 Approved
0.7887 Intermediate Similarity NPD2072 Approved
0.7887 Intermediate Similarity NPD2070 Approved
0.7883 Intermediate Similarity NPD947 Approved
0.7871 Intermediate Similarity NPD3610 Approved
0.7871 Intermediate Similarity NPD3609 Approved
0.7847 Intermediate Similarity NPD2006 Phase 2
0.7842 Intermediate Similarity NPD1993 Approved
0.7842 Intermediate Similarity NPD1994 Approved
0.7842 Intermediate Similarity NPD1995 Approved
0.7829 Intermediate Similarity NPD5315 Discontinued
0.7829 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.7823 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.7808 Intermediate Similarity NPD1683 Approved
0.777 Intermediate Similarity NPD803 Phase 1
0.7755 Intermediate Similarity NPD4703 Approved
0.7755 Intermediate Similarity NPD4702 Approved
0.7733 Intermediate Similarity NPD2165 Phase 1
0.7733 Intermediate Similarity NPD1328 Approved
0.7703 Intermediate Similarity NPD2430 Phase 2
0.7698 Intermediate Similarity NPD9098 Phase 3
0.7698 Intermediate Similarity NPD9099 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD9598 Discontinued
0.7682 Intermediate Similarity NPD3113 Approved
0.7682 Intermediate Similarity NPD2580 Discontinued
0.7682 Intermediate Similarity NPD3112 Approved
0.7682 Intermediate Similarity NPD3114 Approved
0.7682 Intermediate Similarity NPD3115 Approved
0.7674 Intermediate Similarity NPD4824 Approved
0.7674 Intermediate Similarity NPD4823 Approved
0.7673 Intermediate Similarity NPD4181 Approved
0.7671 Intermediate Similarity NPD5254 Discontinued
0.766 Intermediate Similarity NPD3385 Approved
0.7635 Intermediate Similarity NPD1661 Suspended
0.7632 Intermediate Similarity NPD1192 Clinical (unspecified phase)
0.7632 Intermediate Similarity NPD2865 Clinical (unspecified phase)
0.763 Intermediate Similarity NPD748 Clinical (unspecified phase)
0.7628 Intermediate Similarity NPD2640 Approved
0.7628 Intermediate Similarity NPD2641 Approved
0.7606 Intermediate Similarity NPD2142 Approved
0.7606 Intermediate Similarity NPD2141 Approved
0.7606 Intermediate Similarity NPD2140 Approved
0.7603 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.76 Intermediate Similarity NPD4641 Discontinued
0.7586 Intermediate Similarity NPD3943 Clinical (unspecified phase)
0.758 Intermediate Similarity NPD5436 Phase 1
0.7568 Intermediate Similarity NPD6148 Clinical (unspecified phase)
0.7566 Intermediate Similarity NPD2150 Discontinued
0.7552 Intermediate Similarity NPD792 Discontinued
0.755 Intermediate Similarity NPD2012 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD4128 Approved
0.7533 Intermediate Similarity NPD2462 Phase 3
0.7533 Intermediate Similarity NPD2465 Approved
0.7533 Intermediate Similarity NPD2466 Phase 3
0.7532 Intermediate Similarity NPD1404 Approved
0.7532 Intermediate Similarity NPD1403 Approved
0.7518 Intermediate Similarity NPD1251 Discontinued
0.7517 Intermediate Similarity NPD945 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD3654 Approved
0.75 Intermediate Similarity NPD4075 Phase 2
0.75 Intermediate Similarity NPD6554 Approved
0.75 Intermediate Similarity NPD45 Approved
0.75 Intermediate Similarity NPD1561 Phase 2
0.7483 Intermediate Similarity NPD4510 Discontinued
0.7467 Intermediate Similarity NPD1183 Approved
0.7465 Intermediate Similarity NPD1627 Clinical (unspecified phase)
0.7453 Intermediate Similarity NPD3505 Approved
0.7453 Intermediate Similarity NPD3506 Approved
0.7452 Intermediate Similarity NPD5611 Phase 2
0.745 Intermediate Similarity NPD7469 Discontinued
0.7448 Intermediate Similarity NPD2896 Discontinued
0.7434 Intermediate Similarity NPD1917 Discontinued
0.7432 Intermediate Similarity NPD3813 Approved
0.7407 Intermediate Similarity NPD4076 Approved
0.7407 Intermediate Similarity NPD4079 Approved
0.7405 Intermediate Similarity NPD4640 Approved
0.7405 Intermediate Similarity NPD4639 Approved
0.7405 Intermediate Similarity NPD4638 Approved
0.7403 Intermediate Similarity NPD2145 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD6497 Approved
0.7394 Intermediate Similarity NPD809 Discontinued
0.7391 Intermediate Similarity NPD6375 Clinical (unspecified phase)
0.7389 Intermediate Similarity NPD2720 Phase 1
0.7389 Intermediate Similarity NPD2719 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD1262 Discovery
0.7379 Intermediate Similarity NPD200 Phase 2
0.7379 Intermediate Similarity NPD201 Phase 2
0.7372 Intermediate Similarity NPD2385 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD5400 Approved
0.7355 Intermediate Similarity NPD1679 Approved
0.7342 Intermediate Similarity NPD2639 Approved
0.7342 Intermediate Similarity NPD2642 Approved
0.7338 Intermediate Similarity NPD473 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.731 Intermediate Similarity NPD490 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD1095 Clinical (unspecified phase)
0.7305 Intermediate Similarity NPD3486 Clinical (unspecified phase)
0.7301 Intermediate Similarity NPD2084 Discontinued
0.7296 Intermediate Similarity NPD2185 Clinical (unspecified phase)
0.7296 Intermediate Similarity NPD5862 Discovery
0.729 Intermediate Similarity NPD5300 Clinical (unspecified phase)
0.7289 Intermediate Similarity NPD4298 Clinical (unspecified phase)
0.7278 Intermediate Similarity NPD5744 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD9726 Discontinued
0.7261 Intermediate Similarity NPD4384 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD2481 Approved
0.7256 Intermediate Similarity NPD6277 Clinical (unspecified phase)
0.7256 Intermediate Similarity NPD2479 Phase 3
0.7255 Intermediate Similarity NPD3262 Approved
0.7254 Intermediate Similarity NPD9305 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD4024 Phase 3
0.7248 Intermediate Similarity NPD3717 Discontinued
0.7246 Intermediate Similarity NPD5787 Discontinued
0.7234 Intermediate Similarity NPD9080 Approved
0.7233 Intermediate Similarity NPD424 Approved
0.7233 Intermediate Similarity NPD425 Approved
0.7226 Intermediate Similarity NPD4811 Discontinued
0.7222 Intermediate Similarity NPD5065 Approved
0.7219 Intermediate Similarity NPD5145 Clinical (unspecified phase)
0.7205 Intermediate Similarity NPD3116 Approved
0.7205 Intermediate Similarity NPD3117 Approved
0.7197 Intermediate Similarity NPD6454 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5021 Discontinued
0.7188 Intermediate Similarity NPD1292 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD5069 Clinical (unspecified phase)
0.7188 Intermediate Similarity NPD2390 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD461 Approved
0.7179 Intermediate Similarity NPD2582 Approved
0.7179 Intermediate Similarity NPD2581 Approved
0.7178 Intermediate Similarity NPD3348 Phase 2
0.7171 Intermediate Similarity NPD1270 Approved
0.7161 Intermediate Similarity NPD2061 Approved
0.7152 Intermediate Similarity NPD8026 Phase 1
0.7152 Intermediate Similarity NPD6771 Discontinued
0.7134 Intermediate Similarity NPD6203 Clinical (unspecified phase)
0.7134 Intermediate Similarity NPD5255 Approved
0.7134 Intermediate Similarity NPD5418 Discontinued
0.7125 Intermediate Similarity NPD3929 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD1395 Clinical (unspecified phase)
0.7114 Intermediate Similarity NPD9599 Approved
0.7113 Intermediate Similarity NPD9284 Approved
0.7101 Intermediate Similarity NPD2310 Clinical (unspecified phase)
0.7101 Intermediate Similarity NPD3961 Discontinued
0.7099 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD3401 Clinical (unspecified phase)
0.7086 Intermediate Similarity NPD751 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD9207 Approved
0.7083 Intermediate Similarity NPD9206 Approved
0.7083 Intermediate Similarity NPD3771 Phase 3
0.7083 Intermediate Similarity NPD6610 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD5100 Phase 3
0.7059 Intermediate Similarity NPD2110 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