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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: NPC91958

*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
NPT1078 Individual Protein Indoleamine 2,3-dioxygenase Homo sapiens IC50 = 161000.0 nM PMID[524195]
NPT139 Cell Line HT-29 Homo sapiens IC50 > 400000.0 nM PMID[524196]
NPT83 Cell Line MCF7 Homo sapiens IC50 > 400000.0 nM PMID[524196]
NPT71 Cell Line HEK293 Homo sapiens IC50 = 321000.0 nM PMID[524196]
NPT139 Cell Line HT-29 Homo sapiens Activity = 56.0 % PMID[524196]
NPT139 Cell Line HT-29 Homo sapiens Activity = 35.0 % PMID[524196]
NPT139 Cell Line HT-29 Homo sapiens Activity = 34.0 % PMID[524196]
NPT139 Cell Line HT-29 Homo sapiens Activity = 60.0 % PMID[524196]
NPT139 Cell Line HT-29 Homo sapiens Activity = 42.0 % PMID[524196]
NPT2 Others Unspecified Ratio IC50 < 1.0 n.a. PMID[524196]

☑ 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 NPC91958 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
0.9646 High Similarity NPC143603
0.9217 High Similarity NPC297486
0.9217 High Similarity NPC240136
0.9217 High Similarity NPC471402
0.9107 High Similarity NPC27802
0.9076 High Similarity NPC46358
0.8871 High Similarity NPC282398
0.8843 High Similarity NPC476322
0.8839 High Similarity NPC76540
0.88 High Similarity NPC101165
0.877 High Similarity NPC146373
0.877 High Similarity NPC166424
0.877 High Similarity NPC245244
0.876 High Similarity NPC290094
0.875 High Similarity NPC48564
0.875 High Similarity NPC265605
0.875 High Similarity NPC182570
0.8678 High Similarity NPC329825
0.8651 High Similarity NPC256893
0.8605 High Similarity NPC314102
0.8605 High Similarity NPC251722
0.8571 High Similarity NPC69914
0.8548 High Similarity NPC202957
0.8548 High Similarity NPC169625
0.8538 High Similarity NPC169433
0.8537 High Similarity NPC27740
0.8492 Intermediate Similarity NPC476131
0.8468 Intermediate Similarity NPC83987
0.8462 Intermediate Similarity NPC235843
0.8413 Intermediate Similarity NPC89490
0.8346 Intermediate Similarity NPC475090
0.8346 Intermediate Similarity NPC329896
0.8346 Intermediate Similarity NPC475105
0.8333 Intermediate Similarity NPC316811
0.8333 Intermediate Similarity NPC148140
0.8333 Intermediate Similarity NPC315348
0.8333 Intermediate Similarity NPC32002
0.8264 Intermediate Similarity NPC81561
0.8244 Intermediate Similarity NPC96102
0.8244 Intermediate Similarity NPC261195
0.8244 Intermediate Similarity NPC29886
0.8197 Intermediate Similarity NPC162689
0.8197 Intermediate Similarity NPC54102
0.819 Intermediate Similarity NPC231655
0.8189 Intermediate Similarity NPC471311
0.8189 Intermediate Similarity NPC471313
0.8182 Intermediate Similarity NPC105127
0.8182 Intermediate Similarity NPC150259
0.8182 Intermediate Similarity NPC84911
0.8162 Intermediate Similarity NPC86288
0.8102 Intermediate Similarity NPC63545
0.8077 Intermediate Similarity NPC324611
0.8077 Intermediate Similarity NPC82295
0.8065 Intermediate Similarity NPC215519
0.806 Intermediate Similarity NPC110126
0.806 Intermediate Similarity NPC73767
0.8043 Intermediate Similarity NPC469811
0.8043 Intermediate Similarity NPC179787
0.8043 Intermediate Similarity NPC201380
0.8043 Intermediate Similarity NPC470111
0.8 Intermediate Similarity NPC279081
0.8 Intermediate Similarity NPC469784
0.8 Intermediate Similarity NPC469783
0.8 Intermediate Similarity NPC469768
0.8 Intermediate Similarity NPC469767
0.8 Intermediate Similarity NPC469779
0.8 Intermediate Similarity NPC469761
0.8 Intermediate Similarity NPC469780
0.7986 Intermediate Similarity NPC321911
0.7941 Intermediate Similarity NPC469766
0.7939 Intermediate Similarity NPC471322
0.7929 Intermediate Similarity NPC40070
0.7883 Intermediate Similarity NPC190296
0.7872 Intermediate Similarity NPC470233
0.7868 Intermediate Similarity NPC230002
0.7842 Intermediate Similarity NPC288838
0.7842 Intermediate Similarity NPC143872
0.7817 Intermediate Similarity NPC325903
0.7817 Intermediate Similarity NPC138842
0.7812 Intermediate Similarity NPC122718
0.781 Intermediate Similarity NPC476454
0.7786 Intermediate Similarity NPC477974
0.7778 Intermediate Similarity NPC65408
0.777 Intermediate Similarity NPC314372
0.777 Intermediate Similarity NPC285731
0.777 Intermediate Similarity NPC159856
0.7761 Intermediate Similarity NPC198988
0.7742 Intermediate Similarity NPC476566
0.7727 Intermediate Similarity NPC315320
0.7704 Intermediate Similarity NPC325252
0.7676 Intermediate Similarity NPC53947
0.7664 Intermediate Similarity NPC104483
0.766 Intermediate Similarity NPC471957
0.7655 Intermediate Similarity NPC236711
0.7655 Intermediate Similarity NPC129721
0.7647 Intermediate Similarity NPC471312
0.7642 Intermediate Similarity NPC473901
0.7634 Intermediate Similarity NPC212125
0.7626 Intermediate Similarity NPC20144
0.7603 Intermediate Similarity NPC80681
0.7603 Intermediate Similarity NPC293487
0.7603 Intermediate Similarity NPC477591
0.7603 Intermediate Similarity NPC56765
0.7594 Intermediate Similarity NPC22079
0.7557 Intermediate Similarity NPC476140
0.7557 Intermediate Similarity NPC250361
0.7552 Intermediate Similarity NPC24678
0.7552 Intermediate Similarity NPC105818
0.7551 Intermediate Similarity NPC470204
0.7551 Intermediate Similarity NPC215584
0.7551 Intermediate Similarity NPC122141
0.7551 Intermediate Similarity NPC44773
0.7536 Intermediate Similarity NPC88097
0.7534 Intermediate Similarity NPC469897
0.752 Intermediate Similarity NPC84268
0.75 Intermediate Similarity NPC477977
0.75 Intermediate Similarity NPC225018
0.75 Intermediate Similarity NPC470203
0.75 Intermediate Similarity NPC306397
0.75 Intermediate Similarity NPC165370
0.75 Intermediate Similarity NPC470823
0.75 Intermediate Similarity NPC216713
0.75 Intermediate Similarity NPC213774
0.7482 Intermediate Similarity NPC2949
0.7482 Intermediate Similarity NPC59084
0.7481 Intermediate Similarity NPC322488
0.7466 Intermediate Similarity NPC51054
0.7466 Intermediate Similarity NPC476464
0.745 Intermediate Similarity NPC90723
0.745 Intermediate Similarity NPC478182
0.745 Intermediate Similarity NPC97367
0.745 Intermediate Similarity NPC317105
0.745 Intermediate Similarity NPC478184
0.745 Intermediate Similarity NPC265100
0.7448 Intermediate Similarity NPC469765
0.7448 Intermediate Similarity NPC200214
0.7448 Intermediate Similarity NPC141926
0.7448 Intermediate Similarity NPC25008
0.7448 Intermediate Similarity NPC259644
0.7448 Intermediate Similarity NPC73952
0.7448 Intermediate Similarity NPC469763
0.7448 Intermediate Similarity NPC469760
0.7448 Intermediate Similarity NPC469786
0.7444 Intermediate Similarity NPC473762
0.7444 Intermediate Similarity NPC471589
0.7429 Intermediate Similarity NPC473868
0.7429 Intermediate Similarity NPC63157
0.7424 Intermediate Similarity NPC135488
0.7415 Intermediate Similarity NPC216643
0.7415 Intermediate Similarity NPC286427
0.74 Intermediate Similarity NPC274229
0.7397 Intermediate Similarity NPC212376
0.7397 Intermediate Similarity NPC34844
0.7397 Intermediate Similarity NPC70922
0.7397 Intermediate Similarity NPC80597
0.7397 Intermediate Similarity NPC211572
0.7397 Intermediate Similarity NPC75540
0.7388 Intermediate Similarity NPC473587
0.7385 Intermediate Similarity NPC41174
0.7383 Intermediate Similarity NPC478185
0.7365 Intermediate Similarity NPC318065
0.7365 Intermediate Similarity NPC41257
0.7365 Intermediate Similarity NPC92796
0.7365 Intermediate Similarity NPC206819
0.7365 Intermediate Similarity NPC135141
0.7357 Intermediate Similarity NPC115611
0.7351 Intermediate Similarity NPC56233
0.7351 Intermediate Similarity NPC478183
0.7347 Intermediate Similarity NPC469785
0.7343 Intermediate Similarity NPC316069
0.7333 Intermediate Similarity NPC475428
0.7324 Intermediate Similarity NPC471323
0.7319 Intermediate Similarity NPC29702
0.7319 Intermediate Similarity NPC218268
0.7315 Intermediate Similarity NPC279918
0.7297 Intermediate Similarity NPC469762
0.7287 Intermediate Similarity NPC11863
0.7279 Intermediate Similarity NPC179365
0.7279 Intermediate Similarity NPC475450
0.7273 Intermediate Similarity NPC204141
0.7273 Intermediate Similarity NPC467188
0.7273 Intermediate Similarity NPC470440
0.7267 Intermediate Similarity NPC471177
0.7267 Intermediate Similarity NPC124542
0.7267 Intermediate Similarity NPC59779
0.7267 Intermediate Similarity NPC282231
0.7266 Intermediate Similarity NPC125746
0.7255 Intermediate Similarity NPC91895
0.7255 Intermediate Similarity NPC97343
0.7255 Intermediate Similarity NPC32534
0.7252 Intermediate Similarity NPC56856
0.7248 Intermediate Similarity NPC230869
0.7239 Intermediate Similarity NPC278451
0.7226 Intermediate Similarity NPC473930
0.7226 Intermediate Similarity NPC330326
0.7219 Intermediate Similarity NPC473057
0.7208 Intermediate Similarity NPC82331
0.7208 Intermediate Similarity NPC201634
0.72 Intermediate Similarity NPC131718
0.719 Intermediate Similarity NPC70949

  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 NPC91958 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
0.9091 High Similarity NPD2119 Approved
0.9091 High Similarity NPD2118 Approved
0.8934 High Similarity NPD991 Phase 2
0.8934 High Similarity NPD992 Clinical (unspecified phase)
0.878 High Similarity NPD1598 Discontinued
0.875 High Similarity NPD270 Clinical (unspecified phase)
0.875 High Similarity NPD268 Approved
0.875 High Similarity NPD271 Approved
0.872 High Similarity NPD3475 Approved
0.872 High Similarity NPD3476 Approved
0.8661 High Similarity NPD3942 Approved
0.8661 High Similarity NPD4029 Approved
0.8661 High Similarity NPD3944 Approved
0.8661 High Similarity NPD4028 Approved
0.8661 High Similarity NPD4030 Approved
0.8583 High Similarity NPD1993 Approved
0.8583 High Similarity NPD1995 Approved
0.8583 High Similarity NPD1994 Approved
0.8559 High Similarity NPD269 Clinical (unspecified phase)
0.8548 High Similarity NPD9583 Approved
0.8462 Intermediate Similarity NPD4824 Approved
0.8462 Intermediate Similarity NPD4823 Approved
0.8425 Intermediate Similarity NPD715 Phase 3
0.8387 Intermediate Similarity NPD9357 Approved
0.8346 Intermediate Similarity NPD1722 Approved
0.8333 Intermediate Similarity NPD2069 Approved
0.8333 Intermediate Similarity NPD2071 Approved
0.8333 Intermediate Similarity NPD2073 Approved
0.8333 Intermediate Similarity NPD2070 Approved
0.8333 Intermediate Similarity NPD2074 Approved
0.8333 Intermediate Similarity NPD2072 Approved
0.8333 Intermediate Similarity NPD2068 Approved
0.8333 Intermediate Similarity NPD2075 Approved
0.8295 Intermediate Similarity NPD1627 Clinical (unspecified phase)
0.8258 Intermediate Similarity NPD2896 Discontinued
0.8244 Intermediate Similarity NPD792 Discontinued
0.8244 Intermediate Similarity NPD198 Clinical (unspecified phase)
0.8226 Intermediate Similarity NPD748 Clinical (unspecified phase)
0.819 Intermediate Similarity NPD9099 Clinical (unspecified phase)
0.819 Intermediate Similarity NPD9098 Phase 3
0.8168 Intermediate Similarity NPD2141 Approved
0.8168 Intermediate Similarity NPD2140 Approved
0.8168 Intermediate Similarity NPD2142 Approved
0.8148 Intermediate Similarity NPD4510 Discontinued
0.8148 Intermediate Similarity NPD2007 Clinical (unspecified phase)
0.8088 Intermediate Similarity NPD1918 Clinical (unspecified phase)
0.806 Intermediate Similarity NPD768 Clinical (unspecified phase)
0.806 Intermediate Similarity NPD786 Approved
0.8043 Intermediate Similarity NPD4547 Phase 3
0.8015 Intermediate Similarity NPD2006 Phase 2
0.7986 Intermediate Similarity NPD2430 Phase 2
0.7967 Intermediate Similarity NPD9392 Approved
0.7967 Intermediate Similarity NPD9396 Approved
0.7956 Intermediate Similarity NPD3813 Approved
0.7955 Intermediate Similarity NPD3385 Approved
0.7914 Intermediate Similarity NPD4702 Approved
0.7914 Intermediate Similarity NPD4703 Approved
0.7872 Intermediate Similarity NPD3262 Approved
0.7842 Intermediate Similarity NPD7469 Discontinued
0.7842 Intermediate Similarity NPD6148 Clinical (unspecified phase)
0.7817 Intermediate Similarity NPD2837 Discontinued
0.7801 Intermediate Similarity NPD2466 Phase 3
0.7801 Intermediate Similarity NPD2462 Phase 3
0.7801 Intermediate Similarity NPD2465 Approved
0.7786 Intermediate Similarity NPD1270 Approved
0.7786 Intermediate Similarity NPD1661 Suspended
0.7786 Intermediate Similarity NPD3654 Approved
0.7778 Intermediate Similarity NPD201 Phase 2
0.7778 Intermediate Similarity NPD200 Phase 2
0.7746 Intermediate Similarity NPD4641 Discontinued
0.773 Intermediate Similarity NPD1183 Approved
0.773 Intermediate Similarity NPD3100 Discontinued
0.773 Intermediate Similarity NPD4374 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD9207 Approved
0.7727 Intermediate Similarity NPD9206 Approved
0.7692 Intermediate Similarity NPD3339 Approved
0.7664 Intermediate Similarity NPD945 Clinical (unspecified phase)
0.7655 Intermediate Similarity NPD1192 Clinical (unspecified phase)
0.7639 Intermediate Similarity NPD977 Approved
0.7639 Intermediate Similarity NPD976 Approved
0.7639 Intermediate Similarity NPD1328 Approved
0.7639 Intermediate Similarity NPD975 Approved
0.7634 Intermediate Similarity NPD9284 Approved
0.7586 Intermediate Similarity NPD2748 Clinical (unspecified phase)
0.7574 Intermediate Similarity NPD1254 Approved
0.7574 Intermediate Similarity NPD1253 Approved
0.7574 Intermediate Similarity NPD1255 Approved
0.7574 Intermediate Similarity NPD1256 Approved
0.7571 Intermediate Similarity NPD751 Clinical (unspecified phase)
0.7569 Intermediate Similarity NPD2012 Clinical (unspecified phase)
0.7552 Intermediate Similarity NPD2172 Phase 1
0.7537 Intermediate Similarity NPD803 Phase 1
0.7537 Intermediate Similarity NPD9726 Discontinued
0.7535 Intermediate Similarity NPD2110 Approved
0.7534 Intermediate Similarity NPD5541 Clinical (unspecified phase)
0.7534 Intermediate Similarity NPD2582 Approved
0.7534 Intermediate Similarity NPD2581 Approved
0.7534 Intermediate Similarity NPD6497 Approved
0.752 Intermediate Similarity NPD60 Approved
0.7519 Intermediate Similarity NPD947 Approved
0.7517 Intermediate Similarity NPD2809 Approved
0.7517 Intermediate Similarity NPD2165 Phase 1
0.75 Intermediate Similarity NPD4637 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9080 Approved
0.75 Intermediate Similarity NPD5315 Discontinued
0.75 Intermediate Similarity NPD1853 Clinical (unspecified phase)
0.7483 Intermediate Similarity NPD5255 Approved
0.7466 Intermediate Similarity NPD3114 Approved
0.7466 Intermediate Similarity NPD3115 Approved
0.7466 Intermediate Similarity NPD3113 Approved
0.7466 Intermediate Similarity NPD6026 Approved
0.7466 Intermediate Similarity NPD3112 Approved
0.745 Intermediate Similarity NPD3323 Discontinued
0.7444 Intermediate Similarity NPD1095 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD9598 Discontinued
0.7432 Intermediate Similarity NPD2511 Approved
0.7432 Intermediate Similarity NPD6454 Clinical (unspecified phase)
0.7415 Intermediate Similarity NPD2865 Clinical (unspecified phase)
0.7407 Intermediate Similarity NPD1251 Discontinued
0.7402 Intermediate Similarity NPD8840 Approved
0.74 Intermediate Similarity NPD2719 Clinical (unspecified phase)
0.74 Intermediate Similarity NPD2720 Phase 1
0.7391 Intermediate Similarity NPD6554 Approved
0.7391 Intermediate Similarity NPD45 Approved
0.7385 Intermediate Similarity NPD1561 Phase 2
0.7383 Intermediate Similarity NPD4384 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD2385 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD5965 Clinical (unspecified phase)
0.7376 Intermediate Similarity NPD3717 Discontinued
0.7372 Intermediate Similarity NPD272 Approved
0.7365 Intermediate Similarity NPD5418 Discontinued
0.7357 Intermediate Similarity NPD1649 Discontinued
0.7347 Intermediate Similarity NPD2580 Discontinued
0.7343 Intermediate Similarity NPD1683 Approved
0.7338 Intermediate Similarity NPD1380 Discovery
0.7333 Intermediate Similarity NPD3583 Phase 2
0.7329 Intermediate Similarity NPD1917 Discontinued
0.7324 Intermediate Similarity NPD3401 Clinical (unspecified phase)
0.7319 Intermediate Similarity NPD206 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD2640 Approved
0.7303 Intermediate Similarity NPD5862 Discovery
0.7303 Intermediate Similarity NPD4779 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD2641 Approved
0.7297 Intermediate Similarity NPD2145 Clinical (unspecified phase)
0.7285 Intermediate Similarity NPD2780 Approved
0.7285 Intermediate Similarity NPD2782 Approved
0.7279 Intermediate Similarity NPD2061 Approved
0.7267 Intermediate Similarity NPD6771 Discontinued
0.7267 Intermediate Similarity NPD5400 Approved
0.7266 Intermediate Similarity NPD9506 Approved
0.726 Intermediate Similarity NPD9706 Clinical (unspecified phase)
0.7255 Intermediate Similarity NPD5436 Phase 1
0.7237 Intermediate Similarity NPD5636 Discontinued
0.7237 Intermediate Similarity NPD3929 Clinical (unspecified phase)
0.7237 Intermediate Similarity NPD6446 Discontinued
0.7234 Intermediate Similarity NPD1395 Clinical (unspecified phase)
0.7234 Intermediate Similarity NPD3943 Clinical (unspecified phase)
0.7226 Intermediate Similarity NPD9100 Approved
0.7219 Intermediate Similarity NPD6635 Approved
0.7214 Intermediate Similarity NPD203 Clinical (unspecified phase)
0.7208 Intermediate Similarity NPD3609 Approved
0.7208 Intermediate Similarity NPD3610 Approved
0.7203 Intermediate Similarity NPD4509 Discontinued
0.7203 Intermediate Similarity NPD1988 Phase 1
0.7203 Intermediate Similarity NPD5671 Approved
0.72 Intermediate Similarity NPD1404 Approved
0.72 Intermediate Similarity NPD112 Approved
0.72 Intermediate Similarity NPD9705 Discontinued
0.72 Intermediate Similarity NPD1403 Approved
0.719 Intermediate Similarity NPD7287 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD2390 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD2781 Approved
0.719 Intermediate Similarity NPD2333 Discontinued
0.7183 Intermediate Similarity NPD1383 Phase 3
0.7183 Intermediate Similarity NPD5020 Approved
0.7183 Intermediate Similarity NPD1382 Phase 2
0.7172 Intermediate Similarity NPD2089 Clinical (unspecified phase)
0.7171 Intermediate Similarity NPD925 Approved
0.7171 Intermediate Similarity NPD926 Approved
0.7153 Intermediate Similarity NPD809 Discontinued
0.7152 Intermediate Similarity NPD8026 Phase 1
0.7143 Intermediate Similarity NPD4973 Approved
0.7133 Intermediate Similarity NPD1427 Clinical (unspecified phase)
0.7133 Intermediate Similarity NPD1679 Approved
0.7133 Intermediate Similarity NPD3433 Clinical (unspecified phase)
0.7124 Intermediate Similarity NPD5611 Phase 2
0.7121 Intermediate Similarity NPD5787 Discontinued
0.7115 Intermediate Similarity NPD5065 Approved
0.7114 Intermediate Similarity NPD473 Clinical (unspecified phase)
0.7113 Intermediate Similarity NPD9599 Approved
0.7099 Intermediate Similarity NPD4811 Discontinued
0.7097 Intermediate Similarity NPD5934 Clinical (unspecified phase)
0.7092 Intermediate Similarity NPD2323 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD649 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD5254 Discontinued
0.7078 Intermediate Similarity NPD4638 Approved
0.7078 Intermediate Similarity NPD4640 Approved
0.7078 Intermediate Similarity NPD6872 Clinical (unspecified phase)
0.7078 Intermediate Similarity NPD4639 Approved
0.7078 Intermediate Similarity NPD5069 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