Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC273714

*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 Inhibition = 12.0 % PMID[538857]
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency n.a. 62044.8 nM PubChem BioAssay data set
NPT20 Organism Candida albicans Candida albicans MIC = 1000.0 ug.mL-1 PMID[538856]
NPT765 Organism Schizosaccharomyces pombe Schizosaccharomyces pombe MIC = 250.0 ug.mL-1 PMID[538856]
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae MIC = 1000.0 ug.mL-1 PMID[538856]
NPT35 Others n.a. LogP = 2.085 n.a. PMID[538856]
NPT2 Others Unspecified Potency n.a. 9833.4 nM PubChem BioAssay data set

☑ 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 NPC273714 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
0.9344 High Similarity NPC69277
0.9268 High Similarity NPC151779
0.912 High Similarity NPC287895
0.831 Intermediate Similarity NPC161108
0.7872 Intermediate Similarity NPC320863
0.7299 Intermediate Similarity NPC476140
0.7192 Intermediate Similarity NPC88121
0.7086 Intermediate Similarity NPC148592
0.7073 Intermediate Similarity NPC213774
0.7055 Intermediate Similarity NPC164228
0.6964 Remote Similarity NPC188104
0.6884 Remote Similarity NPC41174
0.6815 Remote Similarity NPC148140
0.6809 Remote Similarity NPC75999
0.6791 Remote Similarity NPC143156
0.6765 Remote Similarity NPC81561
0.6716 Remote Similarity NPC473901
0.6647 Remote Similarity NPC249662
0.6641 Remote Similarity NPC231655
0.6619 Remote Similarity NPC215519
0.6604 Remote Similarity NPC474791
0.6594 Remote Similarity NPC54102
0.6594 Remote Similarity NPC162689
0.6589 Remote Similarity NPC328877
0.6573 Remote Similarity NPC250361
0.6552 Remote Similarity NPC473587
0.6507 Remote Similarity NPC475428
0.6507 Remote Similarity NPC22079
0.6497 Remote Similarity NPC470823
0.6491 Remote Similarity NPC49051
0.6483 Remote Similarity NPC473762
0.6463 Remote Similarity NPC475450
0.6463 Remote Similarity NPC179365
0.6434 Remote Similarity NPC122718
0.6429 Remote Similarity NPC11863
0.6424 Remote Similarity NPC474168
0.6408 Remote Similarity NPC56856
0.6392 Remote Similarity NPC216713
0.6387 Remote Similarity NPC285731
0.6364 Remote Similarity NPC46358
0.6351 Remote Similarity NPC82295
0.6333 Remote Similarity NPC198988
0.6322 Remote Similarity NPC238242
0.6309 Remote Similarity NPC473930
0.6306 Remote Similarity NPC471957
0.6291 Remote Similarity NPC325252
0.6291 Remote Similarity NPC261195
0.6291 Remote Similarity NPC216159
0.6291 Remote Similarity NPC29886
0.625 Remote Similarity NPC314557
0.625 Remote Similarity NPC150259
0.625 Remote Similarity NPC84911
0.6235 Remote Similarity NPC316910
0.6233 Remote Similarity NPC135488
0.6184 Remote Similarity NPC96102
0.6184 Remote Similarity NPC218268
0.6183 Remote Similarity NPC83987
0.6176 Remote Similarity NPC315715
0.6169 Remote Similarity NPC104483
0.6169 Remote Similarity NPC73767
0.6169 Remote Similarity NPC110126
0.6149 Remote Similarity NPC200214
0.6144 Remote Similarity NPC105127
0.6144 Remote Similarity NPC125746
0.6129 Remote Similarity NPC2949
0.6129 Remote Similarity NPC469783
0.6129 Remote Similarity NPC469784
0.6129 Remote Similarity NPC469761
0.6129 Remote Similarity NPC238499
0.6129 Remote Similarity NPC59084
0.6129 Remote Similarity NPC469779
0.6129 Remote Similarity NPC115611
0.6129 Remote Similarity NPC469768
0.6129 Remote Similarity NPC469767
0.6129 Remote Similarity NPC469780
0.6111 Remote Similarity NPC182570
0.6111 Remote Similarity NPC48564
0.6111 Remote Similarity NPC265605
0.6099 Remote Similarity NPC476566
0.609 Remote Similarity NPC469766
0.609 Remote Similarity NPC63157
0.609 Remote Similarity NPC473868
0.609 Remote Similarity NPC277157
0.6065 Remote Similarity NPC88097
0.6065 Remote Similarity NPC312092
0.6051 Remote Similarity NPC20144
0.6051 Remote Similarity NPC190296
0.6029 Remote Similarity NPC76540
0.6026 Remote Similarity NPC284635
0.6026 Remote Similarity NPC230002
0.6026 Remote Similarity NPC279081
0.6014 Remote Similarity NPC27802
0.6013 Remote Similarity NPC242556
0.6 Remote Similarity NPC147810
0.5975 Remote Similarity NPC470440
0.5975 Remote Similarity NPC314372
0.5949 Remote Similarity NPC42483
0.5941 Remote Similarity NPC91895
0.5938 Remote Similarity NPC478186
0.5935 Remote Similarity NPC314102
0.5935 Remote Similarity NPC251722
0.5903 Remote Similarity NPC91958
0.5903 Remote Similarity NPC143603
0.5901 Remote Similarity NPC21605
0.5901 Remote Similarity NPC179787
0.5901 Remote Similarity NPC477134
0.5901 Remote Similarity NPC470111
0.5901 Remote Similarity NPC201380
0.5897 Remote Similarity NPC173344
0.5882 Remote Similarity NPC24060
0.5878 Remote Similarity NPC27740
0.5875 Remote Similarity NPC204141
0.5875 Remote Similarity NPC159856
0.5867 Remote Similarity NPC278451
0.5867 Remote Similarity NPC149014
0.5864 Remote Similarity NPC321911
0.5864 Remote Similarity NPC2272
0.5864 Remote Similarity NPC124005
0.5864 Remote Similarity NPC37548
0.5862 Remote Similarity NPC248454
0.5848 Remote Similarity NPC476103
0.5839 Remote Similarity NPC143872
0.5839 Remote Similarity NPC288838
0.5839 Remote Similarity NPC63545
0.5839 Remote Similarity NPC316069
0.5828 Remote Similarity NPC53947
0.5828 Remote Similarity NPC105818
0.5828 Remote Similarity NPC33421
0.5828 Remote Similarity NPC40070
0.5828 Remote Similarity NPC24678
0.5817 Remote Similarity NPC256893
0.5808 Remote Similarity NPC77022
0.5802 Remote Similarity NPC114209
0.5802 Remote Similarity NPC469811
0.5796 Remote Similarity NPC169433
0.5795 Remote Similarity NPC168486
0.5795 Remote Similarity NPC222592
0.5793 Remote Similarity NPC470233
0.5789 Remote Similarity NPC24990
0.5779 Remote Similarity NPC216221
0.5767 Remote Similarity NPC187951
0.5763 Remote Similarity NPC66775
0.5758 Remote Similarity NPC200743
0.5758 Remote Similarity NPC73952
0.5758 Remote Similarity NPC25008
0.5758 Remote Similarity NPC141926
0.5758 Remote Similarity NPC469786
0.5758 Remote Similarity NPC469760
0.5758 Remote Similarity NPC259644
0.5758 Remote Similarity NPC469763
0.5758 Remote Similarity NPC281094
0.5758 Remote Similarity NPC469765
0.5752 Remote Similarity NPC282398
0.5743 Remote Similarity NPC153467
0.5741 Remote Similarity NPC129042
0.573 Remote Similarity NPC163055
0.5724 Remote Similarity NPC471402
0.5724 Remote Similarity NPC240136
0.5724 Remote Similarity NPC297486
0.5723 Remote Similarity NPC476297
0.5723 Remote Similarity NPC80597
0.5723 Remote Similarity NPC70922
0.5723 Remote Similarity NPC471458
0.5723 Remote Similarity NPC476219
0.5723 Remote Similarity NPC470507
0.5723 Remote Similarity NPC212376
0.5723 Remote Similarity NPC211572
0.5723 Remote Similarity NPC34844
0.5723 Remote Similarity NPC75540
0.5723 Remote Similarity NPC38736
0.5704 Remote Similarity NPC296163
0.5704 Remote Similarity NPC235843
0.5699 Remote Similarity NPC272483
0.5697 Remote Similarity NPC14101
0.5689 Remote Similarity NPC51054
0.5689 Remote Similarity NPC184476
0.5689 Remote Similarity NPC285469
0.5687 Remote Similarity NPC60553
0.5686 Remote Similarity NPC71236
0.5682 Remote Similarity NPC475534
0.5682 Remote Similarity NPC161242
0.5682 Remote Similarity NPC476080
0.5679 Remote Similarity NPC86288
0.5669 Remote Similarity NPC292434
0.5669 Remote Similarity NPC200397
0.5669 Remote Similarity NPC167200
0.5669 Remote Similarity NPC98156
0.5669 Remote Similarity NPC14448
0.5669 Remote Similarity NPC138596
0.5669 Remote Similarity NPC64661
0.5669 Remote Similarity NPC195704
0.5663 Remote Similarity NPC232798
0.5663 Remote Similarity NPC325903
0.566 Remote Similarity NPC316811
0.566 Remote Similarity NPC315348
0.566 Remote Similarity NPC32002
0.5655 Remote Similarity NPC286427
0.5655 Remote Similarity NPC299594
0.5655 Remote Similarity NPC236711
0.565 Remote Similarity NPC475330

  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 NPC273714 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
0.8741 High Similarity NPD5502 Approved
0.8741 High Similarity NPD5503 Approved
0.8252 Intermediate Similarity NPD1597 Phase 1
0.8102 Intermediate Similarity NPD2059 Approved
0.8102 Intermediate Similarity NPD2057 Approved
0.8102 Intermediate Similarity NPD2058 Phase 2
0.7986 Intermediate Similarity NPD7135 Phase 2
0.7569 Intermediate Similarity NPD649 Clinical (unspecified phase)
0.7303 Intermediate Similarity NPD1648 Phase 1
0.7303 Intermediate Similarity NPD1647 Phase 1
0.7233 Intermediate Similarity NPD924 Discontinued
0.7095 Intermediate Similarity NPD4509 Discontinued
0.7095 Intermediate Similarity NPD3401 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD2015 Discontinued
0.7059 Intermediate Similarity NPD4436 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD1528 Clinical (unspecified phase)
0.6982 Remote Similarity NPD954 Phase 1
0.6953 Remote Similarity NPD445 Discontinued
0.6946 Remote Similarity NPD9542 Approved
0.6894 Remote Similarity NPD647 Approved
0.6894 Remote Similarity NPD754 Clinical (unspecified phase)
0.6883 Remote Similarity NPD5189 Clinical (unspecified phase)
0.6795 Remote Similarity NPD5634 Approved
0.6786 Remote Similarity NPD5438 Approved
0.6786 Remote Similarity NPD5439 Approved
0.6782 Remote Similarity NPD1218 Approved
0.6782 Remote Similarity NPD1219 Approved
0.6767 Remote Similarity NPD2587 Approved
0.6766 Remote Similarity NPD1745 Approved
0.6707 Remote Similarity NPD412 Approved
0.6688 Remote Similarity NPD2102 Approved
0.6688 Remote Similarity NPD2104 Approved
0.6648 Remote Similarity NPD1788 Approved
0.6648 Remote Similarity NPD1789 Approved
0.6647 Remote Similarity NPD1928 Discontinued
0.6641 Remote Similarity NPD9098 Phase 3
0.6641 Remote Similarity NPD9099 Clinical (unspecified phase)
0.6621 Remote Similarity NPD235 Discontinued
0.6609 Remote Similarity NPD2717 Phase 2
0.6604 Remote Similarity NPD2308 Clinical (unspecified phase)
0.6603 Remote Similarity NPD2103 Approved
0.6601 Remote Similarity NPD1365 Approved
0.6601 Remote Similarity NPD1364 Approved
0.6601 Remote Similarity NPD1366 Approved
0.6592 Remote Similarity NPD4134 Clinical (unspecified phase)
0.6554 Remote Similarity NPD4470 Phase 2
0.6552 Remote Similarity NPD3654 Approved
0.6544 Remote Similarity NPD2924 Approved
0.6544 Remote Similarity NPD2925 Approved
0.6527 Remote Similarity NPD5755 Clinical (unspecified phase)
0.6496 Remote Similarity NPD60 Approved
0.6477 Remote Similarity NPD5904 Clinical (unspecified phase)
0.6467 Remote Similarity NPD2528 Approved
0.6466 Remote Similarity NPD2522 Approved
0.6466 Remote Similarity NPD2520 Approved
0.6464 Remote Similarity NPD5144 Discontinued
0.6457 Remote Similarity NPD7127 Clinical (unspecified phase)
0.6433 Remote Similarity NPD2306 Approved
0.6429 Remote Similarity NPD5628 Clinical (unspecified phase)
0.6416 Remote Similarity NPD2749 Discontinued
0.6403 Remote Similarity NPD8840 Approved
0.6391 Remote Similarity NPD676 Discontinued
0.6387 Remote Similarity NPD9725 Approved
0.6376 Remote Similarity NPD3385 Approved
0.637 Remote Similarity NPD2519 Approved
0.637 Remote Similarity NPD3565 Approved
0.637 Remote Similarity NPD2518 Approved
0.637 Remote Similarity NPD3009 Approved
0.637 Remote Similarity NPD3036 Approved
0.637 Remote Similarity NPD2521 Approved
0.637 Remote Similarity NPD3010 Approved
0.637 Remote Similarity NPD3566 Approved
0.6364 Remote Similarity NPD773 Approved
0.6364 Remote Similarity NPD4510 Discontinued
0.6358 Remote Similarity NPD2409 Clinical (unspecified phase)
0.6348 Remote Similarity NPD3127 Clinical (unspecified phase)
0.6333 Remote Similarity NPD5828 Phase 2
0.6319 Remote Similarity NPD1897 Discontinued
0.6319 Remote Similarity NPD9357 Approved
0.6306 Remote Similarity NPD1004 Phase 2
0.6306 Remote Similarity NPD1005 Phase 2
0.6294 Remote Similarity NPD1561 Phase 2
0.6286 Remote Similarity NPD9396 Approved
0.6286 Remote Similarity NPD9392 Approved
0.6284 Remote Similarity NPD3475 Approved
0.6284 Remote Similarity NPD3476 Approved
0.6282 Remote Similarity NPD2529 Approved
0.6278 Remote Similarity NPD2718 Clinical (unspecified phase)
0.625 Remote Similarity NPD45 Approved
0.625 Remote Similarity NPD6554 Approved
0.6235 Remote Similarity NPD2330 Approved
0.6233 Remote Similarity NPD9583 Approved
0.6232 Remote Similarity NPD4085 Approved
0.6223 Remote Similarity NPD3223 Clinical (unspecified phase)
0.622 Remote Similarity NPD2385 Clinical (unspecified phase)
0.6215 Remote Similarity NPD4949 Discontinued
0.6213 Remote Similarity NPD1569 Phase 2
0.6184 Remote Similarity NPD198 Clinical (unspecified phase)
0.6184 Remote Similarity NPD206 Clinical (unspecified phase)
0.6181 Remote Similarity NPD5787 Discontinued
0.6178 Remote Similarity NPD7496 Phase 2
0.6169 Remote Similarity NPD758 Approved
0.6169 Remote Similarity NPD786 Approved
0.6158 Remote Similarity NPD3474 Discovery
0.6154 Remote Similarity NPD4811 Discontinued
0.6145 Remote Similarity NPD2320 Discontinued
0.6144 Remote Similarity NPD1262 Discovery
0.6143 Remote Similarity NPD3484 Approved
0.6143 Remote Similarity NPD3483 Approved
0.6129 Remote Similarity NPD3943 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5315 Discontinued
0.6114 Remote Similarity NPD3279 Phase 2
0.6111 Remote Similarity NPD270 Clinical (unspecified phase)
0.6111 Remote Similarity NPD9598 Discontinued
0.6111 Remote Similarity NPD268 Approved
0.6111 Remote Similarity NPD271 Approved
0.6108 Remote Similarity NPD6888 Discontinued
0.6107 Remote Similarity NPD947 Approved
0.6102 Remote Similarity NPD2775 Phase 1
0.6099 Remote Similarity NPD3005 Phase 3
0.6094 Remote Similarity NPD5101 Discontinued
0.6092 Remote Similarity NPD5106 Approved
0.6092 Remote Similarity NPD5105 Approved
0.6084 Remote Similarity NPD1545 Discontinued
0.6081 Remote Similarity NPD2119 Approved
0.6081 Remote Similarity NPD2118 Approved
0.6067 Remote Similarity NPD2352 Approved
0.6067 Remote Similarity NPD715 Phase 3
0.6062 Remote Similarity NPD5059 Clinical (unspecified phase)
0.6054 Remote Similarity NPD3015 Discontinued
0.6051 Remote Similarity NPD4047 Discontinued
0.6051 Remote Similarity NPD4637 Clinical (unspecified phase)
0.6051 Remote Similarity NPD2006 Phase 2
0.6043 Remote Similarity NPD4823 Approved
0.6043 Remote Similarity NPD4824 Approved
0.6036 Remote Similarity NPD5412 Discontinued
0.6029 Remote Similarity NPD9402 Discontinued
0.6026 Remote Similarity NPD1251 Discontinued
0.6023 Remote Similarity NPD3859 Clinical (unspecified phase)
0.6022 Remote Similarity NPD6324 Phase 1
0.6013 Remote Similarity NPD5254 Discontinued
0.6011 Remote Similarity NPD3469 Phase 3
0.5987 Remote Similarity NPD461 Approved
0.5987 Remote Similarity NPD1592 Phase 3
0.5987 Remote Similarity NPD3834 Clinical (unspecified phase)
0.5987 Remote Similarity NPD1722 Approved
0.5974 Remote Similarity NPD792 Discontinued
0.5974 Remote Similarity NPD1256 Approved
0.5974 Remote Similarity NPD1254 Approved
0.5974 Remote Similarity NPD1255 Approved
0.5974 Remote Similarity NPD1253 Approved
0.5973 Remote Similarity NPD992 Clinical (unspecified phase)
0.5973 Remote Similarity NPD991 Phase 2
0.5968 Remote Similarity NPD6308 Phase 1
0.5957 Remote Similarity NPD2849 Clinical (unspecified phase)
0.5955 Remote Similarity NPD5590 Clinical (unspecified phase)
0.5951 Remote Similarity NPD1957 Clinical (unspecified phase)
0.5949 Remote Similarity NPD9724 Phase 1
0.5948 Remote Similarity NPD4028 Approved
0.5948 Remote Similarity NPD4029 Approved
0.5948 Remote Similarity NPD4030 Approved
0.5944 Remote Similarity NPD3954 Approved
0.5938 Remote Similarity NPD1683 Approved
0.5938 Remote Similarity NPD1939 Approved
0.5931 Remote Similarity NPD3582 Approved
0.5931 Remote Similarity NPD4546 Discontinued
0.5931 Remote Similarity NPD4611 Approved
0.5931 Remote Similarity NPD4610 Approved
0.5928 Remote Similarity NPD2149 Clinical (unspecified phase)
0.5917 Remote Similarity NPD1601 Approved
0.5909 Remote Similarity NPD3512 Clinical (unspecified phase)
0.5909 Remote Similarity NPD4880 Discontinued
0.5906 Remote Similarity NPD3609 Approved
0.5906 Remote Similarity NPD3610 Approved
0.5904 Remote Similarity NPD704 Clinical (unspecified phase)
0.5901 Remote Similarity NPD4547 Phase 3
0.5901 Remote Similarity NPD2089 Clinical (unspecified phase)
0.5899 Remote Similarity NPD2963 Phase 1
0.5896 Remote Similarity NPD2771 Approved
0.5896 Remote Similarity NPD3348 Phase 2
0.5894 Remote Similarity NPD9305 Clinical (unspecified phase)
0.589 Remote Similarity NPD5231 Approved
0.589 Remote Similarity NPD2389 Approved
0.589 Remote Similarity NPD5232 Approved
0.589 Remote Similarity NPD2439 Approved
0.589 Remote Similarity NPD2449 Approved
0.589 Remote Similarity NPD2448 Approved
0.589 Remote Similarity NPD5233 Approved
0.5886 Remote Similarity NPD7063 Clinical (unspecified phase)
0.5886 Remote Similarity NPD5020 Approved
0.5882 Remote Similarity NPD1857 Discontinued
0.5868 Remote Similarity NPD1404 Approved
0.5868 Remote Similarity NPD1403 Approved
0.5864 Remote Similarity NPD2430 Phase 2
0.5864 Remote Similarity NPD5538 Clinical (unspecified phase)
0.5864 Remote Similarity NPD3100 Discontinued
0.5862 Remote Similarity NPD3957 Phase 2
0.5862 Remote Similarity NPD3955 Approved
0.5862 Remote Similarity NPD3956 Phase 3
0.586 Remote Similarity NPD174 Discontinued

  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