Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC103388

*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
NPT137 Cell Line L1210 Mus musculus ID50 = 27.6 uM PMID[548515]
NPT404 Cell Line CCRF-CEM Homo sapiens ID50 = 6.1 uM PMID[548515]
NPT165 Cell Line HeLa Homo sapiens MTC = 1.0 ug ml-1 PMID[548517]
NPT189 Cell Line Vero Chlorocebus aethiops MTC = 10.0 ug ml-1 PMID[548517]
NPT137 Cell Line L1210 Mus musculus MIC50 = 3.7 ug.mL-1 PMID[548517]
NPT137 Cell Line L1210 Mus musculus MIC50 = 7.5 ug.mL-1 PMID[548517]
NPT137 Cell Line L1210 Mus musculus MIC50 = 25.7 ug.mL-1 PMID[548517]
NPT137 Cell Line L1210 Mus musculus MIC50 = 5.5 ug.mL-1 PMID[548517]
NPT137 Cell Line L1210 Mus musculus IC50 = 1000.0 nM PMID[548518]
NPT1754 Individual Protein Adenosine deaminase Bos taurus Km = 500000.0 nM PMID[548518]
NPT1754 Individual Protein Adenosine deaminase Bos taurus Vmax = 4000.0 M min-1 mg-1 PMID[548518]
NPT1291 Individual Protein Purine nucleoside phosphorylase Homo sapiens Activity = 0.0 % PMID[548522]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. ID50 = 6.2 uM PMID[548515]
NPT2 Others Unspecified IC50 = 9300.0 nM PMID[548516]
NPT2 Others Unspecified IC50 = 2300.0 nM PMID[548516]
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus MTC = 20.0 ug ml-1 PMID[548517]
NPT190 Organism Human herpesvirus 1 Human herpesvirus 1 MIC50 = 10.0 ug.mL-1 PMID[548517]
NPT1141 Organism Human herpesvirus 2 Human herpesvirus 2 MIC50 = 8.0 ug.mL-1 PMID[548517]
NPT334 Organism Vaccinia virus Vaccinia virus MIC50 = 7.0 ug.mL-1 PMID[548517]
NPT195 Organism Vesicular stomatitis virus Vesicular stomatitis virus MIC50 = 10.0 ug.mL-1 PMID[548517]
NPT195 Organism Vesicular stomatitis virus Vesicular stomatitis virus MIC50 > 1.0 ug.mL-1 PMID[548517]
NPT335 Organism Human coxsackievirus B4 Human coxsackievirus B4 MIC50 > 1.0 ug.mL-1 PMID[548517]
NPT1106 Organism Human poliovirus 1 Human poliovirus 1 MIC50 > 1.0 ug.mL-1 PMID[548517]
NPT3878 Organism Mammalian orthoreovirus 1 Mammalian orthoreovirus 1 MIC50 > 10.0 ug.mL-1 PMID[548517]
NPT336 Organism Human parainfluenza virus 3 Human parainfluenza virus 3 MIC50 = 2.0 ug.mL-1 PMID[548517]
NPT338 Organism Sindbis virus Sindbis virus MIC50 > 10.0 ug.mL-1 PMID[548517]
NPT335 Organism Human coxsackievirus B4 Human coxsackievirus B4 MIC50 > 10.0 ug.mL-1 PMID[548517]
NPT1049 Organism Measles virus Measles virus MIC50 > 10.0 ug.mL-1 PMID[548517]
NPT2 Others Unspecified Ratio = 8.0 n.a. PMID[548518]
NPT336 Organism Human parainfluenza virus 3 Human parainfluenza virus 3 Rating = 1.4 n.a. PMID[548519]
NPT4193 Organism Human rhinovirus 1A Human rhinovirus 1A Rating = 0.1 n.a. PMID[548519]
NPT1141 Organism Human herpesvirus 2 Human herpesvirus 2 Rating = 0.2 n.a. PMID[548519]
NPT4194 Organism Human adenovirus type 2 Human adenovirus 2 Rating = 0.0 n.a. PMID[548519]
NPT190 Organism Human herpesvirus 1 Human herpesvirus 1 MIC = 4.0 ug.mL-1 PMID[548520]
NPT1141 Organism Human herpesvirus 2 Human herpesvirus 2 MIC = 4.0 ug.mL-1 PMID[548520]
NPT334 Organism Vaccinia virus Vaccinia virus MIC = 4.0 ug.mL-1 PMID[548520]
NPT195 Organism Vesicular stomatitis virus Vesicular stomatitis virus MIC = 2.0 ug.mL-1 PMID[548520]
NPT1049 Organism Measles virus Measles virus MIC >= 40.0 ug.mL-1 PMID[548520]
NPT3878 Organism Mammalian orthoreovirus 1 Mammalian orthoreovirus 1 MIC >= 40.0 ug.mL-1 PMID[548520]
NPT336 Organism Human parainfluenza virus 3 Human parainfluenza virus 3 MIC >= 40.0 ug.mL-1 PMID[548520]
NPT338 Organism Sindbis virus Sindbis virus MIC >= 40.0 ug.mL-1 PMID[548520]
NPT335 Organism Human coxsackievirus B4 Human coxsackievirus B4 MIC >= 40.0 ug.mL-1 PMID[548520]
NPT195 Organism Vesicular stomatitis virus Vesicular stomatitis virus MIC = 10.0 ug.mL-1 PMID[548520]
NPT335 Organism Human coxsackievirus B4 Human coxsackievirus B4 MIC >= 200.0 ug.mL-1 PMID[548520]
NPT1106 Organism Human poliovirus 1 Human poliovirus 1 MIC = 10.0 ug.mL-1 PMID[548520]
NPT2 Others Unspecified MPR = 0.043 n.a. PMID[548520]

☑ 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 NPC103388 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
0.7696 Intermediate Similarity NPC21461
0.7297 Intermediate Similarity NPC160666
0.7078 Intermediate Similarity NPC250178
0.7044 Intermediate Similarity NPC313514
0.6858 Remote Similarity NPC107160
0.6614 Remote Similarity NPC309832
0.6597 Remote Similarity NPC150853
0.6596 Remote Similarity NPC156461
0.6596 Remote Similarity NPC107374
0.6596 Remote Similarity NPC21448
0.6561 Remote Similarity NPC189068
0.6561 Remote Similarity NPC164665
0.6552 Remote Similarity NPC313897
0.6526 Remote Similarity NPC269827
0.6526 Remote Similarity NPC219313
0.6489 Remote Similarity NPC229974
0.6485 Remote Similarity NPC222174
0.6471 Remote Similarity NPC161659
0.6471 Remote Similarity NPC209525
0.6468 Remote Similarity NPC158055
0.6402 Remote Similarity NPC314152
0.6396 Remote Similarity NPC239737
0.6392 Remote Similarity NPC185991
0.6392 Remote Similarity NPC85689
0.6392 Remote Similarity NPC211025
0.6359 Remote Similarity NPC321814
0.6359 Remote Similarity NPC472816
0.6327 Remote Similarity NPC164952
0.6327 Remote Similarity NPC302778
0.6327 Remote Similarity NPC130586
0.6327 Remote Similarity NPC212551
0.6321 Remote Similarity NPC121222
0.6313 Remote Similarity NPC54320
0.6313 Remote Similarity NPC311197
0.6313 Remote Similarity NPC313754
0.63 Remote Similarity NPC50511
0.6296 Remote Similarity NPC317821
0.6294 Remote Similarity NPC174802
0.6276 Remote Similarity NPC207633
0.6275 Remote Similarity NPC290959
0.6263 Remote Similarity NPC52238
0.6263 Remote Similarity NPC224076
0.6231 Remote Similarity NPC120070
0.6231 Remote Similarity NPC226245
0.6231 Remote Similarity NPC316618
0.6224 Remote Similarity NPC161224
0.6161 Remote Similarity NPC314394
0.615 Remote Similarity NPC93365
0.6146 Remote Similarity NPC125659
0.6146 Remote Similarity NPC168702
0.6114 Remote Similarity NPC282247
0.6111 Remote Similarity NPC150447
0.6098 Remote Similarity NPC33382
0.6098 Remote Similarity NPC261595
0.6085 Remote Similarity NPC130570
0.6078 Remote Similarity NPC323091
0.6073 Remote Similarity NPC129756
0.6068 Remote Similarity NPC324033
0.6068 Remote Similarity NPC321458
0.6062 Remote Similarity NPC315642
0.6062 Remote Similarity NPC74306
0.6041 Remote Similarity NPC136349
0.603 Remote Similarity NPC328479
0.6027 Remote Similarity NPC226202
0.6 Remote Similarity NPC471603
0.6 Remote Similarity NPC320818
0.5991 Remote Similarity NPC472289
0.5972 Remote Similarity NPC189261
0.5956 Remote Similarity NPC5802
0.5953 Remote Similarity NPC24589
0.5953 Remote Similarity NPC284678
0.5951 Remote Similarity NPC316756
0.5945 Remote Similarity NPC78941
0.5945 Remote Similarity NPC282458
0.5944 Remote Similarity NPC472068
0.5941 Remote Similarity NPC110151
0.5938 Remote Similarity NPC33996
0.5935 Remote Similarity NPC161887
0.5935 Remote Similarity NPC219963
0.5929 Remote Similarity NPC157821
0.5916 Remote Similarity NPC61198
0.5911 Remote Similarity NPC54537
0.5911 Remote Similarity NPC276373
0.5911 Remote Similarity NPC295452
0.5911 Remote Similarity NPC171393
0.5907 Remote Similarity NPC48938
0.5896 Remote Similarity NPC472067
0.5896 Remote Similarity NPC472066
0.5896 Remote Similarity NPC472031
0.5887 Remote Similarity NPC477805
0.5887 Remote Similarity NPC477796
0.5887 Remote Similarity NPC477806
0.5887 Remote Similarity NPC477795
0.5885 Remote Similarity NPC180504
0.5882 Remote Similarity NPC195140
0.5875 Remote Similarity NPC476492
0.5864 Remote Similarity NPC262926
0.5857 Remote Similarity NPC164664
0.5853 Remote Similarity NPC188387
0.5853 Remote Similarity NPC163421
0.5849 Remote Similarity NPC326529
0.5841 Remote Similarity NPC141377
0.5837 Remote Similarity NPC89508
0.583 Remote Similarity NPC312645
0.5826 Remote Similarity NPC115595
0.5825 Remote Similarity NPC321393
0.5822 Remote Similarity NPC319100
0.5822 Remote Similarity NPC324198
0.5819 Remote Similarity NPC242923
0.5817 Remote Similarity NPC324484
0.581 Remote Similarity NPC326082
0.5804 Remote Similarity NPC208751
0.5789 Remote Similarity NPC325906
0.5789 Remote Similarity NPC30540
0.5787 Remote Similarity NPC470799
0.5787 Remote Similarity NPC266551
0.5787 Remote Similarity NPC8022
0.5787 Remote Similarity NPC288349
0.5785 Remote Similarity NPC156003
0.5783 Remote Similarity NPC39092
0.5781 Remote Similarity NPC308906
0.578 Remote Similarity NPC62510
0.5779 Remote Similarity NPC42483
0.5777 Remote Similarity NPC138018
0.5776 Remote Similarity NPC5145
0.5773 Remote Similarity NPC30326
0.5764 Remote Similarity NPC470500
0.5758 Remote Similarity NPC89147
0.5758 Remote Similarity NPC274384
0.5752 Remote Similarity NPC187558
0.574 Remote Similarity NPC84853
0.5738 Remote Similarity NPC469594
0.5736 Remote Similarity NPC74619
0.5733 Remote Similarity NPC185782
0.5732 Remote Similarity NPC310118
0.5729 Remote Similarity NPC319221
0.5726 Remote Similarity NPC26679
0.5726 Remote Similarity NPC35761
0.572 Remote Similarity NPC237978
0.5714 Remote Similarity NPC469554
0.5708 Remote Similarity NPC20249
0.5707 Remote Similarity NPC211820
0.5707 Remote Similarity NPC251233
0.5697 Remote Similarity NPC69843
0.5696 Remote Similarity NPC238945
0.5692 Remote Similarity NPC315126
0.5692 Remote Similarity NPC324815
0.5692 Remote Similarity NPC314774
0.5685 Remote Similarity NPC186619
0.5678 Remote Similarity NPC177169
0.5677 Remote Similarity NPC324009
0.5662 Remote Similarity NPC284559
0.5658 Remote Similarity NPC19872
0.565 Remote Similarity NPC232408
0.565 Remote Similarity NPC64705
0.565 Remote Similarity NPC89987
0.5649 Remote Similarity NPC136924
0.5647 Remote Similarity NPC244741
0.5643 Remote Similarity NPC46970
0.5642 Remote Similarity NPC477891
0.5641 Remote Similarity NPC113369
0.5637 Remote Similarity NPC321052
0.5637 Remote Similarity NPC63109
0.5636 Remote Similarity NPC469592
0.5636 Remote Similarity NPC471080
0.5631 Remote Similarity NPC230805
0.563 Remote Similarity NPC12100
0.5628 Remote Similarity NPC317054
0.5628 Remote Similarity NPC318590
0.5622 Remote Similarity NPC476465
0.5622 Remote Similarity NPC71238
0.5619 Remote Similarity NPC253687
0.5619 Remote Similarity NPC224632
0.5615 Remote Similarity NPC244536
0.5613 Remote Similarity NPC472434
0.5607 Remote Similarity NPC14651
0.5607 Remote Similarity NPC121658
0.5605 Remote Similarity NPC223223
0.5603 Remote Similarity NPC471736
0.5602 Remote Similarity NPC471506
0.56 Remote Similarity NPC79293
0.56 Remote Similarity NPC317746
0.56 Remote Similarity NPC279401

  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 NPC103388 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
0.7315 Intermediate Similarity NPD534 Phase 2
0.7315 Intermediate Similarity NPD537 Phase 2
0.7075 Intermediate Similarity NPD2877 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD2876 Phase 3
0.7054 Intermediate Similarity NPD7273 Clinical (unspecified phase)
0.7044 Intermediate Similarity NPD7138 Phase 2
0.7028 Intermediate Similarity NPD2965 Clinical (unspecified phase)
0.7009 Intermediate Similarity NPD2824 Phase 2
0.6959 Remote Similarity NPD2903 Clinical (unspecified phase)
0.6959 Remote Similarity NPD2902 Phase 2
0.6937 Remote Similarity NPD4187 Clinical (unspecified phase)
0.6927 Remote Similarity NPD2152 Clinical (unspecified phase)
0.6923 Remote Similarity NPD4555 Clinical (unspecified phase)
0.6806 Remote Similarity NPD796 Phase 2
0.6776 Remote Similarity NPD3343 Phase 3
0.6729 Remote Similarity NPD4458 Phase 2
0.6729 Remote Similarity NPD4459 Clinical (unspecified phase)
0.6633 Remote Similarity NPD2647 Phase 3
0.6607 Remote Similarity NPD5080 Phase 2
0.6603 Remote Similarity NPD207 Discontinued
0.6596 Remote Similarity NPD250 Approved
0.6596 Remote Similarity NPD249 Approved
0.6579 Remote Similarity NPD983 Clinical (unspecified phase)
0.6562 Remote Similarity NPD5079 Phase 2
0.656 Remote Similarity NPD1915 Phase 1
0.6548 Remote Similarity NPD516 Clinical (unspecified phase)
0.6538 Remote Similarity NPD7502 Clinical (unspecified phase)
0.6526 Remote Similarity NPD195 Approved
0.6526 Remote Similarity NPD186 Discovery
0.6522 Remote Similarity NPD1273 Discontinued
0.6516 Remote Similarity NPD8442 Discontinued
0.6515 Remote Similarity NPD5644 Phase 1
0.6495 Remote Similarity NPD3107 Discontinued
0.6495 Remote Similarity NPD1369 Phase 2
0.649 Remote Similarity NPD5911 Clinical (unspecified phase)
0.6486 Remote Similarity NPD4495 Phase 1
0.648 Remote Similarity NPD2624 Phase 2
0.648 Remote Similarity NPD2646 Discontinued
0.648 Remote Similarity NPD4442 Phase 2
0.6471 Remote Similarity NPD1367 Phase 2
0.6468 Remote Similarity NPD6840 Approved
0.6458 Remote Similarity NPD5044 Phase 2
0.6452 Remote Similarity NPD4599 Clinical (unspecified phase)
0.645 Remote Similarity NPD6352 Phase 2
0.6432 Remote Similarity NPD3521 Phase 2
0.6432 Remote Similarity NPD1234 Discontinued
0.6429 Remote Similarity NPD5757 Discontinued
0.6417 Remote Similarity NPD5018 Phase 3
0.641 Remote Similarity NPD1750 Clinical (unspecified phase)
0.6407 Remote Similarity NPD5703 Discontinued
0.6402 Remote Similarity NPD185 Approved
0.6396 Remote Similarity NPD4612 Discontinued
0.6392 Remote Similarity NPD283 Approved
0.6376 Remote Similarity NPD3590 Clinical (unspecified phase)
0.6371 Remote Similarity NPD4654 Phase 1
0.6356 Remote Similarity NPD4080 Discontinued
0.6351 Remote Similarity NPD8410 Clinical (unspecified phase)
0.6339 Remote Similarity NPD8321 Discontinued
0.6337 Remote Similarity NPD705 Clinical (unspecified phase)
0.6337 Remote Similarity NPD8250 Phase 2
0.6336 Remote Similarity NPD3938 Phase 1
0.6335 Remote Similarity NPD166 Approved
0.6335 Remote Similarity NPD5949 Phase 3
0.6333 Remote Similarity NPD1692 Approved
0.6327 Remote Similarity NPD338 Approved
0.6327 Remote Similarity NPD242 Approved
0.6325 Remote Similarity NPD1624 Phase 2
0.6318 Remote Similarity NPD5486 Discontinued
0.6314 Remote Similarity NPD5627 Approved
0.6313 Remote Similarity NPD1732 Phase 3
0.6313 Remote Similarity NPD220 Clinical (unspecified phase)
0.6313 Remote Similarity NPD217 Approved
0.6313 Remote Similarity NPD216 Approved
0.6313 Remote Similarity NPD219 Phase 3
0.6313 Remote Similarity NPD3261 Phase 1
0.6313 Remote Similarity NPD218 Approved
0.6311 Remote Similarity NPD6351 Discovery
0.63 Remote Similarity NPD429 Approved
0.6298 Remote Similarity NPD1046 Clinical (unspecified phase)
0.6296 Remote Similarity NPD1912 Approved
0.6296 Remote Similarity NPD193 Suspended
0.6294 Remote Similarity NPD339 Approved
0.6292 Remote Similarity NPD6992 Phase 2
0.6276 Remote Similarity NPD536 Clinical (unspecified phase)
0.6274 Remote Similarity NPD706 Phase 1
0.6267 Remote Similarity NPD774 Phase 3
0.6263 Remote Similarity NPD169 Phase 2
0.6256 Remote Similarity NPD7988 Suspended
0.625 Remote Similarity NPD6036 Suspended
0.6245 Remote Similarity NPD7980 Clinical (unspecified phase)
0.6245 Remote Similarity NPD5465 Phase 2
0.6239 Remote Similarity NPD691 Discontinued
0.6233 Remote Similarity NPD5458 Discontinued
0.6225 Remote Similarity NPD8373 Clinical (unspecified phase)
0.622 Remote Similarity NPD6023 Discontinued
0.6216 Remote Similarity NPD2364 Suspended
0.6201 Remote Similarity NPD6596 Phase 2
0.6197 Remote Similarity NPD2591 Phase 2
0.6188 Remote Similarity NPD5520 Phase 2
0.6186 Remote Similarity NPD1043 Phase 3
0.6183 Remote Similarity NPD6605 Phase 3
0.6182 Remote Similarity NPD5665 Clinical (unspecified phase)
0.6179 Remote Similarity NPD5171 Clinical (unspecified phase)
0.6167 Remote Similarity NPD3570 Phase 2
0.6167 Remote Similarity NPD949 Phase 1
0.6167 Remote Similarity NPD2540 Clinical (unspecified phase)
0.6164 Remote Similarity NPD7081 Clinical (unspecified phase)
0.6162 Remote Similarity NPD214 Approved
0.6162 Remote Similarity NPD213 Clinical (unspecified phase)
0.6157 Remote Similarity NPD4858 Phase 2
0.6154 Remote Similarity NPD6244 Phase 3
0.6154 Remote Similarity NPD5584 Clinical (unspecified phase)
0.6154 Remote Similarity NPD5045 Phase 2
0.6154 Remote Similarity NPD6243 Phase 3
0.6151 Remote Similarity NPD4306 Phase 1
0.6151 Remote Similarity NPD6186 Approved
0.615 Remote Similarity NPD546 Clinical (unspecified phase)
0.6144 Remote Similarity NPD4984 Phase 2
0.6133 Remote Similarity NPD2451 Phase 2
0.6133 Remote Similarity NPD2450 Phase 2
0.6133 Remote Similarity NPD2452 Phase 2
0.6133 Remote Similarity NPD2453 Phase 2
0.6126 Remote Similarity NPD549 Approved
0.6123 Remote Similarity NPD3013 Phase 3
0.6123 Remote Similarity NPD3014 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5683 Clinical (unspecified phase)
0.6121 Remote Similarity NPD5682 Phase 3
0.6121 Remote Similarity NPD1063 Phase 2
0.6121 Remote Similarity NPD5684 Clinical (unspecified phase)
0.6118 Remote Similarity NPD1571 Phase 2
0.6104 Remote Similarity NPD7471 Discontinued
0.6102 Remote Similarity NPD7051 Phase 3
0.6102 Remote Similarity NPD7050 Clinical (unspecified phase)
0.6098 Remote Similarity NPD247 Clinical (unspecified phase)
0.6091 Remote Similarity NPD2929 Clinical (unspecified phase)
0.6082 Remote Similarity NPD4440 Clinical (unspecified phase)
0.6079 Remote Similarity NPD6545 Clinical (unspecified phase)
0.6077 Remote Similarity NPD6175 Phase 3
0.6076 Remote Similarity NPD2349 Phase 3
0.6071 Remote Similarity NPD34 Approved
0.6071 Remote Similarity NPD4714 Approved
0.6071 Remote Similarity NPD4715 Clinical (unspecified phase)
0.6071 Remote Similarity NPD4713 Clinical (unspecified phase)
0.607 Remote Similarity NPD3976 Clinical (unspecified phase)
0.6062 Remote Similarity NPD5509 Phase 1
0.6062 Remote Similarity NPD582 Approved
0.6061 Remote Similarity NPD6643 Discontinued
0.6049 Remote Similarity NPD3849 Clinical (unspecified phase)
0.6047 Remote Similarity NPD3913 Clinical (unspecified phase)
0.6047 Remote Similarity NPD3254 Phase 1
0.6047 Remote Similarity NPD3255 Phase 1
0.6042 Remote Similarity NPD1572 Phase 2
0.6041 Remote Similarity NPD6473 Phase 1
0.6041 Remote Similarity NPD548 Clinical (unspecified phase)
0.6038 Remote Similarity NPD4716 Approved
0.6034 Remote Similarity NPD1744 Approved
0.6033 Remote Similarity NPD3338 Clinical (unspecified phase)
0.6032 Remote Similarity NPD7486 Phase 1
0.6031 Remote Similarity NPD6754 Phase 3
0.6026 Remote Similarity NPD245 Suspended
0.6026 Remote Similarity NPD6856 Discontinued
0.6026 Remote Similarity NPD3265 Phase 1
0.6018 Remote Similarity NPD6403 Clinical (unspecified phase)
0.6016 Remote Similarity NPD6572 Phase 2
0.6016 Remote Similarity NPD6573 Phase 3
0.6009 Remote Similarity NPD1286 Suspended
0.6009 Remote Similarity NPD4744 Clinical (unspecified phase)
0.6 Remote Similarity NPD4414 Discontinued
0.6 Remote Similarity NPD6381 Phase 2
0.6 Remote Similarity NPD1951 Clinical (unspecified phase)
0.6 Remote Similarity NPD5666 Phase 2
0.5992 Remote Similarity NPD3042 Approved
0.5992 Remote Similarity NPD3043 Approved
0.5992 Remote Similarity NPD7197 Approved
0.5991 Remote Similarity NPD3084 Phase 3
0.5989 Remote Similarity NPD9632 Phase 3
0.5984 Remote Similarity NPD4896 Clinical (unspecified phase)
0.5982 Remote Similarity NPD6307 Clinical (unspecified phase)
0.5976 Remote Similarity NPD5833 Phase 1
0.5975 Remote Similarity NPD1954 Phase 1
0.5974 Remote Similarity NPD8488 Clinical (unspecified phase)
0.5973 Remote Similarity NPD7270 Phase 2
0.5968 Remote Similarity NPD8375 Approved
0.5962 Remote Similarity NPD9582 Phase 3
0.5959 Remote Similarity NPD5905 Phase 1
0.5957 Remote Similarity NPD6464 Phase 1
0.5952 Remote Similarity NPD1037 Clinical (unspecified phase)
0.5951 Remote Similarity NPD7067 Approved
0.5951 Remote Similarity NPD1941 Approved
0.5951 Remote Similarity NPD7068 Approved
0.5948 Remote Similarity NPD5413 Phase 2
0.5947 Remote Similarity NPD7323 Phase 2
0.5945 Remote Similarity NPD3002 Clinical (unspecified phase)
0.5941 Remote Similarity NPD6326 Phase 2
0.5936 Remote Similarity NPD459 Clinical (unspecified phase)
0.5931 Remote Similarity NPD8458 Clinical (unspecified phase)
0.5929 Remote Similarity NPD4886 Phase 2
0.5926 Remote Similarity NPD3838 Phase 3
0.5926 Remote Similarity NPD6760 Discontinued
0.5922 Remote Similarity NPD1016 Phase 2

  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