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MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC75999

*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
NPT1460 Cell Line L929 Mus musculus GI50 > 50.0 ug.mL-1 PMID[504568]
NPT111 Cell Line K562 Homo sapiens GI50 > 50.0 ug.mL-1 PMID[504568]
NPT165 Cell Line HeLa Homo sapiens CC50 > 50.0 ug.mL-1 PMID[504568]
NPT165 Cell Line HeLa Homo sapiens CC10 = 40.0 ug ml-1 PMID[504568]
NPT616 Cell Line MDCK Canis lupus familiaris Activity = 151.0 ug ml-1 PMID[504569]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC > 500000.0 nM PMID[504568]
NPT1513 Organism Mycobacterium avium Mycobacterium avium MIC > 500000.0 nM PMID[504568]
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC > 500000.0 nM PMID[504568]
NPT1453 Organism Influenza A virus (A/PR/8/34(H1N1)) Influenza A virus (A/Puerto Rico/8/1934(H1N1)) EC50 > 200.0 ug.mL-1 PMID[504569]
NPT2 Others Unspecified Selectivity Index < 1.0 n.a. PMID[504569]
NPT3893 Organism Streptococcus sp. Streptococcus sp. IZ = 12.0 mm PMID[504570]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus IZ = 18.0 mm PMID[504570]
NPT79 Organism Bacillus subtilis Bacillus subtilis IZ = 16.0 mm PMID[504570]
NPT19 Organism Escherichia coli Escherichia coli IZ = 14.0 mm PMID[504570]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae IZ = 8.0 mm PMID[504570]
NPT172 Organism Proteus mirabilis Proteus mirabilis IZ = 19.0 mm PMID[504570]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa IZ = 11.0 mm PMID[504570]
NPT19 Organism Escherichia coli Escherichia coli MIC = 1.767 ug.mL-1 PMID[504570]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 1.764 ug.mL-1 PMID[504570]
NPT88 Organism Mycobacterium tuberculosis Mycobacterium tuberculosis MIC >= 250.0 ug.mL-1 PMID[504571]
NPT1828 Organism Mycobacterium kansasii Mycobacterium kansasii MIC >= 250.0 ug.mL-1 PMID[504571]
NPT1513 Organism Mycobacterium avium Mycobacterium avium MIC >= 250.0 ug.mL-1 PMID[504571]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 89.39 % PMID[504572]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 IC50 = 2360.0 nM PMID[504572]
NPT22291 PROTEIN FAMILY Chymotrypsin Homo sapiens Inhibition = 4.48 % PMID[504572]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.12 % PMID[504573]

☑ 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 NPC75999 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
0.7518 Intermediate Similarity NPC216159
0.7211 Intermediate Similarity NPC42483
0.705 Intermediate Similarity NPC69277
0.702 Intermediate Similarity NPC114209
0.6809 Remote Similarity NPC273714
0.6761 Remote Similarity NPC151779
0.6746 Remote Similarity NPC213774
0.6667 Remote Similarity NPC287895
0.6667 Remote Similarity NPC47596
0.6618 Remote Similarity NPC143156
0.6582 Remote Similarity NPC120070
0.6562 Remote Similarity NPC300238
0.6533 Remote Similarity NPC125746
0.6529 Remote Similarity NPC471609
0.6506 Remote Similarity NPC314557
0.6479 Remote Similarity NPC41174
0.6452 Remote Similarity NPC204141
0.6449 Remote Similarity NPC84268
0.6439 Remote Similarity NPC24060
0.6429 Remote Similarity NPC315715
0.6414 Remote Similarity NPC476140
0.6403 Remote Similarity NPC148140
0.6369 Remote Similarity NPC317054
0.6357 Remote Similarity NPC81561
0.6343 Remote Similarity NPC231655
0.6312 Remote Similarity NPC162689
0.6312 Remote Similarity NPC54102
0.6301 Remote Similarity NPC250361
0.628 Remote Similarity NPC224632
0.6242 Remote Similarity NPC22079
0.6224 Remote Similarity NPC215519
0.6216 Remote Similarity NPC473762
0.6203 Remote Similarity NPC143872
0.6174 Remote Similarity NPC473587
0.6154 Remote Similarity NPC88121
0.6154 Remote Similarity NPC317642
0.6139 Remote Similarity NPC285731
0.6133 Remote Similarity NPC475428
0.6131 Remote Similarity NPC278874
0.6096 Remote Similarity NPC46358
0.6095 Remote Similarity NPC164664
0.6093 Remote Similarity NPC475450
0.6093 Remote Similarity NPC179365
0.6093 Remote Similarity NPC82295
0.6078 Remote Similarity NPC198988
0.6059 Remote Similarity NPC476688
0.6059 Remote Similarity NPC476686
0.6059 Remote Similarity NPC105758
0.6054 Remote Similarity NPC122718
0.6053 Remote Similarity NPC473930
0.6039 Remote Similarity NPC96102
0.6039 Remote Similarity NPC325252
0.6039 Remote Similarity NPC218268
0.6024 Remote Similarity NPC470204
0.6023 Remote Similarity NPC208060
0.6015 Remote Similarity NPC83987
0.6012 Remote Similarity NPC232798
0.6 Remote Similarity NPC84911
0.6 Remote Similarity NPC316910
0.6 Remote Similarity NPC150259
0.6 Remote Similarity NPC105127
0.6 Remote Similarity NPC314141
0.5989 Remote Similarity NPC476341
0.5988 Remote Similarity NPC148592
0.5988 Remote Similarity NPC470203
0.5976 Remote Similarity NPC49217
0.5963 Remote Similarity NPC471957
0.5957 Remote Similarity NPC473901
0.5952 Remote Similarity NPC247987
0.5951 Remote Similarity NPC470823
0.5935 Remote Similarity NPC29886
0.5935 Remote Similarity NPC261195
0.5926 Remote Similarity NPC282531
0.5924 Remote Similarity NPC73767
0.5924 Remote Similarity NPC88097
0.5924 Remote Similarity NPC110126
0.5924 Remote Similarity NPC104483
0.5915 Remote Similarity NPC161108
0.5909 Remote Similarity NPC477891
0.5893 Remote Similarity NPC253687
0.5886 Remote Similarity NPC469767
0.5886 Remote Similarity NPC238499
0.5886 Remote Similarity NPC469761
0.5886 Remote Similarity NPC115611
0.5886 Remote Similarity NPC469784
0.5886 Remote Similarity NPC284635
0.5886 Remote Similarity NPC469783
0.5886 Remote Similarity NPC469780
0.5886 Remote Similarity NPC2949
0.5886 Remote Similarity NPC469768
0.5886 Remote Similarity NPC230002
0.5886 Remote Similarity NPC59084
0.5886 Remote Similarity NPC279081
0.5886 Remote Similarity NPC469779
0.5879 Remote Similarity NPC476297
0.5879 Remote Similarity NPC476219
0.5854 Remote Similarity NPC216713
0.585 Remote Similarity NPC265605
0.585 Remote Similarity NPC48564
0.585 Remote Similarity NPC182570
0.5849 Remote Similarity NPC277157
0.5849 Remote Similarity NPC473868
0.5849 Remote Similarity NPC469766
0.5849 Remote Similarity NPC63157
0.5833 Remote Similarity NPC122141
0.5823 Remote Similarity NPC312092
0.5819 Remote Similarity NPC144114
0.5813 Remote Similarity NPC20144
0.5813 Remote Similarity NPC190296
0.5801 Remote Similarity NPC472289
0.5799 Remote Similarity NPC225018
0.5776 Remote Similarity NPC242556
0.5755 Remote Similarity NPC76540
0.5745 Remote Similarity NPC27802
0.5741 Remote Similarity NPC470440
0.5741 Remote Similarity NPC159856
0.5741 Remote Similarity NPC314372
0.5733 Remote Similarity NPC27740
0.5731 Remote Similarity NPC280864
0.5731 Remote Similarity NPC17751
0.5724 Remote Similarity NPC476566
0.5723 Remote Similarity NPC200214
0.5714 Remote Similarity NPC11863
0.5714 Remote Similarity NPC469308
0.5714 Remote Similarity NPC320863
0.5706 Remote Similarity NPC288838
0.5706 Remote Similarity NPC63545
0.5706 Remote Similarity NPC265710
0.5706 Remote Similarity NPC478186
0.5696 Remote Similarity NPC314102
0.5696 Remote Similarity NPC251722
0.5694 Remote Similarity NPC317031
0.5674 Remote Similarity NPC16659
0.5671 Remote Similarity NPC470111
0.5671 Remote Similarity NPC469811
0.5671 Remote Similarity NPC179787
0.5671 Remote Similarity NPC201380
0.5671 Remote Similarity NPC21605
0.5671 Remote Similarity NPC477134
0.5664 Remote Similarity NPC235843
0.5659 Remote Similarity NPC315822
0.5658 Remote Similarity NPC135488
0.5657 Remote Similarity NPC62995
0.565 Remote Similarity NPC240088
0.565 Remote Similarity NPC473380
0.5646 Remote Similarity NPC143603
0.5646 Remote Similarity NPC91958
0.5643 Remote Similarity NPC164802
0.564 Remote Similarity NPC195507
0.564 Remote Similarity NPC2165
0.5636 Remote Similarity NPC37548
0.5636 Remote Similarity NPC124005
0.5636 Remote Similarity NPC2272
0.5636 Remote Similarity NPC321911
0.5613 Remote Similarity NPC282398
0.561 Remote Similarity NPC316069
0.5602 Remote Similarity NPC40070
0.5602 Remote Similarity NPC105818
0.5602 Remote Similarity NPC53947
0.5602 Remote Similarity NPC33421
0.5602 Remote Similarity NPC24678
0.56 Remote Similarity NPC56856

  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 NPC75999 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
0.7692 Intermediate Similarity NPD9254 Phase 3
0.729 Intermediate Similarity NPD404 Discontinued
0.7226 Intermediate Similarity NPD2149 Clinical (unspecified phase)
0.7211 Intermediate Similarity NPD9724 Phase 1
0.7123 Intermediate Similarity NPD758 Approved
0.7086 Intermediate Similarity NPD176 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD174 Discontinued
0.6993 Remote Similarity NPD2662 Approved
0.6993 Remote Similarity NPD2128 Phase 1
0.6993 Remote Similarity NPD2660 Approved
0.6986 Remote Similarity NPD544 Clinical (unspecified phase)
0.6875 Remote Similarity NPD1601 Approved
0.6859 Remote Similarity NPD2927 Phase 3
0.6788 Remote Similarity NPD2315 Approved
0.6731 Remote Similarity NPD491 Approved
0.6707 Remote Similarity NPD3310 Approved
0.6687 Remote Similarity NPD418 Approved
0.6686 Remote Similarity NPD5463 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3629 Approved
0.6667 Remote Similarity NPD3630 Approved
0.6667 Remote Similarity NPD2301 Approved
0.6667 Remote Similarity NPD9270 Clinical (unspecified phase)
0.6645 Remote Similarity NPD162 Approved
0.6645 Remote Similarity NPD428 Approved
0.6645 Remote Similarity NPD427 Approved
0.6645 Remote Similarity NPD426 Approved
0.6626 Remote Similarity NPD773 Approved
0.6605 Remote Similarity NPD3889 Approved
0.659 Remote Similarity NPD2324 Approved
0.6588 Remote Similarity NPD1860 Approved
0.6584 Remote Similarity NPD1016 Phase 2
0.6584 Remote Similarity NPD1015 Phase 2
0.6571 Remote Similarity NPD6265 Discontinued
0.6568 Remote Similarity NPD1707 Approved
0.6568 Remote Similarity NPD1708 Approved
0.6564 Remote Similarity NPD1215 Discontinued
0.6564 Remote Similarity NPD4213 Clinical (unspecified phase)
0.6564 Remote Similarity NPD2478 Clinical (unspecified phase)
0.6564 Remote Similarity NPD6794 Approved
0.6564 Remote Similarity NPD2392 Clinical (unspecified phase)
0.6561 Remote Similarity NPD2524 Discontinued
0.6548 Remote Similarity NPD3409 Phase 1
0.6548 Remote Similarity NPD1167 Phase 3
0.6543 Remote Similarity NPD444 Approved
0.6536 Remote Similarity NPD4047 Discontinued
0.6529 Remote Similarity NPD1332 Clinical (unspecified phase)
0.6529 Remote Similarity NPD2111 Clinical (unspecified phase)
0.6517 Remote Similarity NPD4470 Phase 2
0.6512 Remote Similarity NPD5642 Approved
0.6509 Remote Similarity NPD1873 Clinical (unspecified phase)
0.6506 Remote Similarity NPD966 Clinical (unspecified phase)
0.6506 Remote Similarity NPD5324 Clinical (unspecified phase)
0.6503 Remote Similarity NPD1333 Phase 3
0.6503 Remote Similarity NPD1313 Approved
0.6503 Remote Similarity NPD509 Phase 3
0.6497 Remote Similarity NPD971 Clinical (unspecified phase)
0.6471 Remote Similarity NPD1637 Clinical (unspecified phase)
0.6471 Remote Similarity NPD412 Approved
0.6467 Remote Similarity NPD1569 Phase 2
0.6463 Remote Similarity NPD3361 Phase 1
0.6447 Remote Similarity NPD680 Discontinued
0.6446 Remote Similarity NPD3418 Clinical (unspecified phase)
0.6433 Remote Similarity NPD3512 Clinical (unspecified phase)
0.6424 Remote Similarity NPD2333 Discontinued
0.642 Remote Similarity NPD6074 Clinical (unspecified phase)
0.6416 Remote Similarity NPD5757 Discontinued
0.6407 Remote Similarity NPD5996 Clinical (unspecified phase)
0.6398 Remote Similarity NPD1869 Phase 2
0.6395 Remote Similarity NPD9305 Clinical (unspecified phase)
0.6391 Remote Similarity NPD1272 Clinical (unspecified phase)
0.6389 Remote Similarity NPD6264 Discontinued
0.6386 Remote Similarity NPD2875 Clinical (unspecified phase)
0.6384 Remote Similarity NPD2362 Approved
0.6384 Remote Similarity NPD2320 Discontinued
0.6369 Remote Similarity NPD924 Discontinued
0.6364 Remote Similarity NPD6761 Discontinued
0.6359 Remote Similarity NPD2736 Phase 1
0.6353 Remote Similarity NPD676 Discontinued
0.6348 Remote Similarity NPD4294 Phase 2
0.6347 Remote Similarity NPD1567 Clinical (unspecified phase)
0.6343 Remote Similarity NPD9099 Clinical (unspecified phase)
0.6343 Remote Similarity NPD9098 Phase 3
0.6337 Remote Similarity NPD5493 Clinical (unspecified phase)
0.6335 Remote Similarity NPD4595 Approved
0.6331 Remote Similarity NPD5943 Clinical (unspecified phase)
0.6328 Remote Similarity NPD2747 Clinical (unspecified phase)
0.6328 Remote Similarity NPD2839 Phase 2
0.6324 Remote Similarity NPD2735 Clinical (unspecified phase)
0.6316 Remote Similarity NPD1262 Discovery
0.6301 Remote Similarity NPD1887 Clinical (unspecified phase)
0.6294 Remote Similarity NPD5013 Approved
0.6292 Remote Similarity NPD5274 Clinical (unspecified phase)
0.6288 Remote Similarity NPD1728 Clinical (unspecified phase)
0.6284 Remote Similarity NPD3654 Approved
0.6278 Remote Similarity NPD3228 Phase 1
0.6272 Remote Similarity NPD7006 Approved
0.6258 Remote Similarity NPD1042 Clinical (unspecified phase)
0.6258 Remote Similarity NPD461 Approved
0.6257 Remote Similarity NPD1892 Phase 2
0.6257 Remote Similarity NPD3341 Clinical (unspecified phase)
0.6257 Remote Similarity NPD1893 Phase 2
0.625 Remote Similarity NPD1257 Approved
0.625 Remote Similarity NPD7884 Discontinued
0.6235 Remote Similarity NPD2150 Discontinued
0.6229 Remote Similarity NPD2963 Phase 1
0.6226 Remote Similarity NPD2102 Approved
0.6226 Remote Similarity NPD2104 Approved
0.6221 Remote Similarity NPD5962 Phase 2
0.622 Remote Similarity NPD1288 Clinical (unspecified phase)
0.6215 Remote Similarity NPD2352 Approved
0.6213 Remote Similarity NPD1037 Clinical (unspecified phase)
0.62 Remote Similarity NPD809 Discontinued
0.6199 Remote Similarity NPD2731 Phase 2
0.6199 Remote Similarity NPD2931 Phase 1
0.6199 Remote Similarity NPD2293 Phase 2
0.6196 Remote Similarity NPD5300 Clinical (unspecified phase)
0.6185 Remote Similarity NPD4649 Clinical (unspecified phase)
0.6184 Remote Similarity NPD2140 Approved
0.6184 Remote Similarity NPD2141 Approved
0.6184 Remote Similarity NPD2142 Approved
0.6178 Remote Similarity NPD5502 Approved
0.6178 Remote Similarity NPD5671 Approved
0.6178 Remote Similarity NPD5503 Approved
0.6163 Remote Similarity NPD40 Phase 2
0.6163 Remote Similarity NPD5730 Phase 2
0.6154 Remote Similarity NPD6827 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6828 Phase 2
0.6149 Remote Similarity NPD4441 Phase 2
0.6149 Remote Similarity NPD2103 Approved
0.6141 Remote Similarity NPD6151 Phase 2
0.6141 Remote Similarity NPD4142 Discontinued
0.6135 Remote Similarity NPD939 Clinical (unspecified phase)
0.6135 Remote Similarity NPD5971 Clinical (unspecified phase)
0.6133 Remote Similarity NPD2960 Clinical (unspecified phase)
0.6133 Remote Similarity NPD6278 Clinical (unspecified phase)
0.6133 Remote Similarity NPD264 Clinical (unspecified phase)
0.6127 Remote Similarity NPD702 Clinical (unspecified phase)
0.6118 Remote Similarity NPD3385 Approved
0.6115 Remote Similarity NPD2006 Phase 2
0.6111 Remote Similarity NPD4811 Discontinued
0.6111 Remote Similarity NPD2445 Approved
0.6111 Remote Similarity NPD2446 Approved
0.6101 Remote Similarity NPD1363 Phase 3
0.6099 Remote Similarity NPD5462 Discontinued
0.6093 Remote Similarity NPD9187 Approved
0.6092 Remote Similarity NPD1895 Discontinued
0.6089 Remote Similarity NPD2892 Phase 1
0.6087 Remote Similarity NPD2967 Phase 2
0.608 Remote Similarity NPD2724 Phase 1
0.6076 Remote Similarity NPD1988 Phase 1
0.6071 Remote Similarity NPD741 Approved
0.6071 Remote Similarity NPD761 Approved
0.6069 Remote Similarity NPD2930 Clinical (unspecified phase)
0.6066 Remote Similarity NPD3287 Clinical (unspecified phase)
0.6057 Remote Similarity NPD2138 Approved
0.6057 Remote Similarity NPD2137 Approved
0.6056 Remote Similarity NPD6577 Clinical (unspecified phase)
0.6054 Remote Similarity NPD9357 Approved
0.6048 Remote Similarity NPD5925 Phase 1
0.6047 Remote Similarity NPD2406 Clinical (unspecified phase)
0.6045 Remote Similarity NPD3913 Clinical (unspecified phase)
0.6045 Remote Similarity NPD2591 Phase 2
0.6045 Remote Similarity NPD2793 Discontinued
0.6045 Remote Similarity NPD3378 Clinical (unspecified phase)
0.6045 Remote Similarity NPD2409 Clinical (unspecified phase)
0.6045 Remote Similarity NPD4902 Discontinued
0.6043 Remote Similarity NPD5000 Phase 2
0.6042 Remote Similarity NPD306 Approved
0.6039 Remote Similarity NPD198 Clinical (unspecified phase)
0.6038 Remote Similarity NPD1364 Approved
0.6038 Remote Similarity NPD1365 Approved
0.6038 Remote Similarity NPD1366 Approved
0.6036 Remote Similarity NPD9582 Phase 3
0.6034 Remote Similarity NPD2818 Discontinued
0.6027 Remote Similarity NPD1561 Phase 2
0.6027 Remote Similarity NPD5787 Discontinued
0.6026 Remote Similarity NPD3475 Approved
0.6026 Remote Similarity NPD3476 Approved
0.6014 Remote Similarity NPD9396 Approved
0.6014 Remote Similarity NPD8840 Approved
0.6014 Remote Similarity NPD9392 Approved
0.6012 Remote Similarity NPD7111 Discontinued
0.6012 Remote Similarity NPD1917 Discontinued
0.6012 Remote Similarity NPD1002 Clinical (unspecified phase)
0.6 Remote Similarity NPD2330 Approved
0.6 Remote Similarity NPD5806 Clinical (unspecified phase)
0.6 Remote Similarity NPD45 Approved
0.6 Remote Similarity NPD2774 Clinical (unspecified phase)
0.6 Remote Similarity NPD6554 Approved
0.6 Remote Similarity NPD4568 Phase 2
0.5989 Remote Similarity NPD2364 Suspended
0.5989 Remote Similarity NPD5464 Approved
0.5988 Remote Similarity NPD9709 Approved
0.5988 Remote Similarity NPD9708 Approved
0.5988 Remote Similarity NPD2829 Clinical (unspecified phase)
0.5988 Remote Similarity NPD3799 Suspended
0.5978 Remote Similarity NPD5646 Phase 2
0.5978 Remote Similarity NPD1497 Phase 3
0.5973 Remote Similarity NPD9583 Approved
0.5968 Remote Similarity NPD3831 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