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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC180210

*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
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 8.0 ug.mL-1 PMID[558469]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 32.0 ug.mL-1 PMID[558469]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 1.0 ug.mL-1 PMID[558469]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 4.0 ug.mL-1 PMID[558469]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC < 128.0 ug.mL-1 PMID[558469]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC < 128.0 ug.mL-1 PMID[558469]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 16.0 ug.mL-1 PMID[558469]
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC = 0.5 ug.mL-1 PMID[558469]

☑ 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 NPC180210 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
1.0 High Similarity NPC478047
1.0 High Similarity NPC478046
1.0 High Similarity NPC328856
1.0 High Similarity NPC321226
1.0 High Similarity NPC314914
0.9948 High Similarity NPC284236
0.9948 High Similarity NPC316368
0.9948 High Similarity NPC478048
0.9846 High Similarity NPC170101
0.8057 Intermediate Similarity NPC315253
0.8039 Intermediate Similarity NPC42286
0.8009 Intermediate Similarity NPC316292
0.7981 Intermediate Similarity NPC314946
0.7979 Intermediate Similarity NPC178281
0.7933 Intermediate Similarity NPC314941
0.7897 Intermediate Similarity NPC63470
0.7876 Intermediate Similarity NPC146837
0.7876 Intermediate Similarity NPC212099
0.7876 Intermediate Similarity NPC101116
0.7876 Intermediate Similarity NPC278329
0.7828 Intermediate Similarity NPC315914
0.7826 Intermediate Similarity NPC313274
0.782 Intermediate Similarity NPC315889
0.7816 Intermediate Similarity NPC14622
0.7816 Intermediate Similarity NPC46744
0.7816 Intermediate Similarity NPC215098
0.7816 Intermediate Similarity NPC316412
0.7816 Intermediate Similarity NPC70290
0.7816 Intermediate Similarity NPC315351
0.7816 Intermediate Similarity NPC73020
0.7816 Intermediate Similarity NPC124302
0.7788 Intermediate Similarity NPC316164
0.7778 Intermediate Similarity NPC313453
0.7766 Intermediate Similarity NPC246274
0.7742 Intermediate Similarity NPC313582
0.774 Intermediate Similarity NPC261012
0.774 Intermediate Similarity NPC314100
0.774 Intermediate Similarity NPC72788
0.774 Intermediate Similarity NPC109403
0.774 Intermediate Similarity NPC226652
0.774 Intermediate Similarity NPC120671
0.774 Intermediate Similarity NPC314738
0.7739 Intermediate Similarity NPC85368
0.7739 Intermediate Similarity NPC203751
0.7736 Intermediate Similarity NPC257728
0.7729 Intermediate Similarity NPC83019
0.7723 Intermediate Similarity NPC477860
0.7723 Intermediate Similarity NPC475161
0.77 Intermediate Similarity NPC223735
0.77 Intermediate Similarity NPC307754
0.77 Intermediate Similarity NPC68381
0.77 Intermediate Similarity NPC186800
0.77 Intermediate Similarity NPC470667
0.77 Intermediate Similarity NPC153365
0.7689 Intermediate Similarity NPC257266
0.7688 Intermediate Similarity NPC315619
0.7681 Intermediate Similarity NPC204580
0.7667 Intermediate Similarity NPC202771
0.7667 Intermediate Similarity NPC328700
0.7667 Intermediate Similarity NPC119818
0.7667 Intermediate Similarity NPC2173
0.7662 Intermediate Similarity NPC475246
0.7662 Intermediate Similarity NPC475233
0.7662 Intermediate Similarity NPC289876
0.7662 Intermediate Similarity NPC102053
0.765 Intermediate Similarity NPC199357
0.7647 Intermediate Similarity NPC469437
0.7647 Intermediate Similarity NPC252156
0.7642 Intermediate Similarity NPC80472
0.7612 Intermediate Similarity NPC3718
0.7606 Intermediate Similarity NPC314596
0.7602 Intermediate Similarity NPC216752
0.76 Intermediate Similarity NPC111536
0.76 Intermediate Similarity NPC5029
0.76 Intermediate Similarity NPC271385
0.76 Intermediate Similarity NPC30432
0.76 Intermediate Similarity NPC76128
0.7588 Intermediate Similarity NPC191653
0.7586 Intermediate Similarity NPC58538
0.7586 Intermediate Similarity NPC153578
0.7586 Intermediate Similarity NPC277710
0.7586 Intermediate Similarity NPC114257
0.7586 Intermediate Similarity NPC299149
0.7574 Intermediate Similarity NPC92403
0.7574 Intermediate Similarity NPC46958
0.7574 Intermediate Similarity NPC170018
0.7574 Intermediate Similarity NPC66820
0.7574 Intermediate Similarity NPC314489
0.7574 Intermediate Similarity NPC76112
0.7574 Intermediate Similarity NPC198893
0.7574 Intermediate Similarity NPC232818
0.7573 Intermediate Similarity NPC226708
0.7573 Intermediate Similarity NPC105591
0.7562 Intermediate Similarity NPC98776
0.7561 Intermediate Similarity NPC166979
0.755 Intermediate Similarity NPC298778
0.7549 Intermediate Similarity NPC197357
0.7549 Intermediate Similarity NPC85316
0.7548 Intermediate Similarity NPC33256
0.7536 Intermediate Similarity NPC205721
0.7533 Intermediate Similarity NPC185031
0.7525 Intermediate Similarity NPC470454
0.7525 Intermediate Similarity NPC63105
0.7525 Intermediate Similarity NPC199533
0.7513 Intermediate Similarity NPC187934
0.7513 Intermediate Similarity NPC97637
0.75 Intermediate Similarity NPC286135
0.75 Intermediate Similarity NPC245059
0.75 Intermediate Similarity NPC84494
0.75 Intermediate Similarity NPC259905
0.75 Intermediate Similarity NPC222455
0.75 Intermediate Similarity NPC314672
0.7487 Intermediate Similarity NPC208651
0.7487 Intermediate Similarity NPC206641
0.7476 Intermediate Similarity NPC224557
0.7476 Intermediate Similarity NPC292706
0.7475 Intermediate Similarity NPC472054
0.7475 Intermediate Similarity NPC213052
0.7475 Intermediate Similarity NPC17432
0.7463 Intermediate Similarity NPC470448
0.7463 Intermediate Similarity NPC470452
0.7463 Intermediate Similarity NPC164047
0.7463 Intermediate Similarity NPC470453
0.7463 Intermediate Similarity NPC18306
0.7452 Intermediate Similarity NPC94499
0.7445 Intermediate Similarity NPC211215
0.7441 Intermediate Similarity NPC207239
0.744 Intermediate Similarity NPC87583
0.7438 Intermediate Similarity NPC474345
0.7437 Intermediate Similarity NPC478022
0.7437 Intermediate Similarity NPC478026
0.7437 Intermediate Similarity NPC478020
0.7437 Intermediate Similarity NPC478045
0.7437 Intermediate Similarity NPC99216
0.7436 Intermediate Similarity NPC148323
0.7436 Intermediate Similarity NPC283480
0.7427 Intermediate Similarity NPC478001
0.7416 Intermediate Similarity NPC469815
0.7416 Intermediate Similarity NPC469816
0.7415 Intermediate Similarity NPC212290
0.7411 Intermediate Similarity NPC328093
0.7406 Intermediate Similarity NPC108487
0.74 Intermediate Similarity NPC178851
0.7398 Intermediate Similarity NPC177742
0.7398 Intermediate Similarity NPC29552
0.7393 Intermediate Similarity NPC314020
0.7389 Intermediate Similarity NPC309692
0.7385 Intermediate Similarity NPC3449
0.7385 Intermediate Similarity NPC174599
0.7385 Intermediate Similarity NPC192219
0.7385 Intermediate Similarity NPC82190
0.7381 Intermediate Similarity NPC308895
0.7373 Intermediate Similarity NPC46990
0.736 Intermediate Similarity NPC53139
0.7358 Intermediate Similarity NPC267414
0.7356 Intermediate Similarity NPC241847
0.7353 Intermediate Similarity NPC146803
0.7353 Intermediate Similarity NPC193377
0.735 Intermediate Similarity NPC474301
0.7346 Intermediate Similarity NPC24228
0.7343 Intermediate Similarity NPC475662
0.7343 Intermediate Similarity NPC473631
0.7343 Intermediate Similarity NPC162694
0.7343 Intermediate Similarity NPC293227
0.7343 Intermediate Similarity NPC473717
0.734 Intermediate Similarity NPC478002
0.734 Intermediate Similarity NPC183441
0.7337 Intermediate Similarity NPC22324
0.7336 Intermediate Similarity NPC131405
0.7333 Intermediate Similarity NPC470331
0.7333 Intermediate Similarity NPC205172
0.7333 Intermediate Similarity NPC185103
0.7333 Intermediate Similarity NPC209393
0.7327 Intermediate Similarity NPC473202
0.7324 Intermediate Similarity NPC133775
0.7321 Intermediate Similarity NPC174486
0.7317 Intermediate Similarity NPC312630
0.7317 Intermediate Similarity NPC324220
0.7308 Intermediate Similarity NPC141440
0.7299 Intermediate Similarity NPC48474
0.7299 Intermediate Similarity NPC125924
0.7299 Intermediate Similarity NPC477258
0.7295 Intermediate Similarity NPC315221
0.7291 Intermediate Similarity NPC76047
0.7291 Intermediate Similarity NPC52598
0.7291 Intermediate Similarity NPC478021
0.7289 Intermediate Similarity NPC148124
0.7282 Intermediate Similarity NPC478000
0.7282 Intermediate Similarity NPC47191
0.7277 Intermediate Similarity NPC298847
0.7273 Intermediate Similarity NPC475220
0.7273 Intermediate Similarity NPC221140
0.7273 Intermediate Similarity NPC475352
0.7273 Intermediate Similarity NPC231475
0.7273 Intermediate Similarity NPC57072
0.7273 Intermediate Similarity NPC229817
0.7273 Intermediate Similarity NPC473686
0.7268 Intermediate Similarity NPC27887
0.726 Intermediate Similarity NPC313452
0.7259 Intermediate Similarity NPC478027

  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 NPC180210 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
0.8131 Intermediate Similarity NPD8155 Clinical (unspecified phase)
0.8077 Intermediate Similarity NPD7701 Phase 2
0.7933 Intermediate Similarity NPD8320 Phase 1
0.7933 Intermediate Similarity NPD8319 Approved
0.7816 Intermediate Similarity NPD4420 Approved
0.7773 Intermediate Similarity NPD7584 Approved
0.774 Intermediate Similarity NPD6779 Approved
0.774 Intermediate Similarity NPD6780 Approved
0.774 Intermediate Similarity NPD6781 Approved
0.774 Intermediate Similarity NPD6778 Approved
0.774 Intermediate Similarity NPD6782 Approved
0.774 Intermediate Similarity NPD6777 Approved
0.774 Intermediate Similarity NPD6776 Approved
0.7736 Intermediate Similarity NPD7585 Approved
0.771 Intermediate Similarity NPD7783 Phase 2
0.771 Intermediate Similarity NPD7782 Clinical (unspecified phase)
0.7689 Intermediate Similarity NPD7583 Approved
0.7667 Intermediate Similarity NPD5005 Approved
0.7667 Intermediate Similarity NPD5006 Approved
0.7664 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7664 Intermediate Similarity NPD7874 Approved
0.763 Intermediate Similarity NPD7698 Approved
0.763 Intermediate Similarity NPD7696 Phase 3
0.763 Intermediate Similarity NPD7697 Approved
0.7617 Intermediate Similarity NPD8151 Discontinued
0.761 Intermediate Similarity NPD3808 Clinical (unspecified phase)
0.7594 Intermediate Similarity NPD7871 Phase 2
0.7594 Intermediate Similarity NPD7870 Phase 2
0.7574 Intermediate Similarity NPD8313 Approved
0.7574 Intermediate Similarity NPD8312 Approved
0.7568 Intermediate Similarity NPD5619 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD8058 Clinical (unspecified phase)
0.7545 Intermediate Similarity NPD8059 Phase 3
0.7525 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7524 Intermediate Similarity NPD8285 Discontinued
0.7523 Intermediate Similarity NPD7930 Approved
0.75 Intermediate Similarity NPD6823 Phase 2
0.75 Intermediate Similarity NPD6535 Approved
0.75 Intermediate Similarity NPD6534 Approved
0.7477 Intermediate Similarity NPD7211 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD7801 Approved
0.7465 Intermediate Similarity NPD7435 Discontinued
0.7452 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7452 Intermediate Similarity NPD6212 Phase 3
0.7452 Intermediate Similarity NPD6213 Phase 3
0.7404 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7395 Intermediate Similarity NPD7999 Approved
0.7393 Intermediate Similarity NPD7700 Phase 2
0.7393 Intermediate Similarity NPD7699 Phase 2
0.7376 Intermediate Similarity NPD8404 Phase 2
0.7358 Intermediate Similarity NPD7565 Approved
0.7308 Intermediate Similarity NPD7235 Clinical (unspecified phase)
0.7304 Intermediate Similarity NPD6559 Discontinued
0.7277 Intermediate Similarity NPD7177 Discontinued
0.7269 Intermediate Similarity NPD8491 Approved
0.725 Intermediate Similarity NPD5711 Approved
0.725 Intermediate Similarity NPD5710 Approved
0.7244 Intermediate Similarity NPD8366 Approved
0.7243 Intermediate Similarity NPD7501 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD8461 Discontinued
0.7212 Intermediate Similarity NPD6997 Phase 2
0.7168 Intermediate Similarity NPD7907 Approved
0.7162 Intermediate Similarity NPD8469 Approved
0.7143 Intermediate Similarity NPD5889 Approved
0.7143 Intermediate Similarity NPD5890 Approved
0.7137 Intermediate Similarity NPD7048 Phase 3
0.7136 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD4361 Phase 2
0.7136 Intermediate Similarity NPD7667 Clinical (unspecified phase)
0.7136 Intermediate Similarity NPD4362 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.7116 Intermediate Similarity NPD6874 Approved
0.7108 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD3818 Discontinued
0.7107 Intermediate Similarity NPD6844 Discontinued
0.7103 Intermediate Similarity NPD7238 Clinical (unspecified phase)
0.708 Intermediate Similarity NPD4111 Phase 1
0.708 Intermediate Similarity NPD4665 Approved
0.7073 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7051 Intermediate Similarity NPD3450 Approved
0.7051 Intermediate Similarity NPD3452 Approved
0.7051 Intermediate Similarity NPD2493 Approved
0.7051 Intermediate Similarity NPD2494 Approved
0.705 Intermediate Similarity NPD8005 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD3863 Clinical (unspecified phase)
0.7048 Intermediate Similarity NPD8150 Discontinued
0.7041 Intermediate Similarity NPD3226 Approved
0.7037 Intermediate Similarity NPD7237 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD7810 Phase 3
0.7037 Intermediate Similarity NPD7811 Phase 3
0.7009 Intermediate Similarity NPD6625 Approved
0.7009 Intermediate Similarity NPD4363 Phase 3
0.7009 Intermediate Similarity NPD4360 Phase 2
0.7005 Intermediate Similarity NPD6585 Discontinued
0.6996 Remote Similarity NPD5676 Approved
0.699 Remote Similarity NPD3050 Clinical (unspecified phase)
0.699 Remote Similarity NPD7054 Approved
0.6983 Remote Similarity NPD8153 Approved
0.6983 Remote Similarity NPD8152 Approved
0.698 Remote Similarity NPD4666 Phase 3
0.6974 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6961 Remote Similarity NPD5242 Approved
0.6957 Remote Similarity NPD7074 Phase 3
0.6957 Remote Similarity NPD7472 Approved
0.6955 Remote Similarity NPD4583 Approved
0.6955 Remote Similarity NPD4582 Approved
0.6944 Remote Similarity NPD2973 Approved
0.6944 Remote Similarity NPD2975 Approved
0.6944 Remote Similarity NPD2974 Approved
0.6941 Remote Similarity NPD3057 Approved
0.6938 Remote Similarity NPD5034 Approved
0.6938 Remote Similarity NPD4955 Approved
0.6938 Remote Similarity NPD36 Approved
0.6938 Remote Similarity NPD5028 Approved
0.6938 Remote Similarity NPD4338 Clinical (unspecified phase)
0.6938 Remote Similarity NPD4954 Approved
0.6938 Remote Similarity NPD5026 Approved
0.6931 Remote Similarity NPD5709 Phase 3
0.6927 Remote Similarity NPD5457 Discontinued
0.6927 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6923 Remote Similarity NPD8067 Phase 3
0.6923 Remote Similarity NPD3823 Discontinued
0.6923 Remote Similarity NPD6797 Phase 2
0.6909 Remote Similarity NPD4004 Approved
0.6909 Remote Similarity NPD4002 Approved
0.6893 Remote Similarity NPD3446 Phase 1
0.689 Remote Similarity NPD7038 Approved
0.689 Remote Similarity NPD5030 Phase 2
0.689 Remote Similarity NPD7039 Approved
0.689 Remote Similarity NPD7251 Discontinued
0.6887 Remote Similarity NPD5037 Approved
0.6887 Remote Similarity NPD5038 Approved
0.6869 Remote Similarity NPD6591 Clinical (unspecified phase)
0.6864 Remote Similarity NPD3533 Approved
0.6864 Remote Similarity NPD2972 Approved
0.6864 Remote Similarity NPD3448 Approved
0.6864 Remote Similarity NPD2491 Approved
0.6857 Remote Similarity NPD7808 Phase 3
0.6849 Remote Similarity NPD4580 Approved
0.6849 Remote Similarity NPD4107 Approved
0.6847 Remote Similarity NPD8161 Suspended
0.6845 Remote Similarity NPD4575 Clinical (unspecified phase)
0.684 Remote Similarity NPD5036 Approved
0.6834 Remote Similarity NPD4380 Phase 2
0.6833 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6824 Remote Similarity NPD7186 Phase 3
0.6823 Remote Similarity NPD2346 Discontinued
0.6822 Remote Similarity NPD8361 Approved
0.6822 Remote Similarity NPD8360 Approved
0.6818 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6816 Remote Similarity NPD7819 Suspended
0.6802 Remote Similarity NPD6090 Discontinued
0.6802 Remote Similarity NPD8492 Approved
0.68 Remote Similarity NPD6386 Approved
0.68 Remote Similarity NPD6385 Approved
0.6798 Remote Similarity NPD7075 Discontinued
0.6798 Remote Similarity NPD7047 Phase 3
0.6791 Remote Similarity NPD2490 Approved
0.6791 Remote Similarity NPD2488 Approved
0.6787 Remote Similarity NPD8162 Phase 2
0.6787 Remote Similarity NPD6863 Phase 2
0.6787 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6786 Remote Similarity NPD6593 Clinical (unspecified phase)
0.6784 Remote Similarity NPD2651 Approved
0.6784 Remote Similarity NPD2649 Approved
0.6782 Remote Similarity NPD5402 Approved
0.6782 Remote Similarity NPD5616 Clinical (unspecified phase)
0.678 Remote Similarity NPD6959 Discontinued
0.6776 Remote Similarity NPD8367 Approved
0.6769 Remote Similarity NPD3295 Clinical (unspecified phase)
0.6763 Remote Similarity NPD7784 Clinical (unspecified phase)
0.6759 Remote Similarity NPD7296 Approved
0.6759 Remote Similarity NPD5968 Phase 3
0.6748 Remote Similarity NPD6232 Discontinued
0.6748 Remote Similarity NPD6808 Phase 2
0.6746 Remote Similarity NPD5844 Phase 1
0.6744 Remote Similarity NPD6836 Approved
0.6744 Remote Similarity NPD8435 Approved
0.6742 Remote Similarity NPD4482 Phase 3
0.6731 Remote Similarity NPD7473 Discontinued
0.6714 Remote Similarity NPD5441 Clinical (unspecified phase)
0.6714 Remote Similarity NPD7090 Clinical (unspecified phase)
0.6711 Remote Similarity NPD4859 Phase 1
0.67 Remote Similarity NPD7318 Phase 3
0.6699 Remote Similarity NPD7228 Approved
0.6699 Remote Similarity NPD5940 Clinical (unspecified phase)
0.6699 Remote Similarity NPD3751 Discontinued
0.6698 Remote Similarity NPD7906 Approved
0.6697 Remote Similarity NPD8486 Clinical (unspecified phase)
0.6696 Remote Similarity NPD1945 Phase 1
0.6695 Remote Similarity NPD7654 Discontinued
0.6684 Remote Similarity NPD6032 Approved
0.6683 Remote Similarity NPD6801 Discontinued
0.6667 Remote Similarity NPD4661 Approved
0.6667 Remote Similarity NPD4662 Approved
0.6667 Remote Similarity NPD7476 Discontinued
0.6667 Remote Similarity NPD7827 Phase 1
0.6652 Remote Similarity NPD3298 Approved
0.6651 Remote Similarity NPD8424 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