Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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Similar NPs/Drugs  

  Natural Product: NPC17160

*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
NPT91 Cell Line KB Homo sapiens MIC = 0.003 ug.mL-1 PMID[476195]
NPT1374 Cell Line WI-38 Homo sapiens IC50 > 1000.0 nM PMID[476197]
NPT306 Cell Line PC-3 Homo sapiens IC50 = 240.0 nM PMID[476197]
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 70.0 nM PMID[476197]
NPT79 Organism Bacillus subtilis Bacillus subtilis MIC = 0.8 ug.mL-1 PMID[476195]
NPT32 Organism Mus musculus Mus musculus LD50 = 10.7 mg.kg-1 PMID[476195]
NPT1373 Organism Rous sarcoma virus Rous sarcoma virus Inhibition = 30.0 % PMID[476195]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 2.5 nM PMID[476197]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 < 2.5 nM PMID[476197]
NPT20529 NON-MOLECULAR NON-PROTEIN TARGET n.a. IC50 = 500.0 nM PMID[476197]
NPT175 Organism Enterococcus faecalis Enterococcus faecalis MIC = 128.0 ug.mL-1 PMID[476197]
NPT18 Organism Pseudomonas aeruginosa Pseudomonas aeruginosa MIC = 128.0 ug.mL-1 PMID[476197]
NPT747 Organism Acinetobacter baumannii Acinetobacter baumannii MIC = 16.0 ug.mL-1 PMID[476197]
NPT173 Organism Klebsiella pneumoniae Klebsiella pneumoniae MIC = 32.0 ug.mL-1 PMID[476197]
NPT16 Organism Staphylococcus aureus Staphylococcus aureus MIC = 0.12 ug.mL-1 PMID[476197]
NPT19 Organism Escherichia coli Escherichia coli MIC = 16.0 ug.mL-1 PMID[476197]

☑ 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 NPC17160 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 NPC313720
0.7179 Intermediate Similarity NPC223590
0.7131 Intermediate Similarity NPC473667
0.7066 Intermediate Similarity NPC473486
0.7066 Intermediate Similarity NPC475316
0.7028 Intermediate Similarity NPC471778
0.7025 Intermediate Similarity NPC470631
0.7025 Intermediate Similarity NPC473781
0.7025 Intermediate Similarity NPC35390
0.7021 Intermediate Similarity NPC473837
0.7017 Intermediate Similarity NPC106593
0.6933 Remote Similarity NPC140311
0.6929 Remote Similarity NPC476436
0.691 Remote Similarity NPC25961
0.6857 Remote Similarity NPC476429
0.6856 Remote Similarity NPC136573
0.6856 Remote Similarity NPC176371
0.6842 Remote Similarity NPC90358
0.6842 Remote Similarity NPC107828
0.6842 Remote Similarity NPC317727
0.6842 Remote Similarity NPC154922
0.684 Remote Similarity NPC113455
0.6837 Remote Similarity NPC112336
0.6837 Remote Similarity NPC474814
0.6822 Remote Similarity NPC217903
0.6786 Remote Similarity NPC474059
0.6781 Remote Similarity NPC478075
0.678 Remote Similarity NPC116178
0.6778 Remote Similarity NPC313582
0.6759 Remote Similarity NPC120239
0.6747 Remote Similarity NPC314702
0.6725 Remote Similarity NPC112752
0.6725 Remote Similarity NPC311054
0.6714 Remote Similarity NPC199737
0.6694 Remote Similarity NPC473458
0.6681 Remote Similarity NPC321166
0.6681 Remote Similarity NPC475223
0.6667 Remote Similarity NPC476220
0.6667 Remote Similarity NPC160113
0.6667 Remote Similarity NPC21483
0.6667 Remote Similarity NPC251071
0.6667 Remote Similarity NPC198205
0.6653 Remote Similarity NPC477160
0.6652 Remote Similarity NPC246983
0.6652 Remote Similarity NPC475448
0.6638 Remote Similarity NPC476218
0.6638 Remote Similarity NPC108804
0.6638 Remote Similarity NPC476662
0.6627 Remote Similarity NPC304837
0.6627 Remote Similarity NPC476258
0.6625 Remote Similarity NPC234772
0.6622 Remote Similarity NPC295531
0.6609 Remote Similarity NPC198390
0.6609 Remote Similarity NPC1464
0.6606 Remote Similarity NPC474815
0.6598 Remote Similarity NPC180210
0.6598 Remote Similarity NPC478008
0.6598 Remote Similarity NPC328856
0.6598 Remote Similarity NPC478047
0.6598 Remote Similarity NPC321226
0.6598 Remote Similarity NPC478046
0.6598 Remote Similarity NPC314914
0.6596 Remote Similarity NPC314946
0.6595 Remote Similarity NPC476661
0.6595 Remote Similarity NPC477551
0.6594 Remote Similarity NPC476256
0.6594 Remote Similarity NPC259791
0.6594 Remote Similarity NPC476206
0.6594 Remote Similarity NPC476207
0.6594 Remote Similarity NPC469815
0.6594 Remote Similarity NPC476212
0.6594 Remote Similarity NPC469816
0.6594 Remote Similarity NPC476257
0.6594 Remote Similarity NPC476129
0.6594 Remote Similarity NPC476205
0.6582 Remote Similarity NPC476496
0.658 Remote Similarity NPC477550
0.658 Remote Similarity NPC477552
0.657 Remote Similarity NPC316368
0.657 Remote Similarity NPC284236
0.6568 Remote Similarity NPC198160
0.6559 Remote Similarity NPC471513
0.6557 Remote Similarity NPC329830
0.6556 Remote Similarity NPC478048
0.6552 Remote Similarity NPC42286
0.6545 Remote Similarity NPC477394
0.6543 Remote Similarity NPC288110
0.654 Remote Similarity NPC476495
0.654 Remote Similarity NPC106840
0.654 Remote Similarity NPC94687
0.6538 Remote Similarity NPC286135
0.6531 Remote Similarity NPC148124
0.6528 Remote Similarity NPC292143
0.6528 Remote Similarity NPC139506
0.6527 Remote Similarity NPC220241
0.6527 Remote Similarity NPC295479
0.6525 Remote Similarity NPC246303
0.6523 Remote Similarity NPC329932
0.652 Remote Similarity NPC329790
0.652 Remote Similarity NPC316405
0.6516 Remote Similarity NPC478007
0.6516 Remote Similarity NPC170101
0.6514 Remote Similarity NPC470971
0.6509 Remote Similarity NPC70290
0.6509 Remote Similarity NPC46744
0.6509 Remote Similarity NPC124302
0.6509 Remote Similarity NPC73020
0.6509 Remote Similarity NPC215098
0.6509 Remote Similarity NPC14622
0.6506 Remote Similarity NPC477397
0.6502 Remote Similarity NPC134702
0.6502 Remote Similarity NPC182853
0.65 Remote Similarity NPC127996
0.6498 Remote Similarity NPC326895
0.6496 Remote Similarity NPC232600
0.6496 Remote Similarity NPC472330
0.6496 Remote Similarity NPC316164
0.6496 Remote Similarity NPC472329
0.6494 Remote Similarity NPC125924
0.6492 Remote Similarity NPC248903
0.6491 Remote Similarity NPC283207
0.649 Remote Similarity NPC99724
0.649 Remote Similarity NPC118189
0.6483 Remote Similarity NPC133156
0.648 Remote Similarity NPC227033
0.6478 Remote Similarity NPC184195
0.6478 Remote Similarity NPC281470
0.6478 Remote Similarity NPC124690
0.6478 Remote Similarity NPC205
0.6478 Remote Similarity NPC122886
0.6478 Remote Similarity NPC166521
0.6478 Remote Similarity NPC172769
0.6468 Remote Similarity NPC328700
0.6468 Remote Similarity NPC119818
0.6468 Remote Similarity NPC2173
0.6468 Remote Similarity NPC202771
0.6457 Remote Similarity NPC151171
0.6456 Remote Similarity NPC246140
0.6456 Remote Similarity NPC195787
0.6453 Remote Similarity NPC314100
0.6453 Remote Similarity NPC226652
0.6453 Remote Similarity NPC120671
0.6453 Remote Similarity NPC313274
0.6453 Remote Similarity NPC72788
0.6452 Remote Similarity NPC26928
0.6452 Remote Similarity NPC285254
0.6445 Remote Similarity NPC469451
0.6445 Remote Similarity NPC469452
0.6444 Remote Similarity NPC469973
0.6444 Remote Similarity NPC46990
0.6435 Remote Similarity NPC108276
0.6435 Remote Similarity NPC163578
0.6434 Remote Similarity NPC471198
0.6429 Remote Similarity NPC314596
0.6429 Remote Similarity NPC212123
0.6423 Remote Similarity NPC76478
0.6419 Remote Similarity NPC5630
0.6415 Remote Similarity NPC191489
0.6414 Remote Similarity NPC314941
0.6411 Remote Similarity NPC19175
0.6408 Remote Similarity NPC222046
0.6407 Remote Similarity NPC94499
0.6405 Remote Similarity NPC30749
0.6405 Remote Similarity NPC315253
0.6404 Remote Similarity NPC473815
0.6402 Remote Similarity NPC257728
0.6402 Remote Similarity NPC285192
0.64 Remote Similarity NPC291305
0.6394 Remote Similarity NPC478010
0.6393 Remote Similarity NPC471197
0.6392 Remote Similarity NPC301501
0.6391 Remote Similarity NPC40539
0.6384 Remote Similarity NPC323858
0.6381 Remote Similarity NPC100734
0.6381 Remote Similarity NPC315634
0.6381 Remote Similarity NPC88923
0.6381 Remote Similarity NPC469722
0.6381 Remote Similarity NPC477395
0.6379 Remote Similarity NPC148391
0.6371 Remote Similarity NPC252156
0.6368 Remote Similarity NPC129624
0.6367 Remote Similarity NPC469450
0.6364 Remote Similarity NPC305542
0.6364 Remote Similarity NPC476467
0.6364 Remote Similarity NPC226708
0.6364 Remote Similarity NPC206109
0.6364 Remote Similarity NPC114039
0.636 Remote Similarity NPC134637
0.636 Remote Similarity NPC257266
0.636 Remote Similarity NPC317567
0.6357 Remote Similarity NPC315467
0.6356 Remote Similarity NPC128476
0.6349 Remote Similarity NPC474366
0.6345 Remote Similarity NPC231924
0.6345 Remote Similarity NPC87714
0.6341 Remote Similarity NPC475609
0.634 Remote Similarity NPC207239
0.6337 Remote Similarity NPC114468
0.6336 Remote Similarity NPC67401
0.6336 Remote Similarity NPC473800

  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 NPC17160 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
0.7569 Intermediate Similarity NPD4668 Phase 2
0.7327 Intermediate Similarity NPD4259 Approved
0.7327 Intermediate Similarity NPD4258 Approved
0.7175 Intermediate Similarity NPD5196 Approved
0.7175 Intermediate Similarity NPD5194 Approved
0.7175 Intermediate Similarity NPD5197 Approved
0.7067 Intermediate Similarity NPD6874 Approved
0.7032 Intermediate Similarity NPD3153 Approved
0.7032 Intermediate Similarity NPD3154 Approved
0.7 Intermediate Similarity NPD6973 Clinical (unspecified phase)
0.6937 Remote Similarity NPD5928 Phase 1
0.692 Remote Similarity NPD7292 Approved
0.6897 Remote Similarity NPD7300 Phase 3
0.6897 Remote Similarity NPD7302 Phase 3
0.6858 Remote Similarity NPD7880 Clinical (unspecified phase)
0.6842 Remote Similarity NPD5608 Approved
0.6842 Remote Similarity NPD5609 Approved
0.6824 Remote Similarity NPD6593 Clinical (unspecified phase)
0.6767 Remote Similarity NPD1294 Discontinued
0.6763 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6759 Remote Similarity NPD1913 Phase 1
0.6754 Remote Similarity NPD7282 Approved
0.6754 Remote Similarity NPD5195 Discontinued
0.6723 Remote Similarity NPD4562 Clinical (unspecified phase)
0.6723 Remote Similarity NPD4679 Discontinued
0.6722 Remote Similarity NPD3437 Discontinued
0.6696 Remote Similarity NPD5150 Phase 2
0.6695 Remote Similarity NPD4465 Phase 2
0.6695 Remote Similarity NPD4467 Phase 2
0.6654 Remote Similarity NPD8461 Discontinued
0.6653 Remote Similarity NPD5151 Clinical (unspecified phase)
0.6653 Remote Similarity NPD5433 Clinical (unspecified phase)
0.6653 Remote Similarity NPD7930 Approved
0.6639 Remote Similarity NPD3912 Discontinued
0.6639 Remote Similarity NPD7301 Phase 3
0.6638 Remote Similarity NPD7476 Discontinued
0.6627 Remote Similarity NPD4561 Discontinued
0.6624 Remote Similarity NPD7891 Discontinued
0.6622 Remote Similarity NPD5037 Approved
0.6622 Remote Similarity NPD5038 Approved
0.6596 Remote Similarity NPD6807 Phase 3
0.6596 Remote Similarity NPD8161 Suspended
0.6594 Remote Similarity NPD7256 Discontinued
0.6581 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6578 Remote Similarity NPD5036 Approved
0.657 Remote Similarity NPD7293 Approved
0.6567 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6564 Remote Similarity NPD7628 Phase 3
0.6564 Remote Similarity NPD7630 Phase 3
0.6564 Remote Similarity NPD7629 Clinical (unspecified phase)
0.656 Remote Similarity NPD1839 Phase 1
0.656 Remote Similarity NPD6723 Discontinued
0.6556 Remote Similarity NPD8149 Discontinued
0.6552 Remote Similarity NPD7565 Approved
0.6537 Remote Similarity NPD4605 Approved
0.6537 Remote Similarity NPD4604 Approved
0.6535 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6535 Remote Similarity NPD3808 Clinical (unspecified phase)
0.6529 Remote Similarity NPD3949 Clinical (unspecified phase)
0.6518 Remote Similarity NPD3253 Clinical (unspecified phase)
0.6516 Remote Similarity NPD2361 Approved
0.6509 Remote Similarity NPD4420 Approved
0.6504 Remote Similarity NPD7279 Phase 2
0.6504 Remote Similarity NPD7278 Phase 2
0.65 Remote Similarity NPD7827 Phase 1
0.6498 Remote Similarity NPD7584 Approved
0.6496 Remote Similarity NPD6238 Discontinued
0.6494 Remote Similarity NPD7922 Phase 1
0.648 Remote Similarity NPD8067 Phase 3
0.6478 Remote Similarity NPD4539 Phase 1
0.6471 Remote Similarity NPD2359 Approved
0.6468 Remote Similarity NPD8162 Phase 2
0.6468 Remote Similarity NPD5005 Approved
0.6468 Remote Similarity NPD8163 Clinical (unspecified phase)
0.6468 Remote Similarity NPD5006 Approved
0.6466 Remote Similarity NPD7238 Clinical (unspecified phase)
0.646 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6458 Remote Similarity NPD1945 Phase 1
0.645 Remote Similarity NPD8492 Approved
0.6444 Remote Similarity NPD4954 Approved
0.6444 Remote Similarity NPD5026 Approved
0.6444 Remote Similarity NPD36 Approved
0.6444 Remote Similarity NPD4955 Approved
0.6444 Remote Similarity NPD5034 Approved
0.6444 Remote Similarity NPD5028 Approved
0.6441 Remote Similarity NPD6620 Discovery
0.6441 Remote Similarity NPD7497 Discontinued
0.6429 Remote Similarity NPD6625 Approved
0.6429 Remote Similarity NPD7043 Discontinued
0.6426 Remote Similarity NPD8059 Phase 3
0.6426 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6419 Remote Similarity NPD6836 Approved
0.6415 Remote Similarity NPD7708 Approved
0.6414 Remote Similarity NPD8320 Phase 1
0.6414 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6414 Remote Similarity NPD8319 Approved
0.6408 Remote Similarity NPD2899 Discontinued
0.6407 Remote Similarity NPD5610 Approved
0.6405 Remote Similarity NPD4356 Discontinued
0.6402 Remote Similarity NPD7585 Approved
0.6402 Remote Similarity NPD4082 Approved
0.64 Remote Similarity NPD5031 Approved
0.64 Remote Similarity NPD5029 Approved
0.64 Remote Similarity NPD5030 Phase 2
0.64 Remote Similarity NPD5027 Approved
0.6398 Remote Similarity NPD6823 Phase 2
0.6386 Remote Similarity NPD7186 Phase 3
0.6381 Remote Similarity NPD7803 Approved
0.6375 Remote Similarity NPD6199 Discontinued
0.6371 Remote Similarity NPD7064 Clinical (unspecified phase)
0.6371 Remote Similarity NPD5488 Discontinued
0.6371 Remote Similarity NPD6480 Clinical (unspecified phase)
0.6364 Remote Similarity NPD5968 Phase 3
0.6364 Remote Similarity NPD7570 Approved
0.6364 Remote Similarity NPD5937 Approved
0.6364 Remote Similarity NPD7569 Approved
0.636 Remote Similarity NPD7583 Approved
0.636 Remote Similarity NPD8367 Approved
0.6356 Remote Similarity NPD5445 Approved
0.6356 Remote Similarity NPD5506 Approved
0.6356 Remote Similarity NPD5507 Approved
0.6352 Remote Similarity NPD5411 Discontinued
0.6352 Remote Similarity NPD3964 Approved
0.6351 Remote Similarity NPD2246 Approved
0.6351 Remote Similarity NPD2248 Approved
0.6348 Remote Similarity NPD5896 Clinical (unspecified phase)
0.6347 Remote Similarity NPD6315 Phase 2
0.634 Remote Similarity NPD7811 Phase 3
0.634 Remote Similarity NPD7810 Phase 3
0.6336 Remote Similarity NPD6214 Clinical (unspecified phase)
0.6336 Remote Similarity NPD6213 Phase 3
0.6336 Remote Similarity NPD6212 Phase 3
0.6329 Remote Similarity NPD7627 Approved
0.6329 Remote Similarity NPD7626 Approved
0.6329 Remote Similarity NPD7071 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7039 Approved
0.6327 Remote Similarity NPD7038 Approved
0.6322 Remote Similarity NPD7801 Approved
0.6322 Remote Similarity NPD4493 Discontinued
0.6321 Remote Similarity NPD7528 Approved
0.632 Remote Similarity NPD3263 Phase 3
0.632 Remote Similarity NPD5871 Discontinued
0.6316 Remote Similarity NPD7956 Approved
0.6316 Remote Similarity NPD6853 Approved
0.6316 Remote Similarity NPD8167 Discontinued
0.6316 Remote Similarity NPD7955 Approved
0.6316 Remote Similarity NPD6851 Approved
0.6309 Remote Similarity NPD6535 Approved
0.6309 Remote Similarity NPD6534 Approved
0.6304 Remote Similarity NPD7560 Approved
0.6301 Remote Similarity NPD5632 Approved
0.6298 Remote Similarity NPD7699 Phase 2
0.6298 Remote Similarity NPD7700 Phase 2
0.6295 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6288 Remote Similarity NPD5532 Phase 2
0.6281 Remote Similarity NPD5860 Discontinued
0.6279 Remote Similarity NPD2649 Approved
0.6279 Remote Similarity NPD2651 Approved
0.6276 Remote Similarity NPD6644 Discontinued
0.6272 Remote Similarity NPD8310 Clinical (unspecified phase)
0.6267 Remote Similarity NPD5498 Phase 2
0.6266 Remote Similarity NPD7262 Phase 1
0.6266 Remote Similarity NPD7701 Phase 2
0.6266 Remote Similarity NPD4022 Approved
0.6266 Remote Similarity NPD3472 Approved
0.6261 Remote Similarity NPD4951 Discontinued
0.6255 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6255 Remote Similarity NPD6621 Clinical (unspecified phase)
0.625 Remote Similarity NPD3783 Clinical (unspecified phase)
0.625 Remote Similarity NPD7283 Approved
0.625 Remote Similarity NPD7999 Approved
0.625 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6245 Remote Similarity NPD6781 Approved
0.6245 Remote Similarity NPD6776 Approved
0.6245 Remote Similarity NPD6780 Approved
0.6245 Remote Similarity NPD6777 Approved
0.6245 Remote Similarity NPD6782 Approved
0.6245 Remote Similarity NPD6779 Approved
0.6245 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6245 Remote Similarity NPD6778 Approved
0.6233 Remote Similarity NPD4083 Discontinued
0.623 Remote Similarity NPD4492 Approved
0.623 Remote Similarity NPD7225 Discontinued
0.623 Remote Similarity NPD4494 Approved
0.623 Remote Similarity NPD8469 Approved
0.6228 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6221 Remote Similarity NPD2672 Discontinued
0.6216 Remote Similarity NPD7417 Discontinued
0.6216 Remote Similarity NPD2249 Approved
0.6216 Remote Similarity NPD2247 Approved
0.6214 Remote Similarity NPD3372 Discontinued
0.6213 Remote Similarity NPD8249 Clinical (unspecified phase)
0.6211 Remote Similarity NPD6297 Approved
0.621 Remote Similarity NPD3556 Approved
0.621 Remote Similarity NPD3558 Approved
0.621 Remote Similarity NPD3560 Approved
0.621 Remote Similarity NPD3557 Approved
0.621 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6205 Remote Similarity NPD5997 Discontinued
0.6205 Remote Similarity NPD4575 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