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: NPC313352

*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
NPT5875 Individual Protein Dopamine transporter Mus musculus ED50 = 21.0 mg.kg-1 PMID[482661]
NPT1073 Individual Protein Dopamine transporter Rattus norvegicus EDmin = 5.2 mg kg-1 PMID[482661]
NPT32 Organism Mus musculus Mus musculus LD50 = 830.0 mg.kg-1 PMID[482661]
NPT32 Organism Mus musculus Mus musculus ED50 = 4.8 mg.kg-1 PMID[482661]
NPT32 Organism Mus musculus Mus musculus ED50 = 0.6 mg.kg-1 PMID[482661]
NPT32 Organism Mus musculus Mus musculus EDmin = 10.0 mg kg-1 PMID[482661]
NPT32 Organism Mus musculus Mus musculus EDmin = 3.0 mg kg-1 PMID[482661]
NPT32 Organism Mus musculus Mus musculus EDmin = 20.0 mg kg-1 PMID[482661]
NPT1403 Organism Felis catus Felis catus EDmin = 0.5 mg kg-1 PMID[482661]
NPT29 Organism Rattus norvegicus Rattus norvegicus Concentration = 0.00000067 M l-1 PMID[482661]
NPT29 Organism Rattus norvegicus Rattus norvegicus Concentration = 0.000000009 M l-1 PMID[482661]

☑ 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 NPC313352 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
0.7305 Intermediate Similarity NPC478079
0.705 Intermediate Similarity NPC317564
0.6977 Remote Similarity NPC291610
0.6913 Remote Similarity NPC325599
0.6906 Remote Similarity NPC264580
0.6887 Remote Similarity NPC243162
0.6848 Remote Similarity NPC116961
0.6761 Remote Similarity NPC475915
0.6732 Remote Similarity NPC22082
0.6732 Remote Similarity NPC315348
0.6732 Remote Similarity NPC32002
0.6732 Remote Similarity NPC186284
0.6692 Remote Similarity NPC313810
0.6667 Remote Similarity NPC320656
0.6667 Remote Similarity NPC470926
0.6624 Remote Similarity NPC264589
0.6596 Remote Similarity NPC192209
0.6561 Remote Similarity NPC116519
0.6549 Remote Similarity NPC228515
0.6547 Remote Similarity NPC187036
0.6519 Remote Similarity NPC472100
0.6503 Remote Similarity NPC477156
0.6503 Remote Similarity NPC477157
0.6486 Remote Similarity NPC476950
0.6471 Remote Similarity NPC79618
0.6466 Remote Similarity NPC239854
0.6458 Remote Similarity NPC316582
0.6457 Remote Similarity NPC78154
0.6444 Remote Similarity NPC474559
0.6418 Remote Similarity NPC471310
0.6414 Remote Similarity NPC314192
0.6364 Remote Similarity NPC313449
0.6358 Remote Similarity NPC475763
0.6357 Remote Similarity NPC108800
0.6346 Remote Similarity NPC130251
0.6341 Remote Similarity NPC473297
0.6338 Remote Similarity NPC288232
0.6333 Remote Similarity NPC101372
0.6327 Remote Similarity NPC328683
0.6327 Remote Similarity NPC283130
0.6312 Remote Similarity NPC296163
0.6309 Remote Similarity NPC252794
0.6304 Remote Similarity NPC302790
0.6304 Remote Similarity NPC77294
0.6303 Remote Similarity NPC476464
0.6289 Remote Similarity NPC472103
0.626 Remote Similarity NPC329430
0.6258 Remote Similarity NPC243756
0.6258 Remote Similarity NPC154602
0.6235 Remote Similarity NPC109787
0.6232 Remote Similarity NPC434
0.6228 Remote Similarity NPC6436
0.6211 Remote Similarity NPC469735
0.6209 Remote Similarity NPC53044
0.6203 Remote Similarity NPC104483
0.6194 Remote Similarity NPC323726
0.619 Remote Similarity NPC477158
0.619 Remote Similarity NPC225319
0.6187 Remote Similarity NPC164802
0.6185 Remote Similarity NPC473880
0.6178 Remote Similarity NPC471312
0.6173 Remote Similarity NPC212799
0.6173 Remote Similarity NPC469740
0.6168 Remote Similarity NPC153694
0.6168 Remote Similarity NPC211525
0.616 Remote Similarity NPC104070
0.6159 Remote Similarity NPC33421
0.6154 Remote Similarity NPC205652
0.6154 Remote Similarity NPC99632
0.6154 Remote Similarity NPC471123
0.6154 Remote Similarity NPC282339
0.6131 Remote Similarity NPC310403
0.6131 Remote Similarity NPC263709
0.6131 Remote Similarity NPC243673
0.6131 Remote Similarity NPC148468
0.6131 Remote Similarity NPC97380
0.6131 Remote Similarity NPC63210
0.6111 Remote Similarity NPC470579
0.6108 Remote Similarity NPC51054
0.6101 Remote Similarity NPC301760
0.6098 Remote Similarity NPC318086
0.6087 Remote Similarity NPC477890
0.6087 Remote Similarity NPC311330
0.6082 Remote Similarity NPC475420
0.6081 Remote Similarity NPC257490
0.608 Remote Similarity NPC68354
0.6078 Remote Similarity NPC226662
0.6076 Remote Similarity NPC314102
0.6076 Remote Similarity NPC251722
0.6071 Remote Similarity NPC104345
0.6069 Remote Similarity NPC147957
0.6062 Remote Similarity NPC477155
0.6061 Remote Similarity NPC206592
0.6061 Remote Similarity NPC66936
0.6059 Remote Similarity NPC472120
0.6059 Remote Similarity NPC472101
0.6057 Remote Similarity NPC475097
0.6057 Remote Similarity NPC37423
0.6057 Remote Similarity NPC275305
0.6054 Remote Similarity NPC226143
0.6048 Remote Similarity NPC161827
0.6047 Remote Similarity NPC278887
0.6042 Remote Similarity NPC470550
0.6042 Remote Similarity NPC471318
0.6037 Remote Similarity NPC321617
0.6036 Remote Similarity NPC193410
0.6036 Remote Similarity NPC36495
0.6034 Remote Similarity NPC19679
0.6031 Remote Similarity NPC245259
0.6026 Remote Similarity NPC184437
0.6026 Remote Similarity NPC325013
0.6025 Remote Similarity NPC469537
0.6024 Remote Similarity NPC285381
0.6024 Remote Similarity NPC122106
0.6013 Remote Similarity NPC316906
0.6013 Remote Similarity NPC150863
0.6012 Remote Similarity NPC36836
0.6012 Remote Similarity NPC63370
0.6012 Remote Similarity NPC469462
0.6 Remote Similarity NPC473743
0.6 Remote Similarity NPC248117
0.6 Remote Similarity NPC474058
0.5988 Remote Similarity NPC472106
0.5988 Remote Similarity NPC470069
0.5988 Remote Similarity NPC52059
0.5988 Remote Similarity NPC478076
0.5987 Remote Similarity NPC300299
0.5977 Remote Similarity NPC194411
0.5976 Remote Similarity NPC113946
0.5976 Remote Similarity NPC254798
0.5976 Remote Similarity NPC477887
0.5975 Remote Similarity NPC469560
0.5974 Remote Similarity NPC9856
0.5974 Remote Similarity NPC473417
0.5971 Remote Similarity NPC474695
0.5966 Remote Similarity NPC189812
0.5966 Remote Similarity NPC329688
0.5965 Remote Similarity NPC472117
0.5965 Remote Similarity NPC472121
0.5963 Remote Similarity NPC59084
0.5955 Remote Similarity NPC176199
0.5955 Remote Similarity NPC215795
0.5954 Remote Similarity NPC238430
0.5954 Remote Similarity NPC191444
0.5948 Remote Similarity NPC145754
0.5946 Remote Similarity NPC291962
0.5946 Remote Similarity NPC177684
0.5941 Remote Similarity NPC56765
0.5941 Remote Similarity NPC477591
0.5938 Remote Similarity NPC169433
0.5932 Remote Similarity NPC24594
0.5932 Remote Similarity NPC472122
0.5926 Remote Similarity NPC473868
0.5926 Remote Similarity NPC63157
0.5922 Remote Similarity NPC286994
0.5921 Remote Similarity NPC470343
0.5921 Remote Similarity NPC472244
0.5917 Remote Similarity NPC469536
0.5917 Remote Similarity NPC94167
0.5917 Remote Similarity NPC172937
0.5917 Remote Similarity NPC29285
0.5915 Remote Similarity NPC65855
0.5915 Remote Similarity NPC292758
0.5909 Remote Similarity NPC21752
0.5909 Remote Similarity NPC210415
0.5909 Remote Similarity NPC276993
0.5909 Remote Similarity NPC259098
0.5909 Remote Similarity NPC197680
0.5909 Remote Similarity NPC298851
0.5909 Remote Similarity NPC293255
0.5909 Remote Similarity NPC181138
0.5909 Remote Similarity NPC328590
0.5906 Remote Similarity NPC258531
0.5906 Remote Similarity NPC309531
0.5906 Remote Similarity NPC112373
0.5906 Remote Similarity NPC161956
0.5906 Remote Similarity NPC255229
0.5906 Remote Similarity NPC472102
0.5906 Remote Similarity NPC81229
0.5904 Remote Similarity NPC473329
0.5901 Remote Similarity NPC470301
0.5897 Remote Similarity NPC476687
0.5897 Remote Similarity NPC476689
0.5897 Remote Similarity NPC476685
0.5896 Remote Similarity NPC24954
0.5882 Remote Similarity NPC61013
0.5878 Remote Similarity NPC176858
0.5878 Remote Similarity NPC81561
0.5872 Remote Similarity NPC85651
0.5872 Remote Similarity NPC469741
0.5871 Remote Similarity NPC280807
0.5871 Remote Similarity NPC314431
0.5871 Remote Similarity NPC472245
0.5866 Remote Similarity NPC99043
0.5866 Remote Similarity NPC6974
0.5866 Remote Similarity NPC218594
0.5862 Remote Similarity NPC472115
0.5862 Remote Similarity NPC472114
0.586 Remote Similarity NPC256893
0.5856 Remote Similarity NPC133306

  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 NPC313352 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
0.7812 Intermediate Similarity NPD2039 Approved
0.7812 Intermediate Similarity NPD2038 Approved
0.7612 Intermediate Similarity NPD3499 Approved
0.7612 Intermediate Similarity NPD3498 Approved
0.7591 Intermediate Similarity NPD2938 Approved
0.7591 Intermediate Similarity NPD2940 Approved
0.7551 Intermediate Similarity NPD5053 Discontinued
0.75 Intermediate Similarity NPD5631 Phase 3
0.7426 Intermediate Similarity NPD4630 Approved
0.7426 Intermediate Similarity NPD4631 Approved
0.7426 Intermediate Similarity NPD5407 Approved
0.7383 Intermediate Similarity NPD7099 Approved
0.7266 Intermediate Similarity NPD2937 Phase 1
0.7266 Intermediate Similarity NPD2939 Approved
0.7252 Intermediate Similarity NPD4116 Approved
0.7203 Intermediate Similarity NPD5131 Approved
0.7183 Intermediate Similarity NPD4525 Approved
0.7183 Intermediate Similarity NPD4530 Approved
0.7183 Intermediate Similarity NPD4527 Approved
0.7183 Intermediate Similarity NPD4531 Approved
0.7164 Intermediate Similarity NPD2914 Approved
0.7164 Intermediate Similarity NPD2913 Approved
0.7153 Intermediate Similarity NPD5657 Phase 3
0.708 Intermediate Similarity NPD5130 Phase 3
0.7063 Intermediate Similarity NPD1516 Approved
0.7063 Intermediate Similarity NPD1076 Approved
0.7044 Intermediate Similarity NPD4485 Approved
0.7042 Intermediate Similarity NPD1937 Approved
0.7034 Intermediate Similarity NPD6489 Phase 3
0.7021 Intermediate Similarity NPD7461 Approved
0.702 Intermediate Similarity NPD6512 Approved
0.702 Intermediate Similarity NPD6513 Approved
0.7013 Intermediate Similarity NPD1886 Approved
0.7 Intermediate Similarity NPD1864 Clinical (unspecified phase)
0.6992 Remote Similarity NPD6235 Approved
0.6992 Remote Similarity NPD6236 Approved
0.6978 Remote Similarity NPD2210 Approved
0.6978 Remote Similarity NPD2212 Approved
0.697 Remote Similarity NPD4114 Approved
0.697 Remote Similarity NPD4115 Approved
0.6959 Remote Similarity NPD4770 Approved
0.6959 Remote Similarity NPD4769 Approved
0.6943 Remote Similarity NPD3306 Approved
0.6923 Remote Similarity NPD7442 Clinical (unspecified phase)
0.6918 Remote Similarity NPD1500 Approved
0.6918 Remote Similarity NPD2351 Discontinued
0.6913 Remote Similarity NPD1883 Approved
0.6912 Remote Similarity NPD5179 Approved
0.6912 Remote Similarity NPD5181 Approved
0.6912 Remote Similarity NPD5180 Approved
0.6912 Remote Similarity NPD7059 Approved
0.6912 Remote Similarity NPD7060 Approved
0.6901 Remote Similarity NPD1498 Approved
0.6901 Remote Similarity NPD3623 Clinical (unspecified phase)
0.6901 Remote Similarity NPD3622 Clinical (unspecified phase)
0.6899 Remote Similarity NPD190 Phase 1
0.6897 Remote Similarity NPD2036 Approved
0.6894 Remote Similarity NPD3545 Approved
0.6894 Remote Similarity NPD3546 Approved
0.6892 Remote Similarity NPD5431 Phase 2
0.6887 Remote Similarity NPD3276 Approved
0.6887 Remote Similarity NPD6606 Clinical (unspecified phase)
0.6879 Remote Similarity NPD1865 Approved
0.6871 Remote Similarity NPD1502 Approved
0.6867 Remote Similarity NPD4112 Clinical (unspecified phase)
0.6866 Remote Similarity NPD7633 Discontinued
0.6849 Remote Similarity NPD4019 Clinical (unspecified phase)
0.6848 Remote Similarity NPD4973 Approved
0.6842 Remote Similarity NPD4450 Approved
0.6842 Remote Similarity NPD5253 Approved
0.6842 Remote Similarity NPD4451 Approved
0.6838 Remote Similarity NPD7121 Approved
0.6813 Remote Similarity NPD2326 Approved
0.6806 Remote Similarity NPD5136 Clinical (unspecified phase)
0.68 Remote Similarity NPD1998 Approved
0.6794 Remote Similarity NPD5103 Approved
0.6794 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6788 Remote Similarity NPD3149 Approved
0.6788 Remote Similarity NPD3148 Approved
0.6788 Remote Similarity NPD2658 Approved
0.6788 Remote Similarity NPD3150 Approved
0.6788 Remote Similarity NPD3147 Approved
0.6788 Remote Similarity NPD2659 Approved
0.6784 Remote Similarity NPD7252 Clinical (unspecified phase)
0.6776 Remote Similarity NPD1866 Approved
0.6774 Remote Similarity NPD2743 Approved
0.6763 Remote Similarity NPD6660 Discontinued
0.6752 Remote Similarity NPD5881 Clinical (unspecified phase)
0.6741 Remote Similarity NPD7120 Approved
0.6739 Remote Similarity NPD5629 Discontinued
0.6733 Remote Similarity NPD1859 Approved
0.6732 Remote Similarity NPD2075 Approved
0.6732 Remote Similarity NPD2073 Approved
0.6732 Remote Similarity NPD2074 Approved
0.6732 Remote Similarity NPD2072 Approved
0.6718 Remote Similarity NPD1419 Approved
0.6718 Remote Similarity NPD1417 Approved
0.6715 Remote Similarity NPD1764 Approved
0.6715 Remote Similarity NPD1762 Approved
0.6712 Remote Similarity NPD5993 Phase 1
0.6711 Remote Similarity NPD2733 Approved
0.6689 Remote Similarity NPD3118 Clinical (unspecified phase)
0.6688 Remote Similarity NPD7441 Clinical (unspecified phase)
0.6687 Remote Similarity NPD2732 Approved
0.6667 Remote Similarity NPD7575 Phase 3
0.6667 Remote Similarity NPD2679 Approved
0.6667 Remote Similarity NPD2678 Approved
0.6667 Remote Similarity NPD2396 Approved
0.6667 Remote Similarity NPD6485 Discontinued
0.6667 Remote Similarity NPD23 Approved
0.6667 Remote Similarity NPD2398 Phase 3
0.6667 Remote Similarity NPD1584 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2395 Approved
0.6667 Remote Similarity NPD2304 Approved
0.6667 Remote Similarity NPD6622 Phase 1
0.6667 Remote Similarity NPD7200 Approved
0.6667 Remote Similarity NPD7582 Discontinued
0.6667 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6644 Remote Similarity NPD1858 Approved
0.6644 Remote Similarity NPD6900 Discontinued
0.6644 Remote Similarity NPD2840 Approved
0.6643 Remote Similarity NPD6069 Approved
0.6643 Remote Similarity NPD6070 Approved
0.6643 Remote Similarity NPD1302 Clinical (unspecified phase)
0.6642 Remote Similarity NPD3001 Approved
0.6642 Remote Similarity NPD2999 Approved
0.6641 Remote Similarity NPD2657 Approved
0.6626 Remote Similarity NPD6629 Discontinued
0.6607 Remote Similarity NPD3117 Approved
0.6607 Remote Similarity NPD3116 Approved
0.6606 Remote Similarity NPD3790 Phase 2
0.6604 Remote Similarity NPD5538 Clinical (unspecified phase)
0.6603 Remote Similarity NPD2866 Approved
0.6597 Remote Similarity NPD4775 Clinical (unspecified phase)
0.6593 Remote Similarity NPD6299 Approved
0.6593 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6593 Remote Similarity NPD6300 Approved
0.6591 Remote Similarity NPD4735 Approved
0.6591 Remote Similarity NPD4734 Approved
0.6584 Remote Similarity NPD7612 Clinical (unspecified phase)
0.6575 Remote Similarity NPD986 Discontinued
0.6566 Remote Similarity NPD4550 Clinical (unspecified phase)
0.6562 Remote Similarity NPD3277 Phase 3
0.6556 Remote Similarity NPD5185 Approved
0.6556 Remote Similarity NPD5184 Approved
0.6556 Remote Similarity NPD5182 Approved
0.6554 Remote Similarity NPD9701 Discontinued
0.6548 Remote Similarity NPD2350 Clinical (unspecified phase)
0.6545 Remote Similarity NPD4384 Clinical (unspecified phase)
0.6538 Remote Similarity NPD4430 Phase 2
0.6536 Remote Similarity NPD5568 Phase 2
0.6533 Remote Similarity NPD1186 Clinical (unspecified phase)
0.6531 Remote Similarity NPD5653 Discontinued
0.6519 Remote Similarity NPD3278 Clinical (unspecified phase)
0.6516 Remote Similarity NPD1953 Discontinued
0.6516 Remote Similarity NPD2093 Discontinued
0.651 Remote Similarity NPD4365 Phase 2
0.6509 Remote Similarity NPD3975 Discontinued
0.6497 Remote Similarity NPD4347 Clinical (unspecified phase)
0.6496 Remote Similarity NPD1108 Approved
0.6496 Remote Similarity NPD1107 Approved
0.6494 Remote Similarity NPD6655 Clinical (unspecified phase)
0.649 Remote Similarity NPD6740 Clinical (unspecified phase)
0.6483 Remote Similarity NPD3974 Phase 2
0.6478 Remote Similarity NPD4969 Clinical (unspecified phase)
0.6478 Remote Similarity NPD4970 Phase 2
0.6478 Remote Similarity NPD4968 Phase 2
0.6478 Remote Similarity NPD7088 Discontinued
0.6474 Remote Similarity NPD6514 Clinical (unspecified phase)
0.6474 Remote Similarity NPD6515 Clinical (unspecified phase)
0.6471 Remote Similarity NPD6544 Discontinued
0.6471 Remote Similarity NPD2292 Approved
0.6467 Remote Similarity NPD7591 Clinical (unspecified phase)
0.6463 Remote Similarity NPD6497 Approved
0.6463 Remote Similarity NPD5541 Clinical (unspecified phase)
0.6458 Remote Similarity NPD2340 Discontinued
0.6456 Remote Similarity NPD5060 Phase 1
0.6453 Remote Similarity NPD5670 Approved
0.6452 Remote Similarity NPD989 Approved
0.6452 Remote Similarity NPD6522 Clinical (unspecified phase)
0.6446 Remote Similarity NPD7220 Approved
0.6443 Remote Similarity NPD4895 Clinical (unspecified phase)
0.6434 Remote Similarity NPD1903 Approved
0.6434 Remote Similarity NPD1668 Clinical (unspecified phase)
0.6433 Remote Similarity NPD6301 Phase 2
0.6429 Remote Similarity NPD4410 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4411 Phase 1
0.6429 Remote Similarity NPD3929 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4532 Approved
0.642 Remote Similarity NPD8400 Approved
0.642 Remote Similarity NPD8401 Approved
0.642 Remote Similarity NPD8402 Approved
0.6419 Remote Similarity NPD1836 Discontinued
0.6419 Remote Similarity NPD3240 Phase 2
0.6419 Remote Similarity NPD525 Clinical (unspecified phase)
0.6414 Remote Similarity NPD5579 Approved
0.6414 Remote Similarity NPD5576 Approved
0.641 Remote Similarity NPD1477 Approved
0.641 Remote Similarity NPD2010 Phase 3
0.6406 Remote Similarity NPD3000 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