Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC262295

*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
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 39810.7 nM PMID[566551]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 15848.9 nM PMID[566551]
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency n.a. 32629.4 nM PMID[566552]
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency n.a. 89125.1 nM PMID[566552]
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency n.a. 74978.0 nM PMID[566551]
NPT102 Individual Protein Interleukin-8 Homo sapiens Potency n.a. 74978.0 nM PMID[566551]
NPT103 Individual Protein Nuclear receptor ROR-gamma Homo sapiens Potency n.a. 29.8 nM PMID[566551]
NPT1444 Individual Protein PI3-kinase p110-alpha subunit Homo sapiens Inhibition = 92.0 % PMID[566553]
NPT1444 Individual Protein PI3-kinase p110-alpha subunit Homo sapiens IC50 = 20000.0 nM PMID[566553]
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency n.a. 10000.0 nM PMID[566551]
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency n.a. 2616.9 nM PMID[566552]
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency n.a. 100000.0 nM PMID[566552]
NPT2 Others Unspecified Potency n.a. 37578.0 nM PMID[566551]
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency n.a. 35481.3 nM PMID[566552]
NPT2 Others Unspecified Potency n.a. 17615.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 27918.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 55703.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 13992.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 1.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency n.a. 17767.9 nM PubChem BioAssay data set

☑ 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 NPC262295 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
0.8736 High Similarity NPC111233
0.8427 Intermediate Similarity NPC173991
0.8315 Intermediate Similarity NPC30445
0.8152 Intermediate Similarity NPC108800
0.8132 Intermediate Similarity NPC191444
0.8072 Intermediate Similarity NPC301874
0.8025 Intermediate Similarity NPC271732
0.8022 Intermediate Similarity NPC176858
0.7935 Intermediate Similarity NPC78154
0.7471 Intermediate Similarity NPC98269
0.7471 Intermediate Similarity NPC325662
0.7381 Intermediate Similarity NPC219246
0.7363 Intermediate Similarity NPC134825
0.7308 Intermediate Similarity NPC172170
0.7308 Intermediate Similarity NPC37584
0.7238 Intermediate Similarity NPC302790
0.7157 Intermediate Similarity NPC291610
0.7143 Intermediate Similarity NPC79618
0.7126 Intermediate Similarity NPC112609
0.7126 Intermediate Similarity NPC66775
0.7126 Intermediate Similarity NPC122327
0.7126 Intermediate Similarity NPC113000
0.7064 Intermediate Similarity NPC314141
0.7021 Intermediate Similarity NPC229477
0.701 Intermediate Similarity NPC92689
0.7 Intermediate Similarity NPC12857
0.6989 Remote Similarity NPC119677
0.6977 Remote Similarity NPC229235
0.6961 Remote Similarity NPC323726
0.6957 Remote Similarity NPC307456
0.6916 Remote Similarity NPC164802
0.6907 Remote Similarity NPC315403
0.6889 Remote Similarity NPC290638
0.6857 Remote Similarity NPC38262
0.6854 Remote Similarity NPC276699
0.6854 Remote Similarity NPC98976
0.6822 Remote Similarity NPC434
0.6809 Remote Similarity NPC15839
0.6778 Remote Similarity NPC139658
0.6778 Remote Similarity NPC271642
0.6762 Remote Similarity NPC178681
0.6701 Remote Similarity NPC43655
0.6696 Remote Similarity NPC205652
0.6696 Remote Similarity NPC470550
0.6667 Remote Similarity NPC313449
0.6633 Remote Similarity NPC297532
0.6607 Remote Similarity NPC187036
0.6607 Remote Similarity NPC296163
0.6579 Remote Similarity NPC313673
0.6566 Remote Similarity NPC107135
0.6566 Remote Similarity NPC240134
0.6562 Remote Similarity NPC169016
0.6556 Remote Similarity NPC299134
0.6496 Remote Similarity NPC179605
0.6496 Remote Similarity NPC279385
0.6491 Remote Similarity NPC288232
0.6491 Remote Similarity NPC222982
0.6449 Remote Similarity NPC474430
0.6441 Remote Similarity NPC103292
0.6441 Remote Similarity NPC475915
0.6429 Remote Similarity NPC258046
0.642 Remote Similarity NPC277704
0.6379 Remote Similarity NPC192209
0.6341 Remote Similarity NPC269586
0.6333 Remote Similarity NPC41174
0.6325 Remote Similarity NPC264580
0.6311 Remote Similarity NPC252794
0.6311 Remote Similarity NPC469330
0.6311 Remote Similarity NPC476483
0.6293 Remote Similarity NPC147957
0.6289 Remote Similarity NPC104070
0.6281 Remote Similarity NPC226794
0.6265 Remote Similarity NPC300345
0.6265 Remote Similarity NPC65873
0.6265 Remote Similarity NPC120441
0.6265 Remote Similarity NPC212114
0.6264 Remote Similarity NPC244738
0.626 Remote Similarity NPC145754
0.625 Remote Similarity NPC268534
0.6239 Remote Similarity NPC148140
0.6226 Remote Similarity NPC317642
0.622 Remote Similarity NPC149436
0.6218 Remote Similarity NPC130931
0.619 Remote Similarity NPC8235
0.6186 Remote Similarity NPC81561
0.6182 Remote Similarity NPC313362
0.6174 Remote Similarity NPC57051
0.6168 Remote Similarity NPC75496
0.6145 Remote Similarity NPC198841
0.6134 Remote Similarity NPC177684
0.6134 Remote Similarity NPC291962
0.6129 Remote Similarity NPC72473
0.6129 Remote Similarity NPC58827
0.6129 Remote Similarity NPC307437
0.6118 Remote Similarity NPC147062
0.6118 Remote Similarity NPC169110
0.6098 Remote Similarity NPC474926
0.6095 Remote Similarity NPC329430
0.6094 Remote Similarity NPC316104
0.6094 Remote Similarity NPC162417
0.6092 Remote Similarity NPC50266
0.6083 Remote Similarity NPC258531
0.6083 Remote Similarity NPC317564
0.6083 Remote Similarity NPC112373
0.6083 Remote Similarity NPC161956
0.608 Remote Similarity NPC209389
0.608 Remote Similarity NPC122235
0.6068 Remote Similarity NPC317031
0.6066 Remote Similarity NPC328683
0.6066 Remote Similarity NPC283130
0.6066 Remote Similarity NPC254698
0.6063 Remote Similarity NPC476689
0.6063 Remote Similarity NPC476687
0.6063 Remote Similarity NPC22079
0.6063 Remote Similarity NPC476685
0.605 Remote Similarity NPC229353
0.6047 Remote Similarity NPC54368
0.6047 Remote Similarity NPC238023
0.6047 Remote Similarity NPC150196
0.6047 Remote Similarity NPC210849
0.6047 Remote Similarity NPC135924
0.6047 Remote Similarity NPC310758
0.6047 Remote Similarity NPC248705
0.604 Remote Similarity NPC473031
0.6038 Remote Similarity NPC471320
0.6038 Remote Similarity NPC471319
0.6033 Remote Similarity NPC215519
0.6033 Remote Similarity NPC257490
0.6032 Remote Similarity NPC477432
0.6 Remote Similarity NPC114327
0.6 Remote Similarity NPC476950
0.6 Remote Similarity NPC54102
0.6 Remote Similarity NPC322040
0.6 Remote Similarity NPC250361
0.6 Remote Similarity NPC162689
0.6 Remote Similarity NPC64270
0.6 Remote Similarity NPC36357
0.6 Remote Similarity NPC226143
0.5984 Remote Similarity NPC39818
0.5984 Remote Similarity NPC473587
0.5977 Remote Similarity NPC29680
0.5963 Remote Similarity NPC326792
0.5963 Remote Similarity NPC70201
0.5962 Remote Similarity NPC470926
0.5952 Remote Similarity NPC328590
0.595 Remote Similarity NPC150323
0.5946 Remote Similarity NPC328877
0.5946 Remote Similarity NPC275467
0.5943 Remote Similarity NPC108339
0.5938 Remote Similarity NPC475428
0.5934 Remote Similarity NPC200936
0.5922 Remote Similarity NPC470877
0.592 Remote Similarity NPC322433
0.5918 Remote Similarity NPC231986
0.5917 Remote Similarity NPC228515
0.5909 Remote Similarity NPC88566
0.5906 Remote Similarity NPC473762
0.5891 Remote Similarity NPC475450
0.5891 Remote Similarity NPC179365
0.5887 Remote Similarity NPC192533
0.5878 Remote Similarity NPC475707
0.5878 Remote Similarity NPC198988
0.5873 Remote Similarity NPC478079
0.5872 Remote Similarity NPC316435
0.5865 Remote Similarity NPC159178
0.5865 Remote Similarity NPC471307
0.5865 Remote Similarity NPC121872
0.5865 Remote Similarity NPC209764
0.5865 Remote Similarity NPC141139
0.5865 Remote Similarity NPC78041
0.5865 Remote Similarity NPC74936
0.5865 Remote Similarity NPC130251
0.5862 Remote Similarity NPC45255
0.5862 Remote Similarity NPC246588
0.5856 Remote Similarity NPC311660
0.5849 Remote Similarity NPC291070
0.5849 Remote Similarity NPC246757
0.5846 Remote Similarity NPC253476
0.5843 Remote Similarity NPC198023
0.5843 Remote Similarity NPC32312
0.5843 Remote Similarity NPC155172
0.5841 Remote Similarity NPC24060
0.584 Remote Similarity NPC122718
0.584 Remote Similarity NPC325013
0.5833 Remote Similarity NPC325252
0.5827 Remote Similarity NPC101372
0.5821 Remote Similarity NPC301760
0.5821 Remote Similarity NPC110126
0.5821 Remote Similarity NPC2823
0.582 Remote Similarity NPC258787
0.582 Remote Similarity NPC161052
0.582 Remote Similarity NPC316582
0.5816 Remote Similarity NPC475289
0.5816 Remote Similarity NPC475573
0.5804 Remote Similarity NPC256838
0.5802 Remote Similarity NPC173295
0.58 Remote Similarity NPC474088
0.5795 Remote Similarity NPC71009
0.5795 Remote Similarity NPC66517
0.5795 Remote Similarity NPC22786

  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 NPC262295 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
0.7379 Intermediate Similarity NPD990 Approved
0.7379 Intermediate Similarity NPD993 Approved
0.7358 Intermediate Similarity NPD3001 Approved
0.7358 Intermediate Similarity NPD2999 Approved
0.7358 Intermediate Similarity NPD2038 Approved
0.7358 Intermediate Similarity NPD2039 Approved
0.7333 Intermediate Similarity NPD1107 Approved
0.7333 Intermediate Similarity NPD1108 Approved
0.7294 Intermediate Similarity NPD292 Approved
0.7294 Intermediate Similarity NPD294 Approved
0.7282 Intermediate Similarity NPD563 Approved
0.7282 Intermediate Similarity NPD564 Approved
0.7212 Intermediate Similarity NPD3545 Approved
0.7212 Intermediate Similarity NPD3546 Approved
0.7143 Intermediate Similarity NPD4114 Approved
0.7143 Intermediate Similarity NPD4115 Approved
0.7126 Intermediate Similarity NPD9594 Approved
0.7126 Intermediate Similarity NPD9592 Approved
0.7126 Intermediate Similarity NPD9590 Approved
0.7126 Intermediate Similarity NPD9589 Approved
0.7126 Intermediate Similarity NPD80 Approved
0.7126 Intermediate Similarity NPD9591 Approved
0.7126 Intermediate Similarity NPD9588 Approved
0.7126 Intermediate Similarity NPD9593 Approved
0.7097 Intermediate Similarity NPD9395 Approved
0.7009 Intermediate Similarity NPD1539 Approved
0.7009 Intermediate Similarity NPD4116 Approved
0.699 Remote Similarity NPD1417 Approved
0.699 Remote Similarity NPD1419 Approved
0.6981 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6923 Remote Similarity NPD2244 Clinical (unspecified phase)
0.6916 Remote Similarity NPD477 Phase 1
0.6907 Remote Similarity NPD9108 Approved
0.6887 Remote Similarity NPD1064 Approved
0.6887 Remote Similarity NPD1065 Approved
0.6847 Remote Similarity NPD1813 Discontinued
0.6827 Remote Similarity NPD4735 Approved
0.6827 Remote Similarity NPD4734 Approved
0.6822 Remote Similarity NPD5253 Approved
0.6813 Remote Similarity NPD295 Approved
0.6813 Remote Similarity NPD293 Approved
0.6813 Remote Similarity NPD296 Approved
0.6754 Remote Similarity NPD1216 Clinical (unspecified phase)
0.6739 Remote Similarity NPD590 Approved
0.6739 Remote Similarity NPD589 Approved
0.6703 Remote Similarity NPD603 Approved
0.6697 Remote Similarity NPD7633 Discontinued
0.6697 Remote Similarity NPD3548 Approved
0.6667 Remote Similarity NPD299 Phase 3
0.6667 Remote Similarity NPD6299 Approved
0.6667 Remote Similarity NPD7480 Approved
0.6667 Remote Similarity NPD7481 Approved
0.6667 Remote Similarity NPD6300 Approved
0.6637 Remote Similarity NPD1720 Phase 2
0.6637 Remote Similarity NPD1723 Phase 2
0.6634 Remote Similarity NPD462 Approved
0.6634 Remote Similarity NPD464 Approved
0.6634 Remote Similarity NPD463 Approved
0.663 Remote Similarity NPD9564 Approved
0.663 Remote Similarity NPD79 Approved
0.663 Remote Similarity NPD9563 Approved
0.663 Remote Similarity NPD9393 Approved
0.663 Remote Similarity NPD9397 Approved
0.6607 Remote Similarity NPD1377 Approved
0.6607 Remote Similarity NPD2913 Approved
0.6607 Remote Similarity NPD2914 Approved
0.6607 Remote Similarity NPD456 Approved
0.6607 Remote Similarity NPD1378 Approved
0.6606 Remote Similarity NPD1721 Clinical (unspecified phase)
0.6606 Remote Similarity NPD2679 Approved
0.6606 Remote Similarity NPD2678 Approved
0.6602 Remote Similarity NPD9352 Approved
0.6569 Remote Similarity NPD9188 Approved
0.6562 Remote Similarity NPD785 Approved
0.6559 Remote Similarity NPD507 Approved
0.6559 Remote Similarity NPD508 Approved
0.6556 Remote Similarity NPD505 Clinical (unspecified phase)
0.6552 Remote Similarity NPD1306 Clinical (unspecified phase)
0.6549 Remote Similarity NPD5631 Phase 3
0.6522 Remote Similarity NPD153 Clinical (unspecified phase)
0.6504 Remote Similarity NPD947 Approved
0.6491 Remote Similarity NPD224 Phase 2
0.6489 Remote Similarity NPD5372 Approved
0.6489 Remote Similarity NPD5371 Approved
0.6476 Remote Similarity NPD9353 Approved
0.6475 Remote Similarity NPD2036 Approved
0.6466 Remote Similarity NPD922 Approved
0.646 Remote Similarity NPD5179 Approved
0.646 Remote Similarity NPD5181 Approved
0.646 Remote Similarity NPD5180 Approved
0.6458 Remote Similarity NPD831 Approved
0.6458 Remote Similarity NPD830 Approved
0.6458 Remote Similarity NPD262 Approved
0.6458 Remote Similarity NPD263 Approved
0.6455 Remote Similarity NPD7156 Discontinued
0.6442 Remote Similarity NPD716 Approved
0.6436 Remote Similarity NPD7160 Approved
0.6435 Remote Similarity NPD1596 Approved
0.6435 Remote Similarity NPD2464 Approved
0.6435 Remote Similarity NPD2463 Approved
0.6435 Remote Similarity NPD2467 Approved
0.6417 Remote Similarity NPD2940 Approved
0.6417 Remote Similarity NPD2938 Approved
0.6417 Remote Similarity NPD1640 Clinical (unspecified phase)
0.641 Remote Similarity NPD3498 Approved
0.641 Remote Similarity NPD3499 Approved
0.641 Remote Similarity NPD1479 Clinical (unspecified phase)
0.64 Remote Similarity NPD9 Approved
0.64 Remote Similarity NPD297 Approved
0.6392 Remote Similarity NPD2539 Approved
0.6392 Remote Similarity NPD2538 Approved
0.6389 Remote Similarity NPD2795 Clinical (unspecified phase)
0.6381 Remote Similarity NPD9304 Approved
0.6379 Remote Similarity NPD457 Approved
0.6372 Remote Similarity NPD1762 Approved
0.6372 Remote Similarity NPD1764 Approved
0.6364 Remote Similarity NPD9253 Clinical (unspecified phase)
0.6356 Remote Similarity NPD2340 Discontinued
0.6328 Remote Similarity NPD1256 Approved
0.6328 Remote Similarity NPD1253 Approved
0.6328 Remote Similarity NPD1254 Approved
0.6328 Remote Similarity NPD1255 Approved
0.6327 Remote Similarity NPD9505 Clinical (unspecified phase)
0.6325 Remote Similarity NPD5657 Phase 3
0.6316 Remote Similarity NPD3150 Approved
0.6316 Remote Similarity NPD2658 Approved
0.6316 Remote Similarity NPD23 Approved
0.6316 Remote Similarity NPD3148 Approved
0.6316 Remote Similarity NPD3147 Approved
0.6316 Remote Similarity NPD3149 Approved
0.6316 Remote Similarity NPD2659 Approved
0.6316 Remote Similarity NPD260 Discontinued
0.6311 Remote Similarity NPD1394 Approved
0.6303 Remote Similarity NPD1079 Discontinued
0.6303 Remote Similarity NPD1236 Phase 3
0.6303 Remote Similarity NPD1123 Approved
0.6303 Remote Similarity NPD1124 Approved
0.63 Remote Similarity NPD9184 Approved
0.63 Remote Similarity NPD9186 Approved
0.6286 Remote Similarity NPD9070 Clinical (unspecified phase)
0.6271 Remote Similarity NPD2212 Approved
0.6271 Remote Similarity NPD2210 Approved
0.6264 Remote Similarity NPD9728 Phase 1
0.625 Remote Similarity NPD5554 Approved
0.625 Remote Similarity NPD665 Phase 2
0.625 Remote Similarity NPD4775 Clinical (unspecified phase)
0.6238 Remote Similarity NPD9350 Approved
0.6238 Remote Similarity NPD9348 Approved
0.6238 Remote Similarity NPD9349 Approved
0.6238 Remote Similarity NPD9351 Phase 3
0.6228 Remote Similarity NPD181 Approved
0.6218 Remote Similarity NPD2338 Clinical (unspecified phase)
0.6218 Remote Similarity NPD6892 Discontinued
0.6211 Remote Similarity NPD1051 Approved
0.6211 Remote Similarity NPD1052 Approved
0.6211 Remote Similarity NPD1053 Approved
0.6207 Remote Similarity NPD2622 Approved
0.6207 Remote Similarity NPD173 Clinical (unspecified phase)
0.62 Remote Similarity NPD781 Approved
0.62 Remote Similarity NPD782 Approved
0.62 Remote Similarity NPD783 Approved
0.62 Remote Similarity NPD780 Approved
0.6198 Remote Similarity NPD3622 Clinical (unspecified phase)
0.6198 Remote Similarity NPD3623 Clinical (unspecified phase)
0.619 Remote Similarity NPD2005 Discontinued
0.619 Remote Similarity NPD2507 Clinical (unspecified phase)
0.6186 Remote Similarity NPD1668 Clinical (unspecified phase)
0.6183 Remote Similarity NPD1953 Discontinued
0.6179 Remote Similarity NPD1950 Approved
0.6179 Remote Similarity NPD6900 Discontinued
0.6179 Remote Similarity NPD1949 Approved
0.6167 Remote Similarity NPD1517 Clinical (unspecified phase)
0.6167 Remote Similarity NPD678 Discontinued
0.6161 Remote Similarity NPD476 Approved
0.616 Remote Similarity NPD4019 Clinical (unspecified phase)
0.6154 Remote Similarity NPD735 Approved
0.6154 Remote Similarity NPD1344 Phase 2
0.6154 Remote Similarity NPD6069 Approved
0.6154 Remote Similarity NPD6660 Discontinued
0.6154 Remote Similarity NPD6070 Approved
0.6154 Remote Similarity NPD736 Approved
0.6146 Remote Similarity NPD1617 Discontinued
0.6122 Remote Similarity NPD2001 Discontinued
0.6121 Remote Similarity NPD5629 Discontinued
0.6117 Remote Similarity NPD3000 Approved
0.6117 Remote Similarity NPD2998 Approved
0.6117 Remote Similarity NPD2997 Approved
0.6116 Remote Similarity NPD2131 Approved
0.6111 Remote Similarity NPD4867 Approved
0.6111 Remote Similarity NPD5782 Phase 3
0.6111 Remote Similarity NPD4866 Approved
0.6111 Remote Similarity NPD3841 Phase 3
0.6102 Remote Similarity NPD9247 Phase 3
0.61 Remote Similarity NPD304 Approved
0.61 Remote Similarity NPD305 Approved
0.6098 Remote Similarity NPD2143 Discontinued
0.6098 Remote Similarity NPD1036 Approved
0.6098 Remote Similarity NPD9587 Clinical (unspecified phase)
0.6083 Remote Similarity NPD1525 Approved
0.6082 Remote Similarity NPD472 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