Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC314437

*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
NPT5403 Individual Protein Glucose-6-phosphate translocase Homo sapiens IC50 = 5.0 nM PMID[485828]
NPT2 Others Unspecified IC50 = 5.0 nM PMID[485829]

☑ 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 NPC314437 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
0.9286 High Similarity NPC4214
0.9133 High Similarity NPC474861
0.9097 High Similarity NPC66593
0.9067 High Similarity NPC318270
0.9 High Similarity NPC218870
0.9 High Similarity NPC474824
0.9 High Similarity NPC182921
0.9 High Similarity NPC470408
0.8947 High Similarity NPC317580
0.8936 High Similarity NPC80035
0.8929 High Similarity NPC52407
0.8926 High Similarity NPC315520
0.8926 High Similarity NPC205766
0.8921 High Similarity NPC93015
0.8912 High Similarity NPC143685
0.8912 High Similarity NPC147250
0.8904 High Similarity NPC79627
0.8897 High Similarity NPC135524
0.8889 High Similarity NPC315578
0.8889 High Similarity NPC326084
0.8881 High Similarity NPC13715
0.8851 High Similarity NPC119767
0.8849 High Similarity NPC31799
0.8831 High Similarity NPC475449
0.8828 High Similarity NPC204045
0.8828 High Similarity NPC305845
0.8828 High Similarity NPC290550
0.8819 High Similarity NPC26924
0.8816 High Similarity NPC66029
0.8811 High Similarity NPC62272
0.8794 High Similarity NPC225051
0.8767 High Similarity NPC257644
0.8767 High Similarity NPC239136
0.8767 High Similarity NPC73061
0.8767 High Similarity NPC19631
0.8767 High Similarity NPC193555
0.8732 High Similarity NPC288089
0.8714 High Similarity NPC199253
0.8714 High Similarity NPC136588
0.8707 High Similarity NPC471682
0.8705 High Similarity NPC95537
0.8699 High Similarity NPC246638
0.869 High Similarity NPC242994
0.869 High Similarity NPC190457
0.869 High Similarity NPC138099
0.8662 High Similarity NPC53896
0.8649 High Similarity NPC244691
0.8649 High Similarity NPC471906
0.8639 High Similarity NPC85310
0.8639 High Similarity NPC474961
0.8639 High Similarity NPC469520
0.863 High Similarity NPC225243
0.863 High Similarity NPC96421
0.863 High Similarity NPC181560
0.863 High Similarity NPC169452
0.8611 High Similarity NPC155211
0.8609 High Similarity NPC477221
0.8601 High Similarity NPC50924
0.86 High Similarity NPC290194
0.86 High Similarity NPC37709
0.86 High Similarity NPC478018
0.8592 High Similarity NPC70622
0.8591 High Similarity NPC471683
0.8591 High Similarity NPC34482
0.8591 High Similarity NPC478019
0.8581 High Similarity NPC296752
0.8571 High Similarity NPC106519
0.8571 High Similarity NPC91019
0.8552 High Similarity NPC475957
0.8552 High Similarity NPC53206
0.8552 High Similarity NPC471905
0.8552 High Similarity NPC53414
0.8543 High Similarity NPC471907
0.8542 High Similarity NPC283088
0.8533 High Similarity NPC470570
0.8531 High Similarity NPC115458
0.8526 High Similarity NPC324736
0.8523 High Similarity NPC193703
0.8523 High Similarity NPC48762
0.8523 High Similarity NPC21599
0.8514 High Similarity NPC137649
0.8506 High Similarity NPC474622
0.8506 High Similarity NPC474621
0.8503 High Similarity NPC183345
0.8483 Intermediate Similarity NPC118919
0.8483 Intermediate Similarity NPC254847
0.8481 Intermediate Similarity NPC315772
0.8472 Intermediate Similarity NPC44437
0.8467 Intermediate Similarity NPC12402
0.8456 Intermediate Similarity NPC53016
0.8456 Intermediate Similarity NPC474203
0.8456 Intermediate Similarity NPC174905
0.8456 Intermediate Similarity NPC295712
0.8456 Intermediate Similarity NPC451542
0.8456 Intermediate Similarity NPC293545
0.8456 Intermediate Similarity NPC313047
0.8452 Intermediate Similarity NPC226656
0.8452 Intermediate Similarity NPC266469
0.8452 Intermediate Similarity NPC66508
0.8442 Intermediate Similarity NPC474533
0.8442 Intermediate Similarity NPC474534
0.844 Intermediate Similarity NPC48248
0.8438 Intermediate Similarity NPC477835
0.8425 Intermediate Similarity NPC471452
0.8425 Intermediate Similarity NPC245923
0.8414 Intermediate Similarity NPC72918
0.8411 Intermediate Similarity NPC271944
0.8411 Intermediate Similarity NPC110882
0.8411 Intermediate Similarity NPC85393
0.8411 Intermediate Similarity NPC285122
0.8403 Intermediate Similarity NPC314048
0.84 Intermediate Similarity NPC10764
0.84 Intermediate Similarity NPC300684
0.84 Intermediate Similarity NPC48130
0.84 Intermediate Similarity NPC84568
0.84 Intermediate Similarity NPC227841
0.84 Intermediate Similarity NPC218866
0.8392 Intermediate Similarity NPC244699
0.8392 Intermediate Similarity NPC474517
0.8392 Intermediate Similarity NPC72669
0.8389 Intermediate Similarity NPC69755
0.8385 Intermediate Similarity NPC107009
0.838 Intermediate Similarity NPC146647
0.838 Intermediate Similarity NPC34414
0.838 Intermediate Similarity NPC99731
0.8377 Intermediate Similarity NPC470569
0.8356 Intermediate Similarity NPC472308
0.8356 Intermediate Similarity NPC272268
0.8356 Intermediate Similarity NPC191976
0.8356 Intermediate Similarity NPC474813
0.8356 Intermediate Similarity NPC315275
0.8354 Intermediate Similarity NPC284495
0.8345 Intermediate Similarity NPC375356
0.8345 Intermediate Similarity NPC474097
0.8345 Intermediate Similarity NPC166480
0.8345 Intermediate Similarity NPC202225
0.8345 Intermediate Similarity NPC282780
0.8344 Intermediate Similarity NPC263483
0.8344 Intermediate Similarity NPC170055
0.8333 Intermediate Similarity NPC3449
0.8322 Intermediate Similarity NPC31539
0.8312 Intermediate Similarity NPC255641
0.8312 Intermediate Similarity NPC290954
0.8312 Intermediate Similarity NPC470568
0.8311 Intermediate Similarity NPC162939
0.8311 Intermediate Similarity NPC143438
0.831 Intermediate Similarity NPC282923
0.8299 Intermediate Similarity NPC305060
0.8299 Intermediate Similarity NPC44960
0.8299 Intermediate Similarity NPC474110
0.8293 Intermediate Similarity NPC472054
0.8288 Intermediate Similarity NPC258502
0.8288 Intermediate Similarity NPC161632
0.8286 Intermediate Similarity NPC236189
0.8286 Intermediate Similarity NPC142956
0.8282 Intermediate Similarity NPC478021
0.828 Intermediate Similarity NPC313299
0.8276 Intermediate Similarity NPC78307
0.8276 Intermediate Similarity NPC48036
0.8276 Intermediate Similarity NPC267205
0.8276 Intermediate Similarity NPC477139
0.8276 Intermediate Similarity NPC43627
0.8276 Intermediate Similarity NPC294226
0.8273 Intermediate Similarity NPC300274
0.8273 Intermediate Similarity NPC283514
0.8273 Intermediate Similarity NPC91478
0.8269 Intermediate Similarity NPC209393
0.8269 Intermediate Similarity NPC208806
0.8269 Intermediate Similarity NPC472211
0.8269 Intermediate Similarity NPC205172
0.8264 Intermediate Similarity NPC471851
0.8261 Intermediate Similarity NPC478022
0.8261 Intermediate Similarity NPC478020
0.8258 Intermediate Similarity NPC35
0.8255 Intermediate Similarity NPC168471
0.8255 Intermediate Similarity NPC275903
0.825 Intermediate Similarity NPC187934
0.825 Intermediate Similarity NPC97637
0.8247 Intermediate Similarity NPC280753
0.8247 Intermediate Similarity NPC44378
0.8247 Intermediate Similarity NPC474310
0.8243 Intermediate Similarity NPC475974
0.8243 Intermediate Similarity NPC177307
0.8243 Intermediate Similarity NPC416
0.8243 Intermediate Similarity NPC61398
0.8243 Intermediate Similarity NPC9121
0.8235 Intermediate Similarity NPC52161
0.8235 Intermediate Similarity NPC5568
0.8235 Intermediate Similarity NPC10842
0.8235 Intermediate Similarity NPC162751
0.8232 Intermediate Similarity NPC473113
0.8232 Intermediate Similarity NPC477836
0.8232 Intermediate Similarity NPC294501
0.8228 Intermediate Similarity NPC206641
0.8228 Intermediate Similarity NPC67197
0.8228 Intermediate Similarity NPC208651
0.8227 Intermediate Similarity NPC167055
0.8227 Intermediate Similarity NPC240744
0.8227 Intermediate Similarity NPC103540
0.8219 Intermediate Similarity NPC472262

  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 NPC314437 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
0.8811 High Similarity NPD5408 Approved
0.8811 High Similarity NPD5404 Approved
0.8811 High Similarity NPD5406 Approved
0.8811 High Similarity NPD5405 Approved
0.8483 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.84 Intermediate Similarity NPD7390 Discontinued
0.8227 Intermediate Similarity NPD1470 Approved
0.8025 Intermediate Similarity NPD6232 Discontinued
0.8013 Intermediate Similarity NPD3226 Approved
0.7988 Intermediate Similarity NPD7473 Discontinued
0.7987 Intermediate Similarity NPD7422 Clinical (unspecified phase)
0.7943 Intermediate Similarity NPD1201 Approved
0.7911 Intermediate Similarity NPD7411 Suspended
0.7898 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7853 Intermediate Similarity NPD6959 Discontinued
0.7847 Intermediate Similarity NPD1164 Approved
0.7818 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD2935 Discontinued
0.7812 Intermediate Similarity NPD7819 Suspended
0.7764 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7759 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7727 Intermediate Similarity NPD7003 Approved
0.7662 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.7661 Intermediate Similarity NPD8312 Approved
0.7661 Intermediate Similarity NPD8313 Approved
0.7647 Intermediate Similarity NPD2346 Discontinued
0.7643 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.763 Intermediate Similarity NPD8150 Discontinued
0.7625 Intermediate Similarity NPD4380 Phase 2
0.76 Intermediate Similarity NPD943 Approved
0.7574 Intermediate Similarity NPD5844 Phase 1
0.7562 Intermediate Similarity NPD7458 Discontinued
0.7543 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7532 Intermediate Similarity NPD2534 Approved
0.7532 Intermediate Similarity NPD2533 Approved
0.7532 Intermediate Similarity NPD2532 Approved
0.7516 Intermediate Similarity NPD3299 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD7768 Phase 2
0.7467 Intermediate Similarity NPD3764 Approved
0.7455 Intermediate Similarity NPD3749 Approved
0.7455 Intermediate Similarity NPD7075 Discontinued
0.7421 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.7403 Intermediate Similarity NPD2799 Discontinued
0.7403 Intermediate Similarity NPD1510 Phase 2
0.7394 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7375 Intermediate Similarity NPD6273 Approved
0.7374 Intermediate Similarity NPD6534 Approved
0.7374 Intermediate Similarity NPD6535 Approved
0.7337 Intermediate Similarity NPD7435 Discontinued
0.7318 Intermediate Similarity NPD6212 Phase 3
0.7318 Intermediate Similarity NPD6213 Phase 3
0.7318 Intermediate Similarity NPD6214 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD6801 Discontinued
0.7312 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7297 Intermediate Similarity NPD8319 Approved
0.7297 Intermediate Similarity NPD8320 Phase 1
0.729 Intermediate Similarity NPD651 Clinical (unspecified phase)
0.7285 Intermediate Similarity NPD7008 Discontinued
0.7278 Intermediate Similarity NPD8166 Discontinued
0.7278 Intermediate Similarity NPD3750 Approved
0.7273 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD1607 Approved
0.7268 Intermediate Similarity NPD6777 Approved
0.7268 Intermediate Similarity NPD6781 Approved
0.7268 Intermediate Similarity NPD6779 Approved
0.7268 Intermediate Similarity NPD6776 Approved
0.7268 Intermediate Similarity NPD6778 Approved
0.7268 Intermediate Similarity NPD6780 Approved
0.7268 Intermediate Similarity NPD6782 Approved
0.7261 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.7261 Intermediate Similarity NPD1549 Phase 2
0.7254 Intermediate Similarity NPD5951 Approved
0.7253 Intermediate Similarity NPD7699 Phase 2
0.7253 Intermediate Similarity NPD7700 Phase 2
0.7246 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7241 Intermediate Similarity NPD6559 Discontinued
0.7237 Intermediate Similarity NPD2313 Discontinued
0.7234 Intermediate Similarity NPD8151 Discontinued
0.7205 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.7204 Intermediate Similarity NPD7870 Phase 2
0.7204 Intermediate Similarity NPD7871 Phase 2
0.7197 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.7197 Intermediate Similarity NPD2344 Approved
0.7194 Intermediate Similarity NPD9266 Approved
0.7194 Intermediate Similarity NPD74 Approved
0.7193 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD6166 Phase 2
0.7192 Intermediate Similarity NPD3019 Approved
0.7192 Intermediate Similarity NPD7163 Clinical (unspecified phase)
0.719 Intermediate Similarity NPD6663 Approved
0.7188 Intermediate Similarity NPD3300 Phase 2
0.7184 Intermediate Similarity NPD7993 Clinical (unspecified phase)
0.717 Intermediate Similarity NPD4628 Phase 3
0.7153 Intermediate Similarity NPD9493 Approved
0.7152 Intermediate Similarity NPD5736 Approved
0.7151 Intermediate Similarity NPD7697 Approved
0.7151 Intermediate Similarity NPD7696 Phase 3
0.7151 Intermediate Similarity NPD7698 Approved
0.7143 Intermediate Similarity NPD1240 Approved
0.7126 Intermediate Similarity NPD5402 Approved
0.7126 Intermediate Similarity NPD8438 Clinical (unspecified phase)
0.7125 Intermediate Similarity NPD6190 Approved
0.7123 Intermediate Similarity NPD4196 Clinical (unspecified phase)
0.7122 Intermediate Similarity NPD9267 Approved
0.7122 Intermediate Similarity NPD9263 Approved
0.7122 Intermediate Similarity NPD9264 Approved
0.711 Intermediate Similarity NPD7177 Discontinued
0.711 Intermediate Similarity NPD3818 Discontinued
0.7105 Intermediate Similarity NPD7874 Approved
0.7105 Intermediate Similarity NPD7875 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD6599 Discontinued
0.7075 Intermediate Similarity NPD2932 Approved
0.7067 Intermediate Similarity NPD1283 Approved
0.7063 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7063 Intermediate Similarity NPD3400 Discontinued
0.7025 Intermediate Similarity NPD2796 Approved
0.7025 Intermediate Similarity NPD1551 Phase 2
0.702 Intermediate Similarity NPD1203 Approved
0.7019 Intermediate Similarity NPD2309 Approved
0.7013 Intermediate Similarity NPD3268 Approved
0.7012 Intermediate Similarity NPD5403 Approved
0.7011 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7006 Intermediate Similarity NPD1934 Approved
0.7006 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD7701 Phase 2
0.7 Intermediate Similarity NPD2342 Discontinued
0.6993 Remote Similarity NPD6832 Phase 2
0.6989 Remote Similarity NPD5953 Discontinued
0.6981 Remote Similarity NPD1471 Phase 3
0.6977 Remote Similarity NPD5710 Approved
0.6977 Remote Similarity NPD5711 Approved
0.6974 Remote Similarity NPD2798 Approved
0.6971 Remote Similarity NPD7804 Clinical (unspecified phase)
0.6962 Remote Similarity NPD3748 Approved
0.6959 Remote Similarity NPD4626 Approved
0.6959 Remote Similarity NPD5494 Approved
0.6948 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6947 Remote Similarity NPD6973 Clinical (unspecified phase)
0.6933 Remote Similarity NPD6799 Approved
0.6932 Remote Similarity NPD7074 Phase 3
0.6923 Remote Similarity NPD3817 Phase 2
0.6918 Remote Similarity NPD2438 Suspended
0.6915 Remote Similarity NPD6823 Phase 2
0.6905 Remote Similarity NPD37 Approved
0.6897 Remote Similarity NPD9281 Approved
0.6895 Remote Similarity NPD7211 Clinical (unspecified phase)
0.6891 Remote Similarity NPD7782 Clinical (unspecified phase)
0.6891 Remote Similarity NPD7783 Phase 2
0.6891 Remote Similarity NPD7801 Approved
0.689 Remote Similarity NPD5401 Approved
0.6882 Remote Similarity NPD3882 Suspended
0.6879 Remote Similarity NPD6808 Phase 2
0.6879 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6875 Remote Similarity NPD7054 Approved
0.6875 Remote Similarity NPD2343 Clinical (unspecified phase)
0.6871 Remote Similarity NPD7236 Approved
0.6867 Remote Similarity NPD1281 Approved
0.6867 Remote Similarity NPD7239 Suspended
0.6864 Remote Similarity NPD1465 Phase 2
0.6864 Remote Similarity NPD2801 Approved
0.6855 Remote Similarity NPD4308 Phase 3
0.6851 Remote Similarity NPD8434 Phase 2
0.6845 Remote Similarity NPD8285 Discontinued
0.6836 Remote Similarity NPD7472 Approved
0.6835 Remote Similarity NPD9261 Approved
0.6834 Remote Similarity NPD8155 Clinical (unspecified phase)
0.6829 Remote Similarity NPD1511 Approved
0.6828 Remote Similarity NPD4869 Clinical (unspecified phase)
0.6824 Remote Similarity NPD9545 Approved
0.6824 Remote Similarity NPD3091 Approved
0.6821 Remote Similarity NPD9269 Phase 2
0.6821 Remote Similarity NPD3972 Approved
0.6818 Remote Similarity NPD3751 Discontinued
0.6816 Remote Similarity NPD5026 Approved
0.6816 Remote Similarity NPD5028 Approved
0.6816 Remote Similarity NPD5034 Approved
0.6816 Remote Similarity NPD4954 Approved
0.6816 Remote Similarity NPD4955 Approved
0.6816 Remote Similarity NPD36 Approved
0.6815 Remote Similarity NPD2979 Phase 3
0.6807 Remote Similarity NPD6980 Clinical (unspecified phase)
0.68 Remote Similarity NPD3026 Approved
0.68 Remote Similarity NPD3023 Approved
0.6798 Remote Similarity NPD6797 Phase 2
0.6796 Remote Similarity NPD8055 Clinical (unspecified phase)
0.6795 Remote Similarity NPD411 Approved
0.6784 Remote Similarity NPD4967 Phase 2
0.6784 Remote Similarity NPD4965 Approved
0.6784 Remote Similarity NPD4966 Approved
0.6779 Remote Similarity NPD3025 Approved
0.6779 Remote Similarity NPD9268 Approved
0.6779 Remote Similarity NPD1651 Approved
0.6779 Remote Similarity NPD5691 Approved
0.6779 Remote Similarity NPD3024 Approved
0.6778 Remote Similarity NPD5035 Approved
0.6772 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6772 Remote Similarity NPD230 Phase 1

  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