Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC301717

*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
NPT582 Individual Protein Monoamine oxidase B Homo sapiens Inhibition = 40.0 % PMID[486163]
NPT261 Individual Protein Monoamine oxidase A Homo sapiens Inhibition = 40.0 % PMID[486163]

☑ 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 NPC301717 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
0.9516 High Similarity NPC2771
0.9444 High Similarity NPC125887
0.944 High Similarity NPC474264
0.9167 High Similarity NPC77955
0.916 High Similarity NPC292998
0.9111 High Similarity NPC171094
0.9062 High Similarity NPC298884
0.9008 High Similarity NPC474340
0.9008 High Similarity NPC284424
0.8976 High Similarity NPC56332
0.8955 High Similarity NPC254741
0.8952 High Similarity NPC54243
0.8915 High Similarity NPC22783
0.8915 High Similarity NPC41721
0.8872 High Similarity NPC1249
0.8871 High Similarity NPC171023
0.8871 High Similarity NPC32298
0.8864 High Similarity NPC278556
0.8849 High Similarity NPC469764
0.88 High Similarity NPC201284
0.88 High Similarity NPC35744
0.8797 High Similarity NPC182428
0.8797 High Similarity NPC473655
0.8797 High Similarity NPC101294
0.8786 High Similarity NPC469758
0.8786 High Similarity NPC196114
0.8777 High Similarity NPC189650
0.8768 High Similarity NPC24075
0.8759 High Similarity NPC136095
0.875 High Similarity NPC228661
0.875 High Similarity NPC103001
0.874 High Similarity NPC314329
0.8732 High Similarity NPC474052
0.8731 High Similarity NPC223354
0.8714 High Similarity NPC471590
0.8712 High Similarity NPC228184
0.8705 High Similarity NPC1534
0.8676 High Similarity NPC161196
0.8667 High Similarity NPC66705
0.8667 High Similarity NPC125269
0.8652 High Similarity NPC130176
0.8652 High Similarity NPC99454
0.8643 High Similarity NPC113089
0.8636 High Similarity NPC57552
0.8615 High Similarity NPC224657
0.8613 High Similarity NPC266597
0.8613 High Similarity NPC250266
0.8613 High Similarity NPC157855
0.8603 High Similarity NPC99854
0.8582 High Similarity NPC136278
0.8571 High Similarity NPC70853
0.8571 High Similarity NPC7569
0.8571 High Similarity NPC9966
0.8561 High Similarity NPC472409
0.8561 High Similarity NPC475017
0.8551 High Similarity NPC17848
0.8551 High Similarity NPC1268
0.854 High Similarity NPC231772
0.854 High Similarity NPC61546
0.854 High Similarity NPC234133
0.854 High Similarity NPC72452
0.854 High Similarity NPC473887
0.854 High Similarity NPC194281
0.854 High Similarity NPC47815
0.854 High Similarity NPC127447
0.854 High Similarity NPC29353
0.854 High Similarity NPC124784
0.8531 High Similarity NPC27221
0.8531 High Similarity NPC256672
0.8531 High Similarity NPC7025
0.8519 High Similarity NPC229646
0.8511 High Similarity NPC17262
0.8511 High Similarity NPC293201
0.8511 High Similarity NPC23955
0.85 High Similarity NPC185607
0.85 High Similarity NPC29536
0.85 High Similarity NPC103362
0.85 High Similarity NPC110969
0.8496 Intermediate Similarity NPC211120
0.8489 Intermediate Similarity NPC109232
0.8489 Intermediate Similarity NPC11566
0.8489 Intermediate Similarity NPC78913
0.8489 Intermediate Similarity NPC18260
0.8485 Intermediate Similarity NPC475496
0.8485 Intermediate Similarity NPC49852
0.8483 Intermediate Similarity NPC258249
0.8478 Intermediate Similarity NPC7013
0.8478 Intermediate Similarity NPC303644
0.8478 Intermediate Similarity NPC116632
0.8478 Intermediate Similarity NPC259685
0.8478 Intermediate Similarity NPC209560
0.8478 Intermediate Similarity NPC162680
0.8478 Intermediate Similarity NPC181124
0.8478 Intermediate Similarity NPC294409
0.8478 Intermediate Similarity NPC212767
0.8472 Intermediate Similarity NPC288036
0.8472 Intermediate Similarity NPC65589
0.8472 Intermediate Similarity NPC97029
0.8472 Intermediate Similarity NPC158338
0.8472 Intermediate Similarity NPC100985
0.8472 Intermediate Similarity NPC269420
0.8472 Intermediate Similarity NPC97028
0.8467 Intermediate Similarity NPC141934
0.8467 Intermediate Similarity NPC46869
0.8462 Intermediate Similarity NPC470511
0.8462 Intermediate Similarity NPC22005
0.8462 Intermediate Similarity NPC299923
0.8462 Intermediate Similarity NPC7943
0.8462 Intermediate Similarity NPC123202
0.8462 Intermediate Similarity NPC205522
0.8462 Intermediate Similarity NPC93730
0.8456 Intermediate Similarity NPC57601
0.8451 Intermediate Similarity NPC234629
0.8451 Intermediate Similarity NPC49282
0.8451 Intermediate Similarity NPC311741
0.8451 Intermediate Similarity NPC179970
0.8444 Intermediate Similarity NPC183103
0.8444 Intermediate Similarity NPC113006
0.844 Intermediate Similarity NPC226636
0.844 Intermediate Similarity NPC167663
0.844 Intermediate Similarity NPC202981
0.844 Intermediate Similarity NPC472840
0.844 Intermediate Similarity NPC73028
0.844 Intermediate Similarity NPC310340
0.844 Intermediate Similarity NPC11561
0.8433 Intermediate Similarity NPC39753
0.8433 Intermediate Similarity NPC115998
0.8433 Intermediate Similarity NPC278787
0.8429 Intermediate Similarity NPC305355
0.8429 Intermediate Similarity NPC475680
0.8429 Intermediate Similarity NPC150522
0.8429 Intermediate Similarity NPC281207
0.8429 Intermediate Similarity NPC269652
0.8429 Intermediate Similarity NPC241100
0.8429 Intermediate Similarity NPC172986
0.8429 Intermediate Similarity NPC270883
0.8429 Intermediate Similarity NPC159275
0.8429 Intermediate Similarity NPC145673
0.8429 Intermediate Similarity NPC261227
0.8421 Intermediate Similarity NPC473907
0.8417 Intermediate Similarity NPC188947
0.8417 Intermediate Similarity NPC309154
0.8417 Intermediate Similarity NPC276905
0.8417 Intermediate Similarity NPC55162
0.8417 Intermediate Similarity NPC280284
0.8417 Intermediate Similarity NPC12175
0.8417 Intermediate Similarity NPC278323
0.8417 Intermediate Similarity NPC201395
0.8417 Intermediate Similarity NPC124269
0.8417 Intermediate Similarity NPC279668
0.8417 Intermediate Similarity NPC90665
0.8417 Intermediate Similarity NPC99333
0.8414 Intermediate Similarity NPC189270
0.8414 Intermediate Similarity NPC474660
0.8414 Intermediate Similarity NPC5840
0.8409 Intermediate Similarity NPC237868
0.8406 Intermediate Similarity NPC473391
0.8406 Intermediate Similarity NPC13408
0.8406 Intermediate Similarity NPC193792
0.8406 Intermediate Similarity NPC240593
0.8406 Intermediate Similarity NPC472516
0.8406 Intermediate Similarity NPC472364
0.8403 Intermediate Similarity NPC10304
0.8403 Intermediate Similarity NPC63256
0.8397 Intermediate Similarity NPC193805
0.8394 Intermediate Similarity NPC172262
0.8394 Intermediate Similarity NPC298900
0.8392 Intermediate Similarity NPC40818
0.8392 Intermediate Similarity NPC14958
0.8392 Intermediate Similarity NPC310259
0.8392 Intermediate Similarity NPC231013
0.8392 Intermediate Similarity NPC110639
0.8392 Intermediate Similarity NPC215932
0.8392 Intermediate Similarity NPC106461
0.8392 Intermediate Similarity NPC473927
0.838 Intermediate Similarity NPC18585
0.838 Intermediate Similarity NPC59522
0.838 Intermediate Similarity NPC166138
0.838 Intermediate Similarity NPC106985
0.837 Intermediate Similarity NPC141549
0.837 Intermediate Similarity NPC137264
0.8369 Intermediate Similarity NPC124467
0.8369 Intermediate Similarity NPC147688
0.8369 Intermediate Similarity NPC214919
0.8369 Intermediate Similarity NPC118840
0.8369 Intermediate Similarity NPC282300
0.8369 Intermediate Similarity NPC205006
0.8369 Intermediate Similarity NPC136840
0.8369 Intermediate Similarity NPC64908
0.8369 Intermediate Similarity NPC3188
0.8369 Intermediate Similarity NPC156590
0.8367 Intermediate Similarity NPC210942
0.8367 Intermediate Similarity NPC169990
0.8367 Intermediate Similarity NPC193200
0.8367 Intermediate Similarity NPC72370
0.8367 Intermediate Similarity NPC329844
0.8367 Intermediate Similarity NPC477691
0.8358 Intermediate Similarity NPC473894
0.8358 Intermediate Similarity NPC197425
0.8357 Intermediate Similarity NPC473209

  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 NPC301717 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
0.8955 High Similarity NPD2796 Approved
0.874 High Similarity NPD1547 Clinical (unspecified phase)
0.8456 Intermediate Similarity NPD1607 Approved
0.8409 Intermediate Similarity NPD2798 Approved
0.8345 Intermediate Similarity NPD2346 Discontinued
0.8333 Intermediate Similarity NPD1510 Phase 2
0.8333 Intermediate Similarity NPD3748 Approved
0.8322 Intermediate Similarity NPD4378 Clinical (unspecified phase)
0.8309 Intermediate Similarity NPD1240 Approved
0.8296 Intermediate Similarity NPD2313 Discontinued
0.8286 Intermediate Similarity NPD1549 Phase 2
0.8244 Intermediate Similarity NPD3972 Approved
0.8219 Intermediate Similarity NPD3226 Approved
0.8214 Intermediate Similarity NPD1550 Clinical (unspecified phase)
0.8214 Intermediate Similarity NPD1552 Clinical (unspecified phase)
0.8201 Intermediate Similarity NPD2799 Discontinued
0.8175 Intermediate Similarity NPD4307 Phase 2
0.8175 Intermediate Similarity NPD1241 Discontinued
0.8148 Intermediate Similarity NPD6832 Phase 2
0.8125 Intermediate Similarity NPD1511 Approved
0.8121 Intermediate Similarity NPD7819 Suspended
0.8116 Intermediate Similarity NPD1899 Clinical (unspecified phase)
0.8099 Intermediate Similarity NPD7421 Clinical (unspecified phase)
0.8099 Intermediate Similarity NPD1243 Approved
0.8085 Intermediate Similarity NPD2344 Approved
0.8069 Intermediate Similarity NPD7410 Clinical (unspecified phase)
0.8054 Intermediate Similarity NPD1934 Approved
0.8042 Intermediate Similarity NPD3750 Approved
0.8041 Intermediate Similarity NPD6599 Discontinued
0.8015 Intermediate Similarity NPD17 Approved
0.8014 Intermediate Similarity NPD1551 Phase 2
0.8014 Intermediate Similarity NPD1512 Approved
0.8014 Intermediate Similarity NPD2935 Discontinued
0.8 Intermediate Similarity NPD2393 Clinical (unspecified phase)
0.8 Intermediate Similarity NPD6799 Approved
0.8 Intermediate Similarity NPD2801 Approved
0.7985 Intermediate Similarity NPD1876 Approved
0.7947 Intermediate Similarity NPD3817 Phase 2
0.7943 Intermediate Similarity NPD4308 Phase 3
0.7939 Intermediate Similarity NPD1651 Approved
0.7931 Intermediate Similarity NPD643 Clinical (unspecified phase)
0.7917 Intermediate Similarity NPD4628 Phase 3
0.7881 Intermediate Similarity NPD7096 Clinical (unspecified phase)
0.7867 Intermediate Similarity NPD7411 Suspended
0.7862 Intermediate Similarity NPD2309 Approved
0.7857 Intermediate Similarity NPD5494 Approved
0.7857 Intermediate Similarity NPD1933 Approved
0.7838 Intermediate Similarity NPD920 Approved
0.7836 Intermediate Similarity NPD1608 Approved
0.7832 Intermediate Similarity NPD1471 Phase 3
0.7823 Intermediate Similarity NPD5401 Approved
0.7823 Intermediate Similarity NPD642 Clinical (unspecified phase)
0.7815 Intermediate Similarity NPD6801 Discontinued
0.78 Intermediate Similarity NPD4380 Phase 2
0.7794 Intermediate Similarity NPD3266 Approved
0.7794 Intermediate Similarity NPD3267 Approved
0.7794 Intermediate Similarity NPD1203 Approved
0.7778 Intermediate Similarity NPD3882 Suspended
0.7778 Intermediate Similarity NPD970 Clinical (unspecified phase)
0.777 Intermediate Similarity NPD411 Approved
0.7761 Intermediate Similarity NPD1281 Approved
0.7761 Intermediate Similarity NPD1201 Approved
0.7727 Intermediate Similarity NPD7075 Discontinued
0.7727 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7718 Intermediate Similarity NPD5403 Approved
0.7712 Intermediate Similarity NPD5402 Approved
0.7712 Intermediate Similarity NPD8443 Clinical (unspecified phase)
0.7704 Intermediate Similarity NPD9717 Approved
0.7692 Intermediate Similarity NPD6959 Discontinued
0.7677 Intermediate Similarity NPD919 Approved
0.7664 Intermediate Similarity NPD1470 Approved
0.7664 Intermediate Similarity NPD2797 Approved
0.7662 Intermediate Similarity NPD7768 Phase 2
0.7609 Intermediate Similarity NPD1019 Discontinued
0.7595 Intermediate Similarity NPD3926 Phase 2
0.7593 Intermediate Similarity NPD6559 Discontinued
0.7591 Intermediate Similarity NPD1283 Approved
0.7582 Intermediate Similarity NPD6844 Discontinued
0.758 Intermediate Similarity NPD1247 Approved
0.7562 Intermediate Similarity NPD3818 Discontinued
0.7551 Intermediate Similarity NPD7003 Approved
0.7551 Intermediate Similarity NPD1878 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD6168 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD6167 Clinical (unspecified phase)
0.7547 Intermediate Similarity NPD6166 Phase 2
0.7537 Intermediate Similarity NPD5691 Approved
0.7533 Intermediate Similarity NPD6273 Approved
0.7519 Intermediate Similarity NPD5536 Phase 2
0.7518 Intermediate Similarity NPD6859 Clinical (unspecified phase)
0.7518 Intermediate Similarity NPD3268 Approved
0.7517 Intermediate Similarity NPD6100 Approved
0.7517 Intermediate Similarity NPD6099 Approved
0.75 Intermediate Similarity NPD3749 Approved
0.7483 Intermediate Similarity NPD447 Suspended
0.7483 Intermediate Similarity NPD6980 Clinical (unspecified phase)
0.7481 Intermediate Similarity NPD1778 Approved
0.7468 Intermediate Similarity NPD6280 Approved
0.7468 Intermediate Similarity NPD6279 Approved
0.7467 Intermediate Similarity NPD4661 Approved
0.7467 Intermediate Similarity NPD4662 Approved
0.7466 Intermediate Similarity NPD2343 Clinical (unspecified phase)
0.7465 Intermediate Similarity NPD8032 Phase 2
0.7453 Intermediate Similarity NPD7893 Clinical (unspecified phase)
0.7448 Intermediate Similarity NPD7033 Discontinued
0.7448 Intermediate Similarity NPD1509 Clinical (unspecified phase)
0.7438 Intermediate Similarity NPD7852 Clinical (unspecified phase)
0.7432 Intermediate Similarity NPD6398 Clinical (unspecified phase)
0.7421 Intermediate Similarity NPD6232 Discontinued
0.7413 Intermediate Similarity NPD3142 Approved
0.7413 Intermediate Similarity NPD2979 Phase 3
0.7413 Intermediate Similarity NPD3140 Approved
0.7407 Intermediate Similarity NPD7054 Approved
0.7405 Intermediate Similarity NPD5535 Approved
0.7394 Intermediate Similarity NPD6798 Discontinued
0.7394 Intermediate Similarity NPD1296 Phase 2
0.7394 Intermediate Similarity NPD3764 Approved
0.7391 Intermediate Similarity NPD7473 Discontinued
0.7386 Intermediate Similarity NPD5808 Clinical (unspecified phase)
0.7383 Intermediate Similarity NPD3295 Clinical (unspecified phase)
0.7372 Intermediate Similarity NPD5616 Clinical (unspecified phase)
0.7365 Intermediate Similarity NPD2800 Approved
0.7362 Intermediate Similarity NPD7074 Phase 3
0.7362 Intermediate Similarity NPD7472 Approved
0.7353 Intermediate Similarity NPD4626 Approved
0.7351 Intermediate Similarity NPD2533 Approved
0.7351 Intermediate Similarity NPD7004 Clinical (unspecified phase)
0.7351 Intermediate Similarity NPD2534 Approved
0.7351 Intermediate Similarity NPD2532 Approved
0.7347 Intermediate Similarity NPD2355 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD2353 Approved
0.7338 Intermediate Similarity NPD3225 Approved
0.7333 Intermediate Similarity NPD9545 Approved
0.7333 Intermediate Similarity NPD1894 Discontinued
0.7333 Intermediate Similarity NPD1548 Phase 1
0.7325 Intermediate Similarity NPD4868 Clinical (unspecified phase)
0.7317 Intermediate Similarity NPD6797 Phase 2
0.7313 Intermediate Similarity NPD9493 Approved
0.7305 Intermediate Similarity NPD2861 Phase 2
0.7301 Intermediate Similarity NPD5844 Phase 1
0.7301 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD943 Approved
0.729 Intermediate Similarity NPD5889 Approved
0.729 Intermediate Similarity NPD5890 Approved
0.7285 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7279 Intermediate Similarity NPD5406 Approved
0.7279 Intermediate Similarity NPD5404 Approved
0.7279 Intermediate Similarity NPD5405 Approved
0.7279 Intermediate Similarity NPD5408 Approved
0.7279 Intermediate Similarity NPD5585 Approved
0.7273 Intermediate Similarity NPD7458 Discontinued
0.7273 Intermediate Similarity NPD7251 Discontinued
0.7267 Intermediate Similarity NPD3887 Approved
0.7266 Intermediate Similarity NPD9697 Approved
0.7261 Intermediate Similarity NPD2296 Approved
0.7261 Intermediate Similarity NPD4288 Approved
0.7248 Intermediate Similarity NPD2654 Approved
0.7246 Intermediate Similarity NPD422 Phase 1
0.7246 Intermediate Similarity NPD1611 Approved
0.7246 Intermediate Similarity NPD1610 Phase 2
0.7241 Intermediate Similarity NPD6355 Discontinued
0.7229 Intermediate Similarity NPD7808 Phase 3
0.7226 Intermediate Similarity NPD6585 Discontinued
0.7203 Intermediate Similarity NPD4625 Phase 3
0.7197 Intermediate Similarity NPD1609 Clinical (unspecified phase)
0.7186 Intermediate Similarity NPD8312 Approved
0.7186 Intermediate Similarity NPD8313 Approved
0.7185 Intermediate Similarity NPD405 Clinical (unspecified phase)
0.7162 Intermediate Similarity NPD2438 Suspended
0.7162 Intermediate Similarity NPD4477 Approved
0.7162 Intermediate Similarity NPD4476 Approved
0.7162 Intermediate Similarity NPD2531 Phase 2
0.7152 Intermediate Similarity NPD2354 Approved
0.7143 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD3869 Phase 3
0.7143 Intermediate Similarity NPD3873 Phase 3
0.7143 Intermediate Similarity NPD4749 Approved
0.7134 Intermediate Similarity NPD7177 Discontinued
0.7133 Intermediate Similarity NPD4908 Phase 1
0.7126 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7126 Intermediate Similarity NPD4419 Clinical (unspecified phase)
0.7123 Intermediate Similarity NPD4622 Approved
0.7123 Intermediate Similarity NPD4618 Approved
0.7117 Intermediate Similarity NPD7784 Clinical (unspecified phase)
0.7108 Intermediate Similarity NPD5953 Discontinued
0.7099 Intermediate Similarity NPD6808 Phase 2
0.709 Intermediate Similarity NPD5283 Phase 1
0.7083 Intermediate Similarity NPD7095 Approved
0.7078 Intermediate Similarity NPD5049 Phase 3
0.7077 Intermediate Similarity NPD3134 Approved
0.7076 Intermediate Similarity NPD8397 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD6651 Approved
0.7071 Intermediate Similarity NPD1481 Phase 2
0.707 Intermediate Similarity NPD6385 Approved
0.707 Intermediate Similarity NPD6386 Approved
0.7063 Intermediate Similarity NPD9494 Approved
0.7059 Intermediate Similarity NPD7390 Discontinued
0.7051 Intermediate Similarity NPD2649 Approved
0.7051 Intermediate Similarity NPD2651 Approved
0.705 Intermediate Similarity NPD3496 Discontinued
0.7045 Intermediate Similarity NPD5451 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