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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Similar NPs/Drugs  

  Natural Product: NPC127082

*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
NPT2245 Cell Line SiHa Homo sapiens EC50 = 1200.0 nM PMID[537053]
NPT874 Individual Protein Monocarboxylate transporter 4 Homo sapiens Ratio IC50 = 50.0 n.a. PMID[537053]
NPT874 Individual Protein Monocarboxylate transporter 4 Homo sapiens IC50 = 730.0 nM PMID[537053]

☑ 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 NPC127082 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
0.7737 Intermediate Similarity NPC15987
0.7565 Intermediate Similarity NPC301292
0.7565 Intermediate Similarity NPC313112
0.7526 Intermediate Similarity NPC234933
0.7475 Intermediate Similarity NPC305542
0.7461 Intermediate Similarity NPC288759
0.7437 Intermediate Similarity NPC30749
0.7398 Intermediate Similarity NPC198160
0.7354 Intermediate Similarity NPC206109
0.7354 Intermediate Similarity NPC114039
0.7316 Intermediate Similarity NPC471825
0.7313 Intermediate Similarity NPC176113
0.7302 Intermediate Similarity NPC28510
0.73 Intermediate Similarity NPC116178
0.7273 Intermediate Similarity NPC329567
0.7273 Intermediate Similarity NPC330683
0.7264 Intermediate Similarity NPC217903
0.7264 Intermediate Similarity NPC321166
0.725 Intermediate Similarity NPC218303
0.7249 Intermediate Similarity NPC474059
0.7231 Intermediate Similarity NPC232600
0.7222 Intermediate Similarity NPC212123
0.7216 Intermediate Similarity NPC241263
0.7177 Intermediate Similarity NPC13249
0.7151 Intermediate Similarity NPC204867
0.7151 Intermediate Similarity NPC327005
0.715 Intermediate Similarity NPC303214
0.712 Intermediate Similarity NPC1820
0.7111 Intermediate Similarity NPC299582
0.7097 Intermediate Similarity NPC241704
0.7049 Intermediate Similarity NPC471604
0.7031 Intermediate Similarity NPC22476
0.703 Intermediate Similarity NPC474366
0.7026 Intermediate Similarity NPC472191
0.7021 Intermediate Similarity NPC32154
0.7019 Intermediate Similarity NPC329830
0.7016 Intermediate Similarity NPC477186
0.7016 Intermediate Similarity NPC320088
0.7005 Intermediate Similarity NPC298320
0.7 Intermediate Similarity NPC276674
0.7 Intermediate Similarity NPC33902
0.6979 Remote Similarity NPC474904
0.6961 Remote Similarity NPC127996
0.695 Remote Similarity NPC87714
0.6943 Remote Similarity NPC475411
0.6943 Remote Similarity NPC203628
0.6938 Remote Similarity NPC7560
0.6919 Remote Similarity NPC67904
0.6912 Remote Similarity NPC295479
0.6912 Remote Similarity NPC220241
0.6907 Remote Similarity NPC473004
0.6904 Remote Similarity NPC17677
0.6898 Remote Similarity NPC285941
0.6897 Remote Similarity NPC475133
0.6891 Remote Similarity NPC473569
0.689 Remote Similarity NPC128115
0.6888 Remote Similarity NPC162653
0.6888 Remote Similarity NPC170333
0.6878 Remote Similarity NPC190461
0.6872 Remote Similarity NPC78284
0.6863 Remote Similarity NPC269449
0.6816 Remote Similarity NPC41216
0.6812 Remote Similarity NPC148391
0.6809 Remote Similarity NPC477187
0.6806 Remote Similarity NPC179704
0.6796 Remote Similarity NPC119722
0.6788 Remote Similarity NPC21425
0.6771 Remote Similarity NPC249405
0.6765 Remote Similarity NPC470931
0.6763 Remote Similarity NPC114468
0.6762 Remote Similarity NPC219397
0.6761 Remote Similarity NPC115588
0.6751 Remote Similarity NPC230313
0.675 Remote Similarity NPC127178
0.6738 Remote Similarity NPC477185
0.6737 Remote Similarity NPC70092
0.6736 Remote Similarity NPC262725
0.6731 Remote Similarity NPC189661
0.6731 Remote Similarity NPC2905
0.673 Remote Similarity NPC10653
0.673 Remote Similarity NPC318525
0.6729 Remote Similarity NPC285254
0.6729 Remote Similarity NPC26928
0.6721 Remote Similarity NPC199737
0.672 Remote Similarity NPC9475
0.6718 Remote Similarity NPC312531
0.6716 Remote Similarity NPC471489
0.6714 Remote Similarity NPC134702
0.6714 Remote Similarity NPC182853
0.6712 Remote Similarity NPC469722
0.6702 Remote Similarity NPC288305
0.6702 Remote Similarity NPC116096
0.6702 Remote Similarity NPC309692
0.6701 Remote Similarity NPC302001
0.67 Remote Similarity NPC133156
0.67 Remote Similarity NPC475147
0.6699 Remote Similarity NPC470002
0.6699 Remote Similarity NPC470001
0.6698 Remote Similarity NPC99724
0.6698 Remote Similarity NPC248903
0.6685 Remote Similarity NPC144691
0.6684 Remote Similarity NPC473007
0.6683 Remote Similarity NPC161804
0.6667 Remote Similarity NPC168153
0.6667 Remote Similarity NPC148124
0.6667 Remote Similarity NPC126556
0.6652 Remote Similarity NPC151171
0.6651 Remote Similarity NPC174760
0.665 Remote Similarity NPC193906
0.665 Remote Similarity NPC23080
0.665 Remote Similarity NPC100863
0.6649 Remote Similarity NPC287588
0.6649 Remote Similarity NPC474881
0.6648 Remote Similarity NPC295691
0.6648 Remote Similarity NPC278799
0.6648 Remote Similarity NPC276588
0.6648 Remote Similarity NPC204828
0.6648 Remote Similarity NPC127674
0.6648 Remote Similarity NPC189266
0.6648 Remote Similarity NPC249797
0.6648 Remote Similarity NPC184026
0.6648 Remote Similarity NPC193949
0.6648 Remote Similarity NPC2413
0.6648 Remote Similarity NPC469817
0.6648 Remote Similarity NPC172765
0.6648 Remote Similarity NPC39701
0.6648 Remote Similarity NPC54379
0.6648 Remote Similarity NPC110416
0.6648 Remote Similarity NPC5238
0.6648 Remote Similarity NPC207757
0.6635 Remote Similarity NPC77777
0.6635 Remote Similarity NPC159815
0.6634 Remote Similarity NPC478075
0.6633 Remote Similarity NPC473008
0.6633 Remote Similarity NPC469437
0.6633 Remote Similarity NPC174629
0.663 Remote Similarity NPC221864
0.662 Remote Similarity NPC76478
0.662 Remote Similarity NPC128476
0.662 Remote Similarity NPC118189
0.6618 Remote Similarity NPC476651
0.6616 Remote Similarity NPC203972
0.6608 Remote Similarity NPC470441
0.6604 Remote Similarity NPC288110
0.6604 Remote Similarity NPC37957
0.6601 Remote Similarity NPC291535
0.6601 Remote Similarity NPC475112
0.6601 Remote Similarity NPC475085
0.6595 Remote Similarity NPC235143
0.6595 Remote Similarity NPC119649
0.6595 Remote Similarity NPC205255
0.6595 Remote Similarity NPC271388
0.6595 Remote Similarity NPC230956
0.6584 Remote Similarity NPC11017
0.6579 Remote Similarity NPC288943
0.6575 Remote Similarity NPC476579
0.6573 Remote Similarity NPC476069
0.657 Remote Similarity NPC477160
0.6568 Remote Similarity NPC231382
0.6564 Remote Similarity NPC475981
0.6564 Remote Similarity NPC474746
0.6559 Remote Similarity NPC24954
0.6559 Remote Similarity NPC80759
0.6559 Remote Similarity NPC79402
0.6553 Remote Similarity NPC308943
0.655 Remote Similarity NPC477258
0.6548 Remote Similarity NPC166979
0.654 Remote Similarity NPC234772
0.6537 Remote Similarity NPC268077
0.6536 Remote Similarity NPC16107
0.6536 Remote Similarity NPC210437
0.6536 Remote Similarity NPC106295
0.6536 Remote Similarity NPC51957
0.6536 Remote Similarity NPC476144
0.6535 Remote Similarity NPC212163
0.6534 Remote Similarity NPC308197
0.6528 Remote Similarity NPC19175
0.6526 Remote Similarity NPC222046
0.6524 Remote Similarity NPC59567
0.6524 Remote Similarity NPC324144
0.6524 Remote Similarity NPC268223
0.6522 Remote Similarity NPC205926
0.6522 Remote Similarity NPC207873
0.6522 Remote Similarity NPC100573
0.6519 Remote Similarity NPC97221
0.6519 Remote Similarity NPC88249
0.6519 Remote Similarity NPC151895
0.6519 Remote Similarity NPC220858
0.6519 Remote Similarity NPC192768
0.651 Remote Similarity NPC287152
0.6509 Remote Similarity NPC169402
0.6509 Remote Similarity NPC283079
0.6508 Remote Similarity NPC112336
0.6508 Remote Similarity NPC474814
0.6505 Remote Similarity NPC477161
0.6505 Remote Similarity NPC166014
0.6505 Remote Similarity NPC27410
0.6505 Remote Similarity NPC195787
0.6505 Remote Similarity NPC476106
0.6505 Remote Similarity NPC246140

  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 NPC127082 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
0.7749 Intermediate Similarity NPD3298 Approved
0.7672 Intermediate Similarity NPD3297 Approved
0.7556 Intermediate Similarity NPD3793 Phase 3
0.7418 Intermediate Similarity NPD5900 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD5521 Clinical (unspecified phase)
0.7292 Intermediate Similarity NPD7238 Clinical (unspecified phase)
0.7273 Intermediate Similarity NPD2907 Approved
0.7273 Intermediate Similarity NPD2906 Approved
0.7255 Intermediate Similarity NPD5496 Approved
0.7151 Intermediate Similarity NPD955 Approved
0.7135 Intermediate Similarity NPD1012 Discontinued
0.7128 Intermediate Similarity NPD6874 Approved
0.7105 Intermediate Similarity NPD6608 Clinical (unspecified phase)
0.7079 Intermediate Similarity NPD1945 Phase 1
0.7071 Intermediate Similarity NPD7064 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD6357 Discontinued
0.7011 Intermediate Similarity NPD2248 Approved
0.7011 Intermediate Similarity NPD2246 Approved
0.6983 Remote Similarity NPD2842 Clinical (unspecified phase)
0.697 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6952 Remote Similarity NPD7479 Phase 2
0.6935 Remote Similarity NPD956 Clinical (unspecified phase)
0.6915 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6891 Remote Similarity NPD5928 Phase 1
0.6885 Remote Similarity NPD2162 Clinical (unspecified phase)
0.6872 Remote Similarity NPD3912 Discontinued
0.6866 Remote Similarity NPD4456 Clinical (unspecified phase)
0.6863 Remote Similarity NPD5860 Discontinued
0.6853 Remote Similarity NPD6621 Clinical (unspecified phase)
0.6848 Remote Similarity NPD4986 Clinical (unspecified phase)
0.6821 Remote Similarity NPD5937 Approved
0.6818 Remote Similarity NPD2335 Discontinued
0.6811 Remote Similarity NPD5186 Approved
0.6811 Remote Similarity NPD5183 Approved
0.681 Remote Similarity NPD3783 Clinical (unspecified phase)
0.68 Remote Similarity NPD6667 Approved
0.68 Remote Similarity NPD6666 Approved
0.6798 Remote Similarity NPD4596 Phase 1
0.6798 Remote Similarity NPD814 Clinical (unspecified phase)
0.6793 Remote Similarity NPD3251 Approved
0.6788 Remote Similarity NPD3120 Approved
0.6788 Remote Similarity NPD3119 Phase 1
0.6776 Remote Similarity NPD8005 Clinical (unspecified phase)
0.6771 Remote Similarity NPD8167 Discontinued
0.6769 Remote Similarity NPD6656 Clinical (unspecified phase)
0.6765 Remote Similarity NPD4022 Approved
0.6765 Remote Similarity NPD8027 Approved
0.6765 Remote Similarity NPD4082 Approved
0.6765 Remote Similarity NPD3472 Approved
0.6757 Remote Similarity NPD6457 Approved
0.6753 Remote Similarity NPD5620 Clinical (unspecified phase)
0.6746 Remote Similarity NPD3940 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5587 Approved
0.6734 Remote Similarity NPD4668 Phase 2
0.673 Remote Similarity NPD3437 Discontinued
0.6729 Remote Similarity NPD7186 Phase 3
0.6722 Remote Similarity NPD6585 Discontinued
0.6702 Remote Similarity NPD3422 Phase 3
0.6702 Remote Similarity NPD3423 Phase 2
0.6701 Remote Similarity NPD4539 Phase 1
0.67 Remote Similarity NPD5547 Clinical (unspecified phase)
0.6699 Remote Similarity NPD3372 Discontinued
0.6685 Remote Similarity NPD2366 Approved
0.6685 Remote Similarity NPD5889 Approved
0.6685 Remote Similarity NPD5890 Approved
0.6667 Remote Similarity NPD6861 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5811 Approved
0.6667 Remote Similarity NPD4771 Phase 2
0.6649 Remote Similarity NPD6496 Clinical (unspecified phase)
0.6649 Remote Similarity NPD6654 Clinical (unspecified phase)
0.6649 Remote Similarity NPD3377 Discontinued
0.6648 Remote Similarity NPD7427 Discontinued
0.6648 Remote Similarity NPD1769 Discontinued
0.6635 Remote Similarity NPD4492 Approved
0.6635 Remote Similarity NPD4494 Approved
0.6633 Remote Similarity NPD8249 Clinical (unspecified phase)
0.6632 Remote Similarity NPD7877 Suspended
0.663 Remote Similarity NPD5617 Suspended
0.663 Remote Similarity NPD3296 Phase 1
0.6622 Remote Similarity NPD7025 Clinical (unspecified phase)
0.6618 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6614 Remote Similarity NPD3446 Phase 1
0.6611 Remote Similarity NPD4003 Phase 3
0.6609 Remote Similarity NPD7752 Approved
0.6609 Remote Similarity NPD7753 Approved
0.6604 Remote Similarity NPD2899 Discontinued
0.6602 Remote Similarity NPD6593 Clinical (unspecified phase)
0.6596 Remote Similarity NPD2388 Discontinued
0.6584 Remote Similarity NPD4396 Clinical (unspecified phase)
0.6579 Remote Similarity NPD4498 Clinical (unspecified phase)
0.6573 Remote Similarity NPD5433 Clinical (unspecified phase)
0.656 Remote Similarity NPD4981 Phase 2
0.656 Remote Similarity NPD6199 Discontinued
0.6555 Remote Similarity NPD7178 Clinical (unspecified phase)
0.6553 Remote Similarity NPD7043 Discontinued
0.6552 Remote Similarity NPD6604 Discontinued
0.6549 Remote Similarity NPD5488 Discontinued
0.6545 Remote Similarity NPD3965 Phase 1
0.6538 Remote Similarity NPD6502 Phase 2
0.6536 Remote Similarity NPD4584 Approved
0.6535 Remote Similarity NPD3837 Clinical (unspecified phase)
0.6533 Remote Similarity NPD7262 Phase 1
0.6531 Remote Similarity NPD3065 Discontinued
0.6524 Remote Similarity NPD6037 Discontinued
0.6524 Remote Similarity NPD2904 Discontinued
0.6517 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6513 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6509 Remote Similarity NPD3949 Clinical (unspecified phase)
0.6508 Remote Similarity NPD2216 Approved
0.6508 Remote Similarity NPD2215 Approved
0.6507 Remote Similarity NPD683 Approved
0.6505 Remote Similarity NPD6533 Clinical (unspecified phase)
0.6505 Remote Similarity NPD6905 Phase 2
0.6503 Remote Similarity NPD4772 Phase 2
0.6503 Remote Similarity NPD4773 Phase 2
0.6488 Remote Similarity NPD848 Approved
0.6488 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6488 Remote Similarity NPD850 Approved
0.6488 Remote Similarity NPD849 Approved
0.6486 Remote Similarity NPD6063 Approved
0.648 Remote Similarity NPD6339 Approved
0.648 Remote Similarity NPD6340 Approved
0.6477 Remote Similarity NPD2167 Clinical (unspecified phase)
0.6477 Remote Similarity NPD2168 Clinical (unspecified phase)
0.6476 Remote Similarity NPD7069 Discontinued
0.6474 Remote Similarity NPD2898 Approved
0.6468 Remote Similarity NPD3964 Approved
0.6463 Remote Similarity NPD6525 Clinical (unspecified phase)
0.6459 Remote Similarity NPD4997 Clinical (unspecified phase)
0.6459 Remote Similarity NPD3893 Discontinued
0.6456 Remote Similarity NPD3946 Clinical (unspecified phase)
0.6456 Remote Similarity NPD6644 Discontinued
0.6455 Remote Similarity NPD4724 Clinical (unspecified phase)
0.6452 Remote Similarity NPD3925 Approved
0.644 Remote Similarity NPD5938 Phase 3
0.6439 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6436 Remote Similarity NPD6284 Clinical (unspecified phase)
0.6432 Remote Similarity NPD6060 Clinical (unspecified phase)
0.6429 Remote Similarity NPD4493 Discontinued
0.6425 Remote Similarity NPD7174 Clinical (unspecified phase)
0.642 Remote Similarity NPD9274 Approved
0.642 Remote Similarity NPD9276 Approved
0.642 Remote Similarity NPD9278 Suspended
0.642 Remote Similarity NPD7083 Clinical (unspecified phase)
0.642 Remote Similarity NPD9275 Approved
0.6418 Remote Similarity NPD4418 Discontinued
0.6416 Remote Similarity NPD2791 Discontinued
0.6416 Remote Similarity NPD9694 Discovery
0.6415 Remote Similarity NPD5417 Clinical (unspecified phase)
0.641 Remote Similarity NPD2166 Phase 3
0.641 Remote Similarity NPD4012 Approved
0.6406 Remote Similarity NPD5940 Clinical (unspecified phase)
0.6402 Remote Similarity NPD6107 Approved
0.6402 Remote Similarity NPD1926 Approved
0.6402 Remote Similarity NPD3511 Discontinued
0.6402 Remote Similarity NPD7395 Discontinued
0.64 Remote Similarity NPD4740 Approved
0.64 Remote Similarity NPD3601 Discontinued
0.64 Remote Similarity NPD7560 Approved
0.6398 Remote Similarity NPD3888 Discontinued
0.6393 Remote Similarity NPD8158 Clinical (unspecified phase)
0.6392 Remote Similarity NPD1717 Clinical (unspecified phase)
0.6387 Remote Similarity NPD6607 Clinical (unspecified phase)
0.6387 Remote Similarity NPD4481 Phase 3
0.6385 Remote Similarity NPD6744 Clinical (unspecified phase)
0.6384 Remote Similarity NPD4598 Approved
0.6384 Remote Similarity NPD75 Approved
0.6384 Remote Similarity NPD9277 Approved
0.6384 Remote Similarity NPD4597 Approved
0.6378 Remote Similarity NPD6844 Discontinued
0.6378 Remote Similarity NPD5917 Clinical (unspecified phase)
0.6378 Remote Similarity NPD7546 Discontinued
0.6377 Remote Similarity NPD4465 Phase 2
0.6377 Remote Similarity NPD4467 Phase 2
0.6377 Remote Similarity NPD1294 Discontinued
0.6374 Remote Similarity NPD8330 Clinical (unspecified phase)
0.6373 Remote Similarity NPD7810 Phase 3
0.6373 Remote Similarity NPD5560 Clinical (unspecified phase)
0.6373 Remote Similarity NPD7811 Phase 3
0.6373 Remote Similarity NPD5312 Approved
0.6373 Remote Similarity NPD5313 Approved
0.6373 Remote Similarity NPD5600 Discontinued
0.6368 Remote Similarity NPD4455 Discontinued
0.6355 Remote Similarity NPD4604 Approved
0.6355 Remote Similarity NPD4605 Approved
0.6354 Remote Similarity NPD5602 Clinical (unspecified phase)
0.635 Remote Similarity NPD5871 Discontinued
0.6348 Remote Similarity NPD4430 Phase 2
0.6345 Remote Similarity NPD8053 Approved
0.6345 Remote Similarity NPD8054 Approved
0.6345 Remote Similarity NPD4889 Approved
0.6344 Remote Similarity NPD2427 Approved
0.6343 Remote Similarity NPD2670 Approved
0.6341 Remote Similarity NPD7255 Clinical (unspecified phase)
0.6341 Remote Similarity NPD3290 Approved
0.6341 Remote Similarity NPD3289 Phase 3
0.634 Remote Similarity NPD5441 Clinical (unspecified phase)
0.6337 Remote Similarity NPD4523 Approved
0.6335 Remote Similarity NPD1913 Phase 1
0.6333 Remote Similarity NPD3141 Discontinued

  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