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: NPC313658

*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
NPT5139 Individual Protein Isoleucyl-tRNA synthetase Homo sapiens IC50 > 1.0 ug.mL-1 PMID[541930]
NPT1294 Cell Line NRK Rattus norvegicus Inhibition < 10.0 % PMID[541930]
NPT2 Others Unspecified Activity > 30.0 ug ml-1 PMID[541930]

☑ 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 NPC313658 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
1.0 High Similarity NPC316138
0.9059 High Similarity NPC199382
0.8824 High Similarity NPC471494
0.8764 High Similarity NPC109406
0.8652 High Similarity NPC114172
0.8652 High Similarity NPC206679
0.8652 High Similarity NPC476084
0.8652 High Similarity NPC476075
0.8652 High Similarity NPC471324
0.8571 High Similarity NPC184208
0.8571 High Similarity NPC8538
0.8571 High Similarity NPC315731
0.8556 High Similarity NPC159092
0.8554 High Similarity NPC139712
0.8506 High Similarity NPC311163
0.8495 Intermediate Similarity NPC203627
0.837 Intermediate Similarity NPC300710
0.8352 Intermediate Similarity NPC472196
0.8352 Intermediate Similarity NPC238090
0.8352 Intermediate Similarity NPC472195
0.8316 Intermediate Similarity NPC475655
0.8316 Intermediate Similarity NPC57586
0.8316 Intermediate Similarity NPC471637
0.8316 Intermediate Similarity NPC475157
0.8316 Intermediate Similarity NPC2313
0.8316 Intermediate Similarity NPC154132
0.8298 Intermediate Similarity NPC475653
0.828 Intermediate Similarity NPC255410
0.828 Intermediate Similarity NPC173329
0.828 Intermediate Similarity NPC288350
0.8272 Intermediate Similarity NPC477085
0.8261 Intermediate Similarity NPC159698
0.8261 Intermediate Similarity NPC256368
0.8191 Intermediate Similarity NPC120299
0.8191 Intermediate Similarity NPC475332
0.8163 Intermediate Similarity NPC315070
0.8152 Intermediate Similarity NPC476049
0.8148 Intermediate Similarity NPC477086
0.8148 Intermediate Similarity NPC477087
0.8144 Intermediate Similarity NPC197736
0.8132 Intermediate Similarity NPC3952
0.8095 Intermediate Similarity NPC84360
0.809 Intermediate Similarity NPC61527
0.809 Intermediate Similarity NPC208473
0.8068 Intermediate Similarity NPC266718
0.8065 Intermediate Similarity NPC469491
0.8049 Intermediate Similarity NPC329890
0.8049 Intermediate Similarity NPC329914
0.8041 Intermediate Similarity NPC473596
0.8025 Intermediate Similarity NPC4299
0.8022 Intermediate Similarity NPC133450
0.8 Intermediate Similarity NPC471056
0.8 Intermediate Similarity NPC98112
0.8 Intermediate Similarity NPC471055
0.7979 Intermediate Similarity NPC272050
0.7976 Intermediate Similarity NPC469880
0.7976 Intermediate Similarity NPC188860
0.7955 Intermediate Similarity NPC106912
0.7955 Intermediate Similarity NPC27314
0.7955 Intermediate Similarity NPC31019
0.7955 Intermediate Similarity NPC263087
0.7955 Intermediate Similarity NPC2379
0.7935 Intermediate Similarity NPC202886
0.7935 Intermediate Similarity NPC177668
0.7927 Intermediate Similarity NPC316185
0.7921 Intermediate Similarity NPC133625
0.7901 Intermediate Similarity NPC101622
0.7882 Intermediate Similarity NPC233071
0.7882 Intermediate Similarity NPC315394
0.7865 Intermediate Similarity NPC186155
0.7865 Intermediate Similarity NPC78673
0.7865 Intermediate Similarity NPC473308
0.7865 Intermediate Similarity NPC160517
0.7857 Intermediate Similarity NPC201191
0.7849 Intermediate Similarity NPC477749
0.7841 Intermediate Similarity NPC224455
0.7831 Intermediate Similarity NPC185186
0.7831 Intermediate Similarity NPC327383
0.7826 Intermediate Similarity NPC477748
0.7826 Intermediate Similarity NPC212598
0.7822 Intermediate Similarity NPC470024
0.7816 Intermediate Similarity NPC190008
0.7805 Intermediate Similarity NPC476012
0.7805 Intermediate Similarity NPC476037
0.7802 Intermediate Similarity NPC475186
0.7802 Intermediate Similarity NPC118077
0.78 Intermediate Similarity NPC172867
0.7753 Intermediate Similarity NPC44261
0.7753 Intermediate Similarity NPC16488
0.7753 Intermediate Similarity NPC473315
0.7753 Intermediate Similarity NPC142111
0.7738 Intermediate Similarity NPC315843
0.7732 Intermediate Similarity NPC65700
0.7727 Intermediate Similarity NPC112868
0.7727 Intermediate Similarity NPC471552
0.7727 Intermediate Similarity NPC473339
0.7723 Intermediate Similarity NPC109376
0.7701 Intermediate Similarity NPC86971
0.7701 Intermediate Similarity NPC321728
0.7701 Intermediate Similarity NPC471537
0.7701 Intermediate Similarity NPC55304
0.7701 Intermediate Similarity NPC226226
0.7701 Intermediate Similarity NPC477088
0.7692 Intermediate Similarity NPC47220
0.7692 Intermediate Similarity NPC316426
0.7692 Intermediate Similarity NPC122502
0.7692 Intermediate Similarity NPC315395
0.7692 Intermediate Similarity NPC164393
0.7692 Intermediate Similarity NPC186332
0.7684 Intermediate Similarity NPC470255
0.7683 Intermediate Similarity NPC151481
0.7674 Intermediate Similarity NPC477203
0.7667 Intermediate Similarity NPC475035
0.7653 Intermediate Similarity NPC475053
0.7653 Intermediate Similarity NPC477721
0.7653 Intermediate Similarity NPC477716
0.7647 Intermediate Similarity NPC193765
0.7647 Intermediate Similarity NPC285840
0.7647 Intermediate Similarity NPC224660
0.7647 Intermediate Similarity NPC327041
0.764 Intermediate Similarity NPC324170
0.764 Intermediate Similarity NPC471298
0.764 Intermediate Similarity NPC251026
0.7624 Intermediate Similarity NPC218158
0.7609 Intermediate Similarity NPC86005
0.76 Intermediate Similarity NPC45897
0.7596 Intermediate Similarity NPC17791
0.759 Intermediate Similarity NPC473361
0.759 Intermediate Similarity NPC329904
0.7586 Intermediate Similarity NPC248775
0.7586 Intermediate Similarity NPC4436
0.7582 Intermediate Similarity NPC242233
0.7582 Intermediate Similarity NPC163606
0.7576 Intermediate Similarity NPC477717
0.7558 Intermediate Similarity NPC477202
0.7556 Intermediate Similarity NPC471297
0.7556 Intermediate Similarity NPC474809
0.7553 Intermediate Similarity NPC327253
0.7553 Intermediate Similarity NPC182136
0.7551 Intermediate Similarity NPC261377
0.7551 Intermediate Similarity NPC474440
0.7551 Intermediate Similarity NPC255592
0.7551 Intermediate Similarity NPC187761
0.7551 Intermediate Similarity NPC83895
0.7551 Intermediate Similarity NPC308567
0.7529 Intermediate Similarity NPC107654
0.7528 Intermediate Similarity NPC475944
0.7528 Intermediate Similarity NPC469469
0.7527 Intermediate Similarity NPC472378
0.7527 Intermediate Similarity NPC106051
0.7526 Intermediate Similarity NPC473291
0.7525 Intermediate Similarity NPC469869
0.7524 Intermediate Similarity NPC321272
0.7524 Intermediate Similarity NPC328074
0.7524 Intermediate Similarity NPC317460
0.7524 Intermediate Similarity NPC470025
0.75 Intermediate Similarity NPC316708
0.75 Intermediate Similarity NPC116575
0.75 Intermediate Similarity NPC470149
0.75 Intermediate Similarity NPC472254
0.75 Intermediate Similarity NPC1180
0.75 Intermediate Similarity NPC470148
0.75 Intermediate Similarity NPC477084
0.75 Intermediate Similarity NPC470521
0.75 Intermediate Similarity NPC294293
0.75 Intermediate Similarity NPC234038
0.75 Intermediate Similarity NPC71589
0.75 Intermediate Similarity NPC180725
0.7476 Intermediate Similarity NPC473807
0.7474 Intermediate Similarity NPC472199
0.7474 Intermediate Similarity NPC470379
0.7474 Intermediate Similarity NPC470373
0.7474 Intermediate Similarity NPC472197
0.7473 Intermediate Similarity NPC196487
0.7473 Intermediate Similarity NPC14575
0.7473 Intermediate Similarity NPC471301
0.7473 Intermediate Similarity NPC126518
0.7473 Intermediate Similarity NPC302360
0.7471 Intermediate Similarity NPC475711
0.7453 Intermediate Similarity NPC470027
0.7451 Intermediate Similarity NPC476740
0.7451 Intermediate Similarity NPC82251
0.7451 Intermediate Similarity NPC476738
0.7449 Intermediate Similarity NPC477719
0.7449 Intermediate Similarity NPC477718
0.7447 Intermediate Similarity NPC106040
0.7447 Intermediate Similarity NPC285588
0.7447 Intermediate Similarity NPC115179
0.7447 Intermediate Similarity NPC471054
0.7447 Intermediate Similarity NPC295312
0.7444 Intermediate Similarity NPC477385
0.7444 Intermediate Similarity NPC323251
0.7444 Intermediate Similarity NPC477390
0.7429 Intermediate Similarity NPC470026
0.7426 Intermediate Similarity NPC475367
0.7426 Intermediate Similarity NPC473816
0.7426 Intermediate Similarity NPC474581
0.7426 Intermediate Similarity NPC309398
0.7426 Intermediate Similarity NPC134270
0.7419 Intermediate Similarity NPC160138

  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 NPC313658 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
0.8901 High Similarity NPD8029 Clinical (unspecified phase)
0.7935 Intermediate Similarity NPD7838 Discovery
0.7553 Intermediate Similarity NPD46 Approved
0.7553 Intermediate Similarity NPD6698 Approved
0.7473 Intermediate Similarity NPD6400 Clinical (unspecified phase)
0.7347 Intermediate Similarity NPD7839 Suspended
0.73 Intermediate Similarity NPD6648 Approved
0.7228 Intermediate Similarity NPD5344 Discontinued
0.7216 Intermediate Similarity NPD5779 Approved
0.7216 Intermediate Similarity NPD5778 Approved
0.7143 Intermediate Similarity NPD6686 Approved
0.7113 Intermediate Similarity NPD7983 Approved
0.7113 Intermediate Similarity NPD7637 Suspended
0.7103 Intermediate Similarity NPD8413 Clinical (unspecified phase)
0.6961 Remote Similarity NPD7640 Approved
0.6961 Remote Similarity NPD7639 Approved
0.687 Remote Similarity NPD7830 Approved
0.687 Remote Similarity NPD7829 Approved
0.6863 Remote Similarity NPD7638 Approved
0.6842 Remote Similarity NPD8515 Approved
0.6842 Remote Similarity NPD8517 Approved
0.6842 Remote Similarity NPD8516 Approved
0.6842 Remote Similarity NPD8513 Phase 3
0.6842 Remote Similarity NPD7503 Approved
0.6837 Remote Similarity NPD5785 Approved
0.6809 Remote Similarity NPD7154 Phase 3
0.6786 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6735 Remote Similarity NPD5764 Clinical (unspecified phase)
0.6735 Remote Similarity NPD6101 Approved
0.6701 Remote Similarity NPD4250 Approved
0.6701 Remote Similarity NPD4251 Approved
0.6699 Remote Similarity NPD4225 Approved
0.6667 Remote Similarity NPD5363 Approved
0.6667 Remote Similarity NPD5790 Clinical (unspecified phase)
0.6632 Remote Similarity NPD6695 Phase 3
0.6632 Remote Similarity NPD5362 Discontinued
0.66 Remote Similarity NPD6411 Approved
0.6598 Remote Similarity NPD4249 Approved
0.6562 Remote Similarity NPD7338 Clinical (unspecified phase)
0.6555 Remote Similarity NPD8074 Phase 3
0.6552 Remote Similarity NPD8033 Approved
0.6526 Remote Similarity NPD5209 Approved
0.6495 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6489 Remote Similarity NPD4820 Approved
0.6489 Remote Similarity NPD7514 Phase 3
0.6489 Remote Similarity NPD4821 Approved
0.6489 Remote Similarity NPD4819 Approved
0.6489 Remote Similarity NPD7332 Phase 2
0.6489 Remote Similarity NPD4822 Approved
0.6484 Remote Similarity NPD8264 Approved
0.6484 Remote Similarity NPD8039 Approved
0.6471 Remote Similarity NPD5325 Clinical (unspecified phase)
0.6466 Remote Similarity NPD8294 Approved
0.6466 Remote Similarity NPD8377 Approved
0.6458 Remote Similarity NPD5332 Approved
0.6458 Remote Similarity NPD5331 Approved
0.6452 Remote Similarity NPD4268 Approved
0.6452 Remote Similarity NPD4271 Approved
0.6452 Remote Similarity NPD7145 Approved
0.6437 Remote Similarity NPD4247 Clinical (unspecified phase)
0.6435 Remote Similarity NPD7327 Approved
0.6435 Remote Similarity NPD7641 Discontinued
0.6435 Remote Similarity NPD7328 Approved
0.6421 Remote Similarity NPD6902 Approved
0.6421 Remote Similarity NPD4790 Discontinued
0.641 Remote Similarity NPD8296 Approved
0.641 Remote Similarity NPD8380 Approved
0.641 Remote Similarity NPD8335 Approved
0.641 Remote Similarity NPD8379 Approved
0.641 Remote Similarity NPD8378 Approved
0.6396 Remote Similarity NPD6371 Approved
0.6383 Remote Similarity NPD6929 Approved
0.6379 Remote Similarity NPD7516 Approved
0.6364 Remote Similarity NPD7750 Discontinued
0.6364 Remote Similarity NPD7524 Approved
0.6355 Remote Similarity NPD7632 Discontinued
0.6354 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6354 Remote Similarity NPD4269 Approved
0.6354 Remote Similarity NPD4270 Approved
0.6348 Remote Similarity NPD7500 Approved
0.6344 Remote Similarity NPD6925 Approved
0.6344 Remote Similarity NPD5776 Phase 2
0.6344 Remote Similarity NPD4756 Discovery
0.6339 Remote Similarity NPD7116 Clinical (unspecified phase)
0.6333 Remote Similarity NPD8451 Approved
0.633 Remote Similarity NPD4211 Phase 1
0.6316 Remote Similarity NPD6931 Approved
0.6316 Remote Similarity NPD6930 Phase 2
0.631 Remote Similarity NPD4246 Clinical (unspecified phase)
0.6296 Remote Similarity NPD6647 Phase 2
0.6283 Remote Similarity NPD6053 Discontinued
0.6281 Remote Similarity NPD8448 Approved
0.6277 Remote Similarity NPD5784 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7322 Clinical (unspecified phase)
0.6273 Remote Similarity NPD7899 Clinical (unspecified phase)
0.6271 Remote Similarity NPD8444 Approved
0.6263 Remote Similarity NPD5786 Approved
0.625 Remote Similarity NPD8299 Approved
0.625 Remote Similarity NPD8342 Approved
0.625 Remote Similarity NPD1698 Clinical (unspecified phase)
0.625 Remote Similarity NPD8341 Approved
0.625 Remote Similarity NPD8340 Approved
0.6235 Remote Similarity NPD4193 Approved
0.6235 Remote Similarity NPD4192 Approved
0.6235 Remote Similarity NPD4191 Approved
0.6235 Remote Similarity NPD4194 Approved
0.6207 Remote Similarity NPD7505 Discontinued
0.619 Remote Similarity NPD4792 Clinical (unspecified phase)
0.617 Remote Similarity NPD6932 Approved
0.6167 Remote Similarity NPD7642 Approved
0.6162 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6162 Remote Similarity NPD1694 Approved
0.6146 Remote Similarity NPD4252 Approved
0.6146 Remote Similarity NPD8259 Clinical (unspecified phase)
0.6129 Remote Similarity NPD8390 Approved
0.6129 Remote Similarity NPD8391 Approved
0.6129 Remote Similarity NPD8392 Approved
0.6126 Remote Similarity NPD6412 Phase 2
0.6122 Remote Similarity NPD6110 Phase 1
0.6117 Remote Similarity NPD7087 Discontinued
0.6094 Remote Similarity NPD7966 Clinical (unspecified phase)
0.6087 Remote Similarity NPD4732 Discontinued
0.6082 Remote Similarity NPD5369 Approved
0.6082 Remote Similarity NPD6898 Phase 1
0.6068 Remote Similarity NPD7115 Discovery
0.6066 Remote Similarity NPD7507 Approved
0.6044 Remote Similarity NPD7144 Approved
0.6044 Remote Similarity NPD7143 Approved
0.6022 Remote Similarity NPD6924 Approved
0.6022 Remote Similarity NPD6926 Approved
0.602 Remote Similarity NPD6435 Approved
0.6 Remote Similarity NPD6893 Approved
0.6 Remote Similarity NPD5282 Discontinued
0.5978 Remote Similarity NPD7150 Approved
0.5978 Remote Similarity NPD7151 Approved
0.5978 Remote Similarity NPD7152 Approved
0.5962 Remote Similarity NPD4810 Clinical (unspecified phase)
0.5952 Remote Similarity NPD7260 Phase 2
0.5941 Remote Similarity NPD6422 Discontinued
0.594 Remote Similarity NPD7266 Discontinued
0.5935 Remote Similarity NPD8273 Phase 1
0.5934 Remote Similarity NPD6922 Approved
0.5934 Remote Similarity NPD6923 Approved
0.5922 Remote Similarity NPD5370 Suspended
0.5922 Remote Similarity NPD6051 Approved
0.5922 Remote Similarity NPD1695 Approved
0.592 Remote Similarity NPD7319 Approved
0.5895 Remote Similarity NPD6933 Approved
0.5893 Remote Similarity NPD5048 Discontinued
0.5893 Remote Similarity NPD6640 Phase 3
0.5876 Remote Similarity NPD6683 Phase 2
0.5865 Remote Similarity NPD7136 Phase 2
0.5862 Remote Similarity NPD368 Approved
0.5862 Remote Similarity NPD6882 Approved
0.5849 Remote Similarity NPD7748 Approved
0.582 Remote Similarity NPD7623 Phase 3
0.582 Remote Similarity NPD7624 Clinical (unspecified phase)
0.5816 Remote Similarity NPD5368 Approved
0.5812 Remote Similarity NPD8133 Approved
0.581 Remote Similarity NPD7515 Phase 2
0.5798 Remote Similarity NPD6009 Approved
0.5785 Remote Similarity NPD7299 Clinical (unspecified phase)
0.5772 Remote Similarity NPD8328 Phase 3
0.5755 Remote Similarity NPD6399 Phase 3
0.5739 Remote Similarity NPD4061 Clinical (unspecified phase)
0.5738 Remote Similarity NPD7739 Clinical (unspecified phase)
0.5726 Remote Similarity NPD7492 Approved
0.5714 Remote Similarity NPD342 Phase 1
0.5714 Remote Similarity NPD8522 Clinical (unspecified phase)
0.5702 Remote Similarity NPD6685 Approved
0.5691 Remote Similarity NPD5126 Approved
0.5691 Remote Similarity NPD5125 Phase 3
0.5688 Remote Similarity NPD7902 Approved
0.5688 Remote Similarity NPD6084 Phase 2
0.5688 Remote Similarity NPD6083 Phase 2
0.5686 Remote Similarity NPD1696 Phase 3
0.5682 Remote Similarity NPD5123 Clinical (unspecified phase)
0.5682 Remote Similarity NPD5124 Phase 1
0.568 Remote Similarity NPD6616 Approved
0.5664 Remote Similarity NPD5909 Discontinued
0.5657 Remote Similarity NPD7509 Discontinued
0.5656 Remote Similarity NPD6054 Approved
0.5652 Remote Similarity NPD6899 Approved
0.5652 Remote Similarity NPD6881 Approved
0.5647 Remote Similarity NPD4219 Approved
0.5635 Remote Similarity NPD7078 Approved
0.5635 Remote Similarity NPD7747 Phase 1
0.5635 Remote Similarity NPD7746 Phase 1
0.5631 Remote Similarity NPD7334 Approved
0.5631 Remote Similarity NPD7146 Approved
0.5631 Remote Similarity NPD5330 Approved
0.5631 Remote Similarity NPD6409 Approved
0.5631 Remote Similarity NPD5279 Phase 3
0.5631 Remote Similarity NPD7521 Approved
0.5631 Remote Similarity NPD6684 Approved
0.5625 Remote Similarity NPD6007 Clinical (unspecified phase)
0.5619 Remote Similarity NPD689 Discontinued
0.5619 Remote Similarity NPD7285 Clinical (unspecified phase)
0.5604 Remote Similarity NPD7331 Phase 2
0.5603 Remote Similarity NPD8132 Clinical (unspecified phase)

  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