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: NPC35042

*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
NPT23787 PROTEIN-PROTEIN INTERACTION Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 Homo sapiens IC50 = 3900.0 nM PMID[476443]
NPT23786 PROTEIN-PROTEIN INTERACTION Bcl-xL/Bcl-2-like protein 11 Homo sapiens IC50 = 18300.0 nM PMID[476443]

☑ 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 NPC35042 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
0.9808 High Similarity NPC119006
0.75 Intermediate Similarity NPC207686
0.7424 Intermediate Similarity NPC322064
0.7391 Intermediate Similarity NPC27041
0.7345 Intermediate Similarity NPC41382
0.7296 Intermediate Similarity NPC276657
0.7269 Intermediate Similarity NPC472844
0.7247 Intermediate Similarity NPC91868
0.7247 Intermediate Similarity NPC63971
0.7236 Intermediate Similarity NPC178858
0.7131 Intermediate Similarity NPC229893
0.7119 Intermediate Similarity NPC473187
0.7118 Intermediate Similarity NPC86834
0.7118 Intermediate Similarity NPC210828
0.71 Intermediate Similarity NPC23294
0.7074 Intermediate Similarity NPC270918
0.7066 Intermediate Similarity NPC132329
0.7061 Intermediate Similarity NPC472259
0.7056 Intermediate Similarity NPC303951
0.7054 Intermediate Similarity NPC141454
0.7047 Intermediate Similarity NPC63109
0.702 Intermediate Similarity NPC74619
0.7 Intermediate Similarity NPC244741
0.6996 Remote Similarity NPC200553
0.6996 Remote Similarity NPC279189
0.6966 Remote Similarity NPC140888
0.6953 Remote Similarity NPC9894
0.6951 Remote Similarity NPC235685
0.6944 Remote Similarity NPC165964
0.6943 Remote Similarity NPC165599
0.6943 Remote Similarity NPC134848
0.694 Remote Similarity NPC61038
0.6933 Remote Similarity NPC14686
0.6933 Remote Similarity NPC323969
0.6923 Remote Similarity NPC101350
0.6923 Remote Similarity NPC110182
0.6913 Remote Similarity NPC132539
0.6911 Remote Similarity NPC162002
0.6907 Remote Similarity NPC3207
0.6891 Remote Similarity NPC269270
0.6883 Remote Similarity NPC175602
0.6875 Remote Similarity NPC220851
0.687 Remote Similarity NPC316411
0.687 Remote Similarity NPC174489
0.687 Remote Similarity NPC97902
0.6862 Remote Similarity NPC150239
0.6856 Remote Similarity NPC471944
0.6849 Remote Similarity NPC247803
0.6849 Remote Similarity NPC264285
0.6822 Remote Similarity NPC31700
0.6822 Remote Similarity NPC207866
0.6822 Remote Similarity NPC89508
0.6816 Remote Similarity NPC315062
0.6815 Remote Similarity NPC26641
0.6815 Remote Similarity NPC15801
0.6807 Remote Similarity NPC312645
0.6806 Remote Similarity NPC252572
0.6803 Remote Similarity NPC194740
0.6792 Remote Similarity NPC174760
0.6789 Remote Similarity NPC244897
0.6786 Remote Similarity NPC160898
0.6777 Remote Similarity NPC122436
0.6762 Remote Similarity NPC192712
0.6761 Remote Similarity NPC323198
0.676 Remote Similarity NPC37152
0.6752 Remote Similarity NPC39679
0.675 Remote Similarity NPC48317
0.6748 Remote Similarity NPC267853
0.6741 Remote Similarity NPC221873
0.674 Remote Similarity NPC276517
0.6737 Remote Similarity NPC294375
0.6737 Remote Similarity NPC82370
0.6736 Remote Similarity NPC472285
0.6736 Remote Similarity NPC16352
0.6728 Remote Similarity NPC474409
0.6725 Remote Similarity NPC474916
0.6725 Remote Similarity NPC472284
0.6724 Remote Similarity NPC476098
0.6718 Remote Similarity NPC258048
0.6709 Remote Similarity NPC219087
0.6709 Remote Similarity NPC321428
0.6709 Remote Similarity NPC283117
0.6709 Remote Similarity NPC12344
0.6707 Remote Similarity NPC477549
0.6704 Remote Similarity NPC77101
0.6696 Remote Similarity NPC473821
0.6696 Remote Similarity NPC206186
0.6682 Remote Similarity NPC241025
0.6681 Remote Similarity NPC74153
0.6681 Remote Similarity NPC250448
0.668 Remote Similarity NPC166655
0.668 Remote Similarity NPC104712
0.6679 Remote Similarity NPC1203
0.6667 Remote Similarity NPC151635
0.6667 Remote Similarity NPC182222
0.6667 Remote Similarity NPC220337
0.6667 Remote Similarity NPC169402
0.6653 Remote Similarity NPC325297
0.6639 Remote Similarity NPC308137
0.6639 Remote Similarity NPC310211
0.6624 Remote Similarity NPC314648
0.6624 Remote Similarity NPC475070
0.661 Remote Similarity NPC171787
0.6609 Remote Similarity NPC57398
0.6609 Remote Similarity NPC78767
0.6609 Remote Similarity NPC473814
0.6602 Remote Similarity NPC218388
0.6597 Remote Similarity NPC87413
0.6594 Remote Similarity NPC202812
0.6594 Remote Similarity NPC93390
0.6589 Remote Similarity NPC473188
0.6589 Remote Similarity NPC473800
0.6583 Remote Similarity NPC237740
0.6583 Remote Similarity NPC116238
0.6583 Remote Similarity NPC118228
0.6581 Remote Similarity NPC223427
0.6581 Remote Similarity NPC200836
0.658 Remote Similarity NPC131887
0.658 Remote Similarity NPC306376
0.657 Remote Similarity NPC46561
0.6569 Remote Similarity NPC294620
0.6568 Remote Similarity NPC183777
0.6564 Remote Similarity NPC324091
0.656 Remote Similarity NPC471943
0.6559 Remote Similarity NPC157931
0.6556 Remote Similarity NPC469928
0.6556 Remote Similarity NPC85702
0.6555 Remote Similarity NPC187255
0.6555 Remote Similarity NPC309845
0.6552 Remote Similarity NPC53534
0.655 Remote Similarity NPC326422
0.6548 Remote Similarity NPC6786
0.6548 Remote Similarity NPC240384
0.6546 Remote Similarity NPC260434
0.654 Remote Similarity NPC89549
0.6532 Remote Similarity NPC256268
0.6529 Remote Similarity NPC293151
0.6528 Remote Similarity NPC152620
0.6525 Remote Similarity NPC313345
0.6525 Remote Similarity NPC67401
0.6525 Remote Similarity NPC315638
0.6525 Remote Similarity NPC314855
0.6525 Remote Similarity NPC313796
0.6525 Remote Similarity NPC472287
0.6525 Remote Similarity NPC472286
0.6525 Remote Similarity NPC300156
0.6525 Remote Similarity NPC45190
0.6522 Remote Similarity NPC41679
0.6518 Remote Similarity NPC243058
0.651 Remote Similarity NPC295452
0.651 Remote Similarity NPC171393
0.6507 Remote Similarity NPC324149
0.6506 Remote Similarity NPC326363
0.6504 Remote Similarity NPC150308
0.6498 Remote Similarity NPC315545
0.6498 Remote Similarity NPC314297
0.6498 Remote Similarity NPC53344
0.6492 Remote Similarity NPC478078
0.649 Remote Similarity NPC198503
0.6489 Remote Similarity NPC203635
0.6489 Remote Similarity NPC478083
0.6488 Remote Similarity NPC330009
0.6486 Remote Similarity NPC219848
0.6481 Remote Similarity NPC18487
0.6471 Remote Similarity NPC303225
0.6468 Remote Similarity NPC39370
0.6468 Remote Similarity NPC325976
0.6468 Remote Similarity NPC211813
0.6466 Remote Similarity NPC471762
0.6461 Remote Similarity NPC476041
0.6461 Remote Similarity NPC304926
0.646 Remote Similarity NPC295158
0.646 Remote Similarity NPC94943
0.6459 Remote Similarity NPC78609
0.6457 Remote Similarity NPC88363
0.6454 Remote Similarity NPC473186
0.6453 Remote Similarity NPC45459
0.6453 Remote Similarity NPC213308
0.6453 Remote Similarity NPC215837
0.6453 Remote Similarity NPC315491
0.6447 Remote Similarity NPC128751
0.6447 Remote Similarity NPC246700
0.6445 Remote Similarity NPC473312
0.6444 Remote Similarity NPC212535
0.6441 Remote Similarity NPC317701
0.644 Remote Similarity NPC268676
0.644 Remote Similarity NPC27324
0.6438 Remote Similarity NPC195457
0.6437 Remote Similarity NPC51388
0.6434 Remote Similarity NPC303658
0.6434 Remote Similarity NPC184408
0.6432 Remote Similarity NPC90415
0.6432 Remote Similarity NPC473493
0.6429 Remote Similarity NPC4687
0.6429 Remote Similarity NPC257175
0.6429 Remote Similarity NPC249583
0.6429 Remote Similarity NPC284888
0.6422 Remote Similarity NPC102592
0.6422 Remote Similarity NPC79356
0.642 Remote Similarity NPC148183

  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 NPC35042 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
0.7105 Intermediate Similarity NPD2715 Clinical (unspecified phase)
0.7061 Intermediate Similarity NPD2721 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD4845 Discontinued
0.6966 Remote Similarity NPD3243 Approved
0.6913 Remote Similarity NPD6138 Clinical (unspecified phase)
0.691 Remote Similarity NPD648 Clinical (unspecified phase)
0.6901 Remote Similarity NPD3259 Approved
0.6891 Remote Similarity NPD3258 Approved
0.6885 Remote Similarity NPD5450 Discontinued
0.6864 Remote Similarity NPD3757 Clinical (unspecified phase)
0.6857 Remote Similarity NPD3746 Discontinued
0.6793 Remote Similarity NPD3257 Approved
0.6792 Remote Similarity NPD1225 Phase 2
0.6792 Remote Similarity NPD1224 Phase 2
0.6776 Remote Similarity NPD5479 Discontinued
0.6769 Remote Similarity NPD8395 Approved
0.6769 Remote Similarity NPD8396 Approved
0.6765 Remote Similarity NPD6803 Clinical (unspecified phase)
0.6759 Remote Similarity NPD5807 Phase 2
0.6721 Remote Similarity NPD5151 Clinical (unspecified phase)
0.6682 Remote Similarity NPD1587 Approved
0.6667 Remote Similarity NPD1534 Approved
0.6654 Remote Similarity NPD3959 Phase 2
0.6654 Remote Similarity NPD3962 Phase 2
0.6639 Remote Similarity NPD8096 Phase 3
0.6639 Remote Similarity NPD8097 Phase 3
0.6627 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6626 Remote Similarity NPD4328 Approved
0.6615 Remote Similarity NPD3986 Discontinued
0.6613 Remote Similarity NPD1466 Phase 3
0.6613 Remote Similarity NPD1467 Approved
0.6613 Remote Similarity NPD1867 Approved
0.661 Remote Similarity NPD6376 Discontinued
0.6598 Remote Similarity NPD7221 Approved
0.6598 Remote Similarity NPD7219 Approved
0.658 Remote Similarity NPD2727 Phase 2
0.6556 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6549 Remote Similarity NPD4948 Discontinued
0.6548 Remote Similarity NPD6745 Discontinued
0.6545 Remote Similarity NPD1586 Approved
0.6538 Remote Similarity NPD8463 Approved
0.6527 Remote Similarity NPD3779 Clinical (unspecified phase)
0.6524 Remote Similarity NPD5879 Clinical (unspecified phase)
0.6513 Remote Similarity NPD7941 Phase 3
0.6512 Remote Similarity NPD1936 Clinical (unspecified phase)
0.6502 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6496 Remote Similarity NPD2921 Clinical (unspecified phase)
0.6496 Remote Similarity NPD4561 Discontinued
0.6494 Remote Similarity NPD4373 Phase 2
0.6488 Remote Similarity NPD8160 Phase 2
0.6486 Remote Similarity NPD5482 Discontinued
0.6484 Remote Similarity NPD1573 Approved
0.6484 Remote Similarity NPD1575 Approved
0.648 Remote Similarity NPD8238 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2916 Discontinued
0.646 Remote Similarity NPD6344 Clinical (unspecified phase)
0.6459 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6458 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6456 Remote Similarity NPD3932 Clinical (unspecified phase)
0.6453 Remote Similarity NPD484 Approved
0.644 Remote Similarity NPD4952 Phase 3
0.6434 Remote Similarity NPD7878 Phase 2
0.6415 Remote Similarity NPD6530 Approved
0.6415 Remote Similarity NPD6531 Approved
0.6414 Remote Similarity NPD8098 Approved
0.6414 Remote Similarity NPD5901 Discontinued
0.6403 Remote Similarity NPD2951 Discontinued
0.6398 Remote Similarity NPD3928 Approved
0.6398 Remote Similarity NPD3931 Approved
0.6396 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6391 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6389 Remote Similarity NPD1554 Clinical (unspecified phase)
0.6381 Remote Similarity NPD4322 Discontinued
0.6379 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6375 Remote Similarity NPD1600 Suspended
0.6375 Remote Similarity NPD5801 Clinical (unspecified phase)
0.6367 Remote Similarity NPD5632 Approved
0.6364 Remote Similarity NPD5866 Approved
0.636 Remote Similarity NPD3930 Clinical (unspecified phase)
0.636 Remote Similarity NPD7787 Discontinued
0.6353 Remote Similarity NPD7923 Phase 2
0.6353 Remote Similarity NPD4368 Phase 2
0.6352 Remote Similarity NPD4848 Phase 1
0.6345 Remote Similarity NPD6288 Clinical (unspecified phase)
0.6343 Remote Similarity NPD6456 Discontinued
0.6342 Remote Similarity NPD6790 Phase 1
0.6341 Remote Similarity NPD4312 Approved
0.634 Remote Similarity NPD1499 Phase 3
0.6335 Remote Similarity NPD8349 Phase 1
0.6333 Remote Similarity NPD3853 Clinical (unspecified phase)
0.6331 Remote Similarity NPD6209 Approved
0.6327 Remote Similarity NPD6710 Phase 3
0.6322 Remote Similarity NPD8102 Discontinued
0.6322 Remote Similarity NPD5416 Discontinued
0.632 Remote Similarity NPD7603 Discontinued
0.6316 Remote Similarity NPD6242 Discontinued
0.6316 Remote Similarity NPD3280 Approved
0.6311 Remote Similarity NPD1503 Clinical (unspecified phase)
0.6309 Remote Similarity NPD3791 Clinical (unspecified phase)
0.6308 Remote Similarity NPD5488 Discontinued
0.6301 Remote Similarity NPD1631 Approved
0.63 Remote Similarity NPD5499 Approved
0.6298 Remote Similarity NPD4987 Clinical (unspecified phase)
0.6298 Remote Similarity NPD7946 Pre-registration
0.6295 Remote Similarity NPD7994 Phase 2
0.629 Remote Similarity NPD2844 Phase 3
0.6289 Remote Similarity NPD4958 Clinical (unspecified phase)
0.6287 Remote Similarity NPD5552 Discontinued
0.6285 Remote Similarity NPD6962 Phase 2
0.6284 Remote Similarity NPD7996 Phase 2
0.6283 Remote Similarity NPD5445 Approved
0.6278 Remote Similarity NPD4524 Discontinued
0.6276 Remote Similarity NPD3947 Discontinued
0.6273 Remote Similarity NPD7393 Clinical (unspecified phase)
0.6272 Remote Similarity NPD8046 Discontinued
0.6271 Remote Similarity NPD6137 Clinical (unspecified phase)
0.6271 Remote Similarity NPD7000 Clinical (unspecified phase)
0.6271 Remote Similarity NPD6999 Discontinued
0.6266 Remote Similarity NPD7665 Phase 2
0.6266 Remote Similarity NPD5575 Clinical (unspecified phase)
0.6266 Remote Similarity NPD7666 Phase 3
0.6265 Remote Similarity NPD6160 Clinical (unspecified phase)
0.6265 Remote Similarity NPD6736 Discontinued
0.6264 Remote Similarity NPD7689 Approved
0.626 Remote Similarity NPD7658 Phase 2
0.626 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6256 Remote Similarity NPD972 Clinical (unspecified phase)
0.6256 Remote Similarity NPD4011 Clinical (unspecified phase)
0.6255 Remote Similarity NPD1468 Clinical (unspecified phase)
0.6255 Remote Similarity NPD7948 Phase 1
0.625 Remote Similarity NPD6732 Clinical (unspecified phase)
0.6245 Remote Similarity NPD2762 Phase 2
0.6245 Remote Similarity NPD7181 Phase 3
0.6232 Remote Similarity NPD5812 Discontinued
0.623 Remote Similarity NPD4852 Phase 2
0.623 Remote Similarity NPD6164 Phase 2
0.623 Remote Similarity NPD6165 Phase 2
0.6222 Remote Similarity NPD5471 Phase 3
0.6218 Remote Similarity NPD5017 Discontinued
0.6218 Remote Similarity NPD6709 Phase 3
0.6217 Remote Similarity NPD7772 Phase 3
0.6213 Remote Similarity NPD6449 Clinical (unspecified phase)
0.6208 Remote Similarity NPD56 Approved
0.6208 Remote Similarity NPD8282 Approved
0.6208 Remote Similarity NPD5426 Phase 3
0.6208 Remote Similarity NPD8283 Approved
0.6206 Remote Similarity NPD1571 Phase 2
0.6198 Remote Similarity NPD2509 Approved
0.6198 Remote Similarity NPD4558 Phase 2
0.6198 Remote Similarity NPD2510 Approved
0.6196 Remote Similarity NPD1572 Phase 2
0.6196 Remote Similarity NPD4885 Approved
0.6196 Remote Similarity NPD3960 Clinical (unspecified phase)
0.6195 Remote Similarity NPD7865 Approved
0.6192 Remote Similarity NPD2779 Approved
0.619 Remote Similarity NPD6141 Clinical (unspecified phase)
0.6187 Remote Similarity NPD7853 Phase 2
0.6186 Remote Similarity NPD5003 Discontinued
0.6185 Remote Similarity NPD5850 Phase 3
0.6185 Remote Similarity NPD3308 Approved
0.6184 Remote Similarity NPD3178 Discontinued
0.6183 Remote Similarity NPD7001 Phase 3
0.6179 Remote Similarity NPD5293 Phase 2
0.6176 Remote Similarity NPD2305 Discontinued
0.6175 Remote Similarity NPD6173 Approved
0.6175 Remote Similarity NPD7548 Discontinued
0.6174 Remote Similarity NPD3242 Phase 1
0.6169 Remote Similarity NPD4429 Discontinued
0.6169 Remote Similarity NPD8279 Clinical (unspecified phase)
0.6166 Remote Similarity NPD6292 Clinical (unspecified phase)
0.6166 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6165 Remote Similarity NPD2783 Phase 2
0.6164 Remote Similarity NPD1630 Approved
0.6163 Remote Similarity NPD6954 Phase 2
0.616 Remote Similarity NPD8358 Approved
0.6154 Remote Similarity NPD2412 Clinical (unspecified phase)
0.6154 Remote Similarity NPD6733 Discontinued
0.615 Remote Similarity NPD3004 Clinical (unspecified phase)
0.6145 Remote Similarity NPD3307 Approved
0.6141 Remote Similarity NPD6987 Phase 1
0.6135 Remote Similarity NPD3271 Approved
0.6135 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6134 Remote Similarity NPD3814 Phase 1
0.6132 Remote Similarity NPD1997 Phase 2
0.6129 Remote Similarity NPD6218 Discontinued
0.6128 Remote Similarity NPD4590 Approved
0.6128 Remote Similarity NPD4591 Clinical (unspecified phase)
0.6111 Remote Similarity NPD7547 Clinical (unspecified phase)
0.6109 Remote Similarity NPD5497 Clinical (unspecified phase)
0.6107 Remote Similarity NPD7704 Clinical (unspecified phase)
0.6098 Remote Similarity NPD2794 Discontinued
0.6096 Remote Similarity NPD3270 Approved
0.6096 Remote Similarity NPD3239 Clinical (unspecified phase)
0.6096 Remote Similarity NPD4414 Discontinued
0.6095 Remote Similarity NPD7925 Phase 2
0.6095 Remote Similarity NPD7924 Phase 2
0.6092 Remote Similarity NPD7777 Approved
0.6092 Remote Similarity NPD7778 Approved
0.6092 Remote Similarity NPD3230 Clinical (unspecified phase)
0.6092 Remote Similarity NPD53 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