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: NPC293154

*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
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 78710.0 nM PMID[474604]

☑ 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 NPC293154 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
0.9559 High Similarity NPC220936
0.9559 High Similarity NPC31745
0.9507 High Similarity NPC69367
0.9286 High Similarity NPC475213
0.9286 High Similarity NPC152796
0.922 High Similarity NPC296659
0.922 High Similarity NPC202391
0.9203 High Similarity NPC469364
0.9203 High Similarity NPC65262
0.9203 High Similarity NPC101686
0.9185 High Similarity NPC254819
0.913 High Similarity NPC472132
0.9085 High Similarity NPC63304
0.9085 High Similarity NPC473281
0.9085 High Similarity NPC77922
0.8986 High Similarity NPC169398
0.8904 High Similarity NPC96599
0.8897 High Similarity NPC473149
0.8851 High Similarity NPC203664
0.8844 High Similarity NPC117346
0.8844 High Similarity NPC240592
0.8828 High Similarity NPC474268
0.8828 High Similarity NPC143246
0.8828 High Similarity NPC475539
0.8828 High Similarity NPC212808
0.8828 High Similarity NPC119773
0.8819 High Similarity NPC184464
0.8819 High Similarity NPC251062
0.8776 High Similarity NPC478234
0.8759 High Similarity NPC475528
0.875 High Similarity NPC45224
0.875 High Similarity NPC186296
0.875 High Similarity NPC106677
0.875 High Similarity NPC35288
0.875 High Similarity NPC173150
0.875 High Similarity NPC156692
0.875 High Similarity NPC471882
0.875 High Similarity NPC471881
0.8732 High Similarity NPC49597
0.8707 High Similarity NPC23677
0.8699 High Similarity NPC37838
0.8699 High Similarity NPC473147
0.8658 High Similarity NPC289021
0.8658 High Similarity NPC158546
0.8652 High Similarity NPC263829
0.8649 High Similarity NPC478236
0.8643 High Similarity NPC28637
0.8633 High Similarity NPC246869
0.8633 High Similarity NPC225384
0.8633 High Similarity NPC138777
0.8633 High Similarity NPC281798
0.8633 High Similarity NPC235294
0.8633 High Similarity NPC46137
0.8621 High Similarity NPC469367
0.8613 High Similarity NPC103533
0.8611 High Similarity NPC137501
0.8611 High Similarity NPC7518
0.8611 High Similarity NPC159387
0.8611 High Similarity NPC154262
0.8553 High Similarity NPC475484
0.8552 High Similarity NPC296643
0.8551 High Similarity NPC225307
0.854 High Similarity NPC471157
0.854 High Similarity NPC61181
0.8533 High Similarity NPC474620
0.8533 High Similarity NPC475379
0.8519 High Similarity NPC52097
0.8493 Intermediate Similarity NPC263397
0.8493 Intermediate Similarity NPC302286
0.8493 Intermediate Similarity NPC88754
0.8493 Intermediate Similarity NPC116104
0.8493 Intermediate Similarity NPC237872
0.8489 Intermediate Similarity NPC253595
0.8483 Intermediate Similarity NPC46644
0.8477 Intermediate Similarity NPC194705
0.8467 Intermediate Similarity NPC126991
0.8467 Intermediate Similarity NPC83218
0.8462 Intermediate Similarity NPC145847
0.8444 Intermediate Similarity NPC11724
0.8442 Intermediate Similarity NPC187205
0.8408 Intermediate Similarity NPC109990
0.8406 Intermediate Similarity NPC252114
0.8403 Intermediate Similarity NPC476376
0.8387 Intermediate Similarity NPC179914
0.838 Intermediate Similarity NPC114116
0.8377 Intermediate Similarity NPC475378
0.837 Intermediate Similarity NPC476872
0.8369 Intermediate Similarity NPC478255
0.8367 Intermediate Similarity NPC478250
0.8356 Intermediate Similarity NPC476377
0.8356 Intermediate Similarity NPC47471
0.8355 Intermediate Similarity NPC478235
0.8345 Intermediate Similarity NPC288416
0.8344 Intermediate Similarity NPC35097
0.8344 Intermediate Similarity NPC182350
0.8333 Intermediate Similarity NPC189631
0.8333 Intermediate Similarity NPC120728
0.8333 Intermediate Similarity NPC471345
0.8322 Intermediate Similarity NPC471883
0.8311 Intermediate Similarity NPC196063
0.8311 Intermediate Similarity NPC141455
0.8311 Intermediate Similarity NPC296954
0.8311 Intermediate Similarity NPC194938
0.8311 Intermediate Similarity NPC300894
0.8311 Intermediate Similarity NPC471028
0.831 Intermediate Similarity NPC473285
0.8301 Intermediate Similarity NPC257847
0.8301 Intermediate Similarity NPC229354
0.8301 Intermediate Similarity NPC246893
0.8288 Intermediate Similarity NPC473799
0.8288 Intermediate Similarity NPC475530
0.8269 Intermediate Similarity NPC469384
0.8264 Intermediate Similarity NPC476870
0.8255 Intermediate Similarity NPC210330
0.8247 Intermediate Similarity NPC478232
0.8243 Intermediate Similarity NPC112
0.8243 Intermediate Similarity NPC119537
0.8243 Intermediate Similarity NPC476384
0.8243 Intermediate Similarity NPC298257
0.8243 Intermediate Similarity NPC96795
0.8243 Intermediate Similarity NPC264632
0.8243 Intermediate Similarity NPC476378
0.8243 Intermediate Similarity NPC76406
0.8243 Intermediate Similarity NPC476375
0.8243 Intermediate Similarity NPC205864
0.8243 Intermediate Similarity NPC247032
0.8243 Intermediate Similarity NPC105005
0.8243 Intermediate Similarity NPC476397
0.8243 Intermediate Similarity NPC476381
0.8243 Intermediate Similarity NPC269141
0.8243 Intermediate Similarity NPC175214
0.8243 Intermediate Similarity NPC476380
0.8235 Intermediate Similarity NPC106818
0.8231 Intermediate Similarity NPC476385
0.8231 Intermediate Similarity NPC80098
0.8231 Intermediate Similarity NPC134405
0.8227 Intermediate Similarity NPC295970
0.8227 Intermediate Similarity NPC469549
0.8219 Intermediate Similarity NPC68092
0.8219 Intermediate Similarity NPC472350
0.8219 Intermediate Similarity NPC64141
0.8219 Intermediate Similarity NPC89105
0.8219 Intermediate Similarity NPC81515
0.8219 Intermediate Similarity NPC220942
0.8219 Intermediate Similarity NPC197316
0.8219 Intermediate Similarity NPC205195
0.8219 Intermediate Similarity NPC476383
0.8205 Intermediate Similarity NPC475663
0.8205 Intermediate Similarity NPC286919
0.82 Intermediate Similarity NPC291153
0.82 Intermediate Similarity NPC229505
0.82 Intermediate Similarity NPC320734
0.8199 Intermediate Similarity NPC21956
0.8188 Intermediate Similarity NPC478240
0.8188 Intermediate Similarity NPC64195
0.8187 Intermediate Similarity NPC282551
0.8182 Intermediate Similarity NPC87403
0.8176 Intermediate Similarity NPC469623
0.8176 Intermediate Similarity NPC148080
0.8176 Intermediate Similarity NPC284957
0.817 Intermediate Similarity NPC478249
0.817 Intermediate Similarity NPC77310
0.817 Intermediate Similarity NPC269914
0.8169 Intermediate Similarity NPC289415
0.8169 Intermediate Similarity NPC319995
0.8151 Intermediate Similarity NPC260425
0.8146 Intermediate Similarity NPC97240
0.8146 Intermediate Similarity NPC175275
0.8146 Intermediate Similarity NPC18789
0.8133 Intermediate Similarity NPC216819
0.8133 Intermediate Similarity NPC83743
0.8133 Intermediate Similarity NPC262182
0.8133 Intermediate Similarity NPC287615
0.8129 Intermediate Similarity NPC472128
0.8129 Intermediate Similarity NPC472127
0.8125 Intermediate Similarity NPC254398
0.8121 Intermediate Similarity NPC204644
0.8113 Intermediate Similarity NPC476011
0.8112 Intermediate Similarity NPC219677
0.8108 Intermediate Similarity NPC79908
0.8105 Intermediate Similarity NPC147224
0.8105 Intermediate Similarity NPC188393
0.8105 Intermediate Similarity NPC470934
0.8101 Intermediate Similarity NPC474936
0.8101 Intermediate Similarity NPC478265
0.8101 Intermediate Similarity NPC138993
0.8099 Intermediate Similarity NPC229784
0.8099 Intermediate Similarity NPC477293
0.8099 Intermediate Similarity NPC477294
0.8092 Intermediate Similarity NPC192763
0.8092 Intermediate Similarity NPC215095
0.8092 Intermediate Similarity NPC300262
0.8092 Intermediate Similarity NPC201148
0.8092 Intermediate Similarity NPC28651
0.8092 Intermediate Similarity NPC210611
0.8092 Intermediate Similarity NPC308178
0.8092 Intermediate Similarity NPC199311
0.8092 Intermediate Similarity NPC261122
0.8092 Intermediate Similarity NPC80732
0.8092 Intermediate Similarity NPC3460

  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 NPC293154 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
0.8219 Intermediate Similarity NPD7266 Discontinued
0.8049 Intermediate Similarity NPD7685 Pre-registration
0.7673 Intermediate Similarity NPD8455 Phase 2
0.7531 Intermediate Similarity NPD4381 Clinical (unspecified phase)
0.7442 Intermediate Similarity NPD8055 Clinical (unspecified phase)
0.744 Intermediate Similarity NPD7804 Clinical (unspecified phase)
0.7419 Intermediate Similarity NPD6190 Approved
0.7396 Intermediate Similarity NPD7472 Approved
0.7381 Intermediate Similarity NPD7228 Approved
0.7368 Intermediate Similarity NPD7808 Phase 3
0.7358 Intermediate Similarity NPD1653 Approved
0.7337 Intermediate Similarity NPD7054 Approved
0.7326 Intermediate Similarity NPD8312 Approved
0.7326 Intermediate Similarity NPD8313 Approved
0.731 Intermediate Similarity NPD7251 Discontinued
0.7254 Intermediate Similarity NPD9545 Approved
0.7251 Intermediate Similarity NPD6797 Phase 2
0.7244 Intermediate Similarity NPD4628 Phase 3
0.7219 Intermediate Similarity NPD7966 Clinical (unspecified phase)
0.7193 Intermediate Similarity NPD7074 Phase 3
0.7172 Intermediate Similarity NPD1091 Approved
0.716 Intermediate Similarity NPD4380 Phase 2
0.711 Intermediate Similarity NPD7240 Approved
0.7107 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.7083 Intermediate Similarity NPD7199 Phase 2
0.7083 Intermediate Similarity NPD8127 Discontinued
0.7078 Intermediate Similarity NPD7097 Phase 1
0.7076 Intermediate Similarity NPD3818 Discontinued
0.7073 Intermediate Similarity NPD37 Approved
0.7069 Intermediate Similarity NPD4338 Clinical (unspecified phase)
0.7066 Intermediate Similarity NPD6234 Discontinued
0.7048 Intermediate Similarity NPD4967 Phase 2
0.7048 Intermediate Similarity NPD4965 Approved
0.7048 Intermediate Similarity NPD4966 Approved
0.7039 Intermediate Similarity NPD7879 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD8166 Discontinued
0.7013 Intermediate Similarity NPD6653 Approved
0.7011 Intermediate Similarity NPD6559 Discontinued
0.7006 Intermediate Similarity NPD7075 Discontinued
0.6994 Remote Similarity NPD7458 Discontinued
0.6968 Remote Similarity NPD4978 Clinical (unspecified phase)
0.6957 Remote Similarity NPD8389 Clinical (unspecified phase)
0.6948 Remote Similarity NPD6355 Discontinued
0.6948 Remote Similarity NPD230 Phase 1
0.6946 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6933 Remote Similarity NPD5647 Approved
0.6928 Remote Similarity NPD6233 Phase 2
0.6923 Remote Similarity NPD7033 Discontinued
0.6901 Remote Similarity NPD7184 Clinical (unspecified phase)
0.6871 Remote Similarity NPD5403 Approved
0.6867 Remote Similarity NPD6801 Discontinued
0.6863 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6863 Remote Similarity NPD3764 Approved
0.6857 Remote Similarity NPD7993 Clinical (unspecified phase)
0.6855 Remote Similarity NPD1652 Phase 2
0.6839 Remote Similarity NPD5124 Phase 1
0.6839 Remote Similarity NPD5123 Clinical (unspecified phase)
0.6835 Remote Similarity NPD1358 Approved
0.6826 Remote Similarity NPD7096 Clinical (unspecified phase)
0.6821 Remote Similarity NPD6007 Clinical (unspecified phase)
0.6813 Remote Similarity NPD1878 Clinical (unspecified phase)
0.68 Remote Similarity NPD3225 Approved
0.6786 Remote Similarity NPD8443 Clinical (unspecified phase)
0.6782 Remote Similarity NPD7799 Discontinued
0.6776 Remote Similarity NPD5736 Approved
0.6768 Remote Similarity NPD6980 Clinical (unspecified phase)
0.6763 Remote Similarity NPD3134 Approved
0.6761 Remote Similarity NPD969 Suspended
0.6755 Remote Similarity NPD2797 Approved
0.6755 Remote Similarity NPD6362 Approved
0.6753 Remote Similarity NPD6798 Discontinued
0.6753 Remote Similarity NPD3268 Approved
0.675 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6748 Remote Similarity NPD5401 Approved
0.6748 Remote Similarity NPD7004 Clinical (unspecified phase)
0.674 Remote Similarity NPD8397 Clinical (unspecified phase)
0.673 Remote Similarity NPD6002 Phase 3
0.673 Remote Similarity NPD6003 Clinical (unspecified phase)
0.673 Remote Similarity NPD6006 Clinical (unspecified phase)
0.673 Remote Similarity NPD6005 Phase 3
0.673 Remote Similarity NPD6004 Phase 3
0.6726 Remote Similarity NPD7819 Suspended
0.672 Remote Similarity NPD8319 Approved
0.672 Remote Similarity NPD8320 Phase 1
0.671 Remote Similarity NPD6663 Approved
0.6708 Remote Similarity NPD3750 Approved
0.6708 Remote Similarity NPD6398 Clinical (unspecified phase)
0.6707 Remote Similarity NPD7411 Suspended
0.6687 Remote Similarity NPD6799 Approved
0.6687 Remote Similarity NPD970 Clinical (unspecified phase)
0.6686 Remote Similarity NPD5402 Approved
0.6667 Remote Similarity NPD7680 Approved
0.6667 Remote Similarity NPD6647 Phase 2
0.6667 Remote Similarity NPD6166 Phase 2
0.6667 Remote Similarity NPD6168 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6167 Clinical (unspecified phase)
0.6667 Remote Similarity NPD8151 Discontinued
0.6648 Remote Similarity NPD5844 Phase 1
0.6647 Remote Similarity NPD7768 Phase 2
0.6646 Remote Similarity NPD6674 Discontinued
0.6631 Remote Similarity NPD7237 Clinical (unspecified phase)
0.663 Remote Similarity NPD8150 Discontinued
0.663 Remote Similarity NPD8434 Phase 2
0.6625 Remote Similarity NPD5763 Approved
0.6625 Remote Similarity NPD5762 Approved
0.6624 Remote Similarity NPD4340 Discontinued
0.6623 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6273 Approved
0.6603 Remote Similarity NPD4062 Phase 3
0.66 Remote Similarity NPD422 Phase 1
0.6597 Remote Similarity NPD7843 Approved
0.6596 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6591 Remote Similarity NPD3751 Discontinued
0.6588 Remote Similarity NPD3817 Phase 2
0.6584 Remote Similarity NPD2424 Discontinued
0.6584 Remote Similarity NPD1549 Phase 2
0.6582 Remote Similarity NPD7930 Approved
0.6579 Remote Similarity NPD7435 Discontinued
0.6578 Remote Similarity NPD7699 Phase 2
0.6578 Remote Similarity NPD7700 Phase 2
0.6577 Remote Similarity NPD5125 Phase 3
0.6577 Remote Similarity NPD5126 Approved
0.6571 Remote Similarity NPD7852 Clinical (unspecified phase)
0.6568 Remote Similarity NPD1934 Approved
0.6558 Remote Similarity NPD2861 Phase 2
0.6554 Remote Similarity NPD8470 Clinical (unspecified phase)
0.6548 Remote Similarity NPD7028 Phase 2
0.6548 Remote Similarity NPD6599 Discontinued
0.6531 Remote Similarity NPD9493 Approved
0.6529 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6529 Remote Similarity NPD1465 Phase 2
0.6528 Remote Similarity NPD7585 Approved
0.6524 Remote Similarity NPD5058 Phase 3
0.6522 Remote Similarity NPD1550 Clinical (unspecified phase)
0.6522 Remote Similarity NPD1552 Clinical (unspecified phase)
0.6519 Remote Similarity NPD1933 Approved
0.6516 Remote Similarity NPD4908 Phase 1
0.6513 Remote Similarity NPD7783 Phase 2
0.6513 Remote Similarity NPD7782 Clinical (unspecified phase)
0.651 Remote Similarity NPD1357 Approved
0.651 Remote Similarity NPD7999 Approved
0.6509 Remote Similarity NPD7615 Clinical (unspecified phase)
0.65 Remote Similarity NPD1510 Phase 2
0.6492 Remote Similarity NPD7696 Phase 3
0.6492 Remote Similarity NPD7698 Approved
0.6492 Remote Similarity NPD7697 Approved
0.649 Remote Similarity NPD3705 Approved
0.6477 Remote Similarity NPD7583 Approved
0.6474 Remote Similarity NPD7095 Approved
0.6474 Remote Similarity NPD5952 Clinical (unspecified phase)
0.6474 Remote Similarity NPD3027 Phase 3
0.6463 Remote Similarity NPD7157 Approved
0.6462 Remote Similarity NPD7874 Approved
0.6462 Remote Similarity NPD7875 Clinical (unspecified phase)
0.646 Remote Similarity NPD2935 Discontinued
0.6457 Remote Similarity NPD3787 Discontinued
0.6456 Remote Similarity NPD4060 Phase 1
0.6452 Remote Similarity NPD9494 Approved
0.6447 Remote Similarity NPD1608 Approved
0.6446 Remote Similarity NPD4378 Clinical (unspecified phase)
0.6446 Remote Similarity NPD7410 Clinical (unspecified phase)
0.6443 Remote Similarity NPD7701 Phase 2
0.6441 Remote Similarity NPD7473 Discontinued
0.6437 Remote Similarity NPD5494 Approved
0.6433 Remote Similarity NPD4907 Clinical (unspecified phase)
0.6433 Remote Similarity NPD2801 Approved
0.6429 Remote Similarity NPD3094 Phase 2
0.6429 Remote Similarity NPD3267 Approved
0.6429 Remote Similarity NPD3266 Approved
0.6424 Remote Similarity NPD7236 Approved
0.6424 Remote Similarity NPD6652 Clinical (unspecified phase)
0.6421 Remote Similarity NPD6780 Approved
0.6421 Remote Similarity NPD6778 Approved
0.6421 Remote Similarity NPD6781 Approved
0.6421 Remote Similarity NPD6776 Approved
0.6421 Remote Similarity NPD6777 Approved
0.6421 Remote Similarity NPD6779 Approved
0.6421 Remote Similarity NPD6782 Approved
0.6417 Remote Similarity NPD6534 Approved
0.6417 Remote Similarity NPD6535 Approved
0.641 Remote Similarity NPD6832 Phase 2
0.6402 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6402 Remote Similarity NPD4110 Phase 3
0.6398 Remote Similarity NPD3748 Approved
0.6395 Remote Similarity NPD5353 Approved
0.6395 Remote Similarity NPD690 Clinical (unspecified phase)
0.6392 Remote Similarity NPD7584 Approved
0.6391 Remote Similarity NPD5808 Clinical (unspecified phase)
0.6389 Remote Similarity NPD2067 Discontinued
0.6387 Remote Similarity NPD2798 Approved
0.6383 Remote Similarity NPD5909 Discontinued
0.6382 Remote Similarity NPD1535 Discovery
0.638 Remote Similarity NPD5958 Discontinued
0.6373 Remote Similarity NPD7871 Phase 2
0.6373 Remote Similarity NPD7870 Phase 2
0.6364 Remote Similarity NPD6232 Discontinued
0.6364 Remote Similarity NPD8651 Approved
0.6358 Remote Similarity NPD1551 Phase 2
0.6358 Remote Similarity NPD3882 Suspended
0.6358 Remote Similarity NPD2796 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