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ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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  Natural Product: NPC84347

*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
NPT81 Cell Line A549 Homo sapiens IC50 = 29.3 ug.mL-1 PMID[467840]

☑ 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 NPC84347 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
0.8613 High Similarity NPC160381
0.8613 High Similarity NPC194040
0.8353 Intermediate Similarity NPC191310
0.8304 Intermediate Similarity NPC303225
0.8297 Intermediate Similarity NPC280714
0.8204 Intermediate Similarity NPC322644
0.8182 Intermediate Similarity NPC314297
0.8182 Intermediate Similarity NPC315545
0.8148 Intermediate Similarity NPC314834
0.8136 Intermediate Similarity NPC282103
0.8128 Intermediate Similarity NPC315638
0.8128 Intermediate Similarity NPC314855
0.8128 Intermediate Similarity NPC313345
0.8128 Intermediate Similarity NPC313796
0.8032 Intermediate Similarity NPC300156
0.7979 Intermediate Similarity NPC132539
0.7979 Intermediate Similarity NPC314648
0.7978 Intermediate Similarity NPC203635
0.7923 Intermediate Similarity NPC230403
0.7921 Intermediate Similarity NPC243058
0.7912 Intermediate Similarity NPC138370
0.7895 Intermediate Similarity NPC4687
0.7889 Intermediate Similarity NPC90415
0.7861 Intermediate Similarity NPC470894
0.7853 Intermediate Similarity NPC470280
0.7853 Intermediate Similarity NPC39679
0.7806 Intermediate Similarity NPC312645
0.7801 Intermediate Similarity NPC193238
0.7772 Intermediate Similarity NPC470020
0.7749 Intermediate Similarity NPC45190
0.7744 Intermediate Similarity NPC89508
0.7739 Intermediate Similarity NPC280799
0.7732 Intermediate Similarity NPC87413
0.7708 Intermediate Similarity NPC243850
0.7705 Intermediate Similarity NPC183805
0.7701 Intermediate Similarity NPC141454
0.7697 Intermediate Similarity NPC219848
0.7696 Intermediate Similarity NPC327592
0.7692 Intermediate Similarity NPC318299
0.768 Intermediate Similarity NPC207851
0.7676 Intermediate Similarity NPC55493
0.7656 Intermediate Similarity NPC317373
0.7654 Intermediate Similarity NPC256268
0.7653 Intermediate Similarity NPC39500
0.7653 Intermediate Similarity NPC317752
0.7647 Intermediate Similarity NPC245916
0.7644 Intermediate Similarity NPC165599
0.7626 Intermediate Similarity NPC169402
0.7619 Intermediate Similarity NPC123395
0.7617 Intermediate Similarity NPC249583
0.7614 Intermediate Similarity NPC118228
0.7614 Intermediate Similarity NPC116238
0.7609 Intermediate Similarity NPC196251
0.7609 Intermediate Similarity NPC111602
0.7609 Intermediate Similarity NPC63199
0.7609 Intermediate Similarity NPC102338
0.7602 Intermediate Similarity NPC118940
0.7588 Intermediate Similarity NPC26872
0.7582 Intermediate Similarity NPC472119
0.7579 Intermediate Similarity NPC214428
0.7576 Intermediate Similarity NPC3207
0.7571 Intermediate Similarity NPC249614
0.7553 Intermediate Similarity NPC472116
0.7542 Intermediate Similarity NPC56618
0.754 Intermediate Similarity NPC472295
0.754 Intermediate Similarity NPC247735
0.754 Intermediate Similarity NPC269886
0.754 Intermediate Similarity NPC472210
0.754 Intermediate Similarity NPC81802
0.754 Intermediate Similarity NPC45850
0.7526 Intermediate Similarity NPC244741
0.7526 Intermediate Similarity NPC321428
0.7525 Intermediate Similarity NPC477979
0.7525 Intermediate Similarity NPC144452
0.7513 Intermediate Similarity NPC90229
0.7513 Intermediate Similarity NPC472098
0.75 Intermediate Similarity NPC269367
0.75 Intermediate Similarity NPC328318
0.75 Intermediate Similarity NPC184408
0.75 Intermediate Similarity NPC234987
0.75 Intermediate Similarity NPC220151
0.75 Intermediate Similarity NPC57398
0.75 Intermediate Similarity NPC328596
0.75 Intermediate Similarity NPC19692
0.75 Intermediate Similarity NPC135950
0.7488 Intermediate Similarity NPC51388
0.7473 Intermediate Similarity NPC83111
0.7473 Intermediate Similarity NPC329858
0.7473 Intermediate Similarity NPC314333
0.7461 Intermediate Similarity NPC317572
0.7457 Intermediate Similarity NPC26850
0.7444 Intermediate Similarity NPC134586
0.7435 Intermediate Similarity NPC103361
0.7432 Intermediate Similarity NPC159125
0.7427 Intermediate Similarity NPC274640
0.7426 Intermediate Similarity NPC472099
0.7426 Intermediate Similarity NPC174760
0.7424 Intermediate Similarity NPC310211
0.7424 Intermediate Similarity NPC308137
0.7418 Intermediate Similarity NPC469896
0.7413 Intermediate Similarity NPC96321
0.7403 Intermediate Similarity NPC211997
0.7401 Intermediate Similarity NPC41717
0.74 Intermediate Similarity NPC148183
0.74 Intermediate Similarity NPC36405
0.74 Intermediate Similarity NPC152768
0.7398 Intermediate Similarity NPC266249
0.7396 Intermediate Similarity NPC470279
0.7391 Intermediate Similarity NPC258480
0.7389 Intermediate Similarity NPC139763
0.7389 Intermediate Similarity NPC198503
0.7385 Intermediate Similarity NPC277350
0.7385 Intermediate Similarity NPC82053
0.7382 Intermediate Similarity NPC67288
0.738 Intermediate Similarity NPC144381
0.7374 Intermediate Similarity NPC187501
0.7374 Intermediate Similarity NPC9894
0.7366 Intermediate Similarity NPC278434
0.7356 Intermediate Similarity NPC474688
0.735 Intermediate Similarity NPC16066
0.7347 Intermediate Similarity NPC53344
0.7344 Intermediate Similarity NPC241024
0.734 Intermediate Similarity NPC150239
0.7337 Intermediate Similarity NPC143533
0.7337 Intermediate Similarity NPC244856
0.733 Intermediate Similarity NPC470018
0.7327 Intermediate Similarity NPC46561
0.7327 Intermediate Similarity NPC473041
0.7323 Intermediate Similarity NPC309845
0.7323 Intermediate Similarity NPC123839
0.7323 Intermediate Similarity NPC471304
0.7323 Intermediate Similarity NPC303951
0.7312 Intermediate Similarity NPC66210
0.7308 Intermediate Similarity NPC283152
0.7306 Intermediate Similarity NPC128265
0.7306 Intermediate Similarity NPC254240
0.7306 Intermediate Similarity NPC312870
0.7306 Intermediate Similarity NPC294909
0.7306 Intermediate Similarity NPC199851
0.73 Intermediate Similarity NPC236668
0.73 Intermediate Similarity NPC306644
0.73 Intermediate Similarity NPC236424
0.7297 Intermediate Similarity NPC320394
0.7295 Intermediate Similarity NPC478078
0.7295 Intermediate Similarity NPC74575
0.7293 Intermediate Similarity NPC312872
0.7292 Intermediate Similarity NPC474916
0.7291 Intermediate Similarity NPC298436
0.7291 Intermediate Similarity NPC74360
0.7286 Intermediate Similarity NPC23294
0.7283 Intermediate Similarity NPC113626
0.7273 Intermediate Similarity NPC474701
0.7273 Intermediate Similarity NPC472323
0.7273 Intermediate Similarity NPC206186
0.7268 Intermediate Similarity NPC477788
0.7264 Intermediate Similarity NPC274842
0.7264 Intermediate Similarity NPC146976
0.7263 Intermediate Similarity NPC103230
0.7258 Intermediate Similarity NPC473189
0.7255 Intermediate Similarity NPC225279
0.725 Intermediate Similarity NPC264176
0.7249 Intermediate Similarity NPC472097
0.7246 Intermediate Similarity NPC473506
0.7241 Intermediate Similarity NPC247803
0.7238 Intermediate Similarity NPC49547
0.7234 Intermediate Similarity NPC221873
0.7234 Intermediate Similarity NPC44354
0.7233 Intermediate Similarity NPC322482
0.7233 Intermediate Similarity NPC76565
0.7231 Intermediate Similarity NPC474116
0.7231 Intermediate Similarity NPC162730
0.7228 Intermediate Similarity NPC15840
0.7228 Intermediate Similarity NPC469928
0.7225 Intermediate Similarity NPC474121
0.7225 Intermediate Similarity NPC276517
0.7219 Intermediate Similarity NPC118084
0.7213 Intermediate Similarity NPC14325
0.7213 Intermediate Similarity NPC28848
0.7213 Intermediate Similarity NPC111275
0.7212 Intermediate Similarity NPC87152
0.7212 Intermediate Similarity NPC475600
0.7212 Intermediate Similarity NPC476110
0.7212 Intermediate Similarity NPC475631
0.7211 Intermediate Similarity NPC472292
0.7211 Intermediate Similarity NPC67551
0.7206 Intermediate Similarity NPC208084
0.7198 Intermediate Similarity NPC475137
0.7198 Intermediate Similarity NPC475498
0.7196 Intermediate Similarity NPC472112
0.7196 Intermediate Similarity NPC469489
0.7196 Intermediate Similarity NPC154339
0.7191 Intermediate Similarity NPC118511
0.7188 Intermediate Similarity NPC472293
0.7188 Intermediate Similarity NPC109922
0.7184 Intermediate Similarity NPC107287
0.7184 Intermediate Similarity NPC210434
0.7182 Intermediate Similarity NPC158129
0.7181 Intermediate Similarity NPC473177
0.7177 Intermediate Similarity NPC470486
0.7177 Intermediate Similarity NPC475644

  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 NPC84347 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
0.8266 Intermediate Similarity NPD5398 Clinical (unspecified phase)
0.8258 Intermediate Similarity NPD2564 Approved
0.8258 Intermediate Similarity NPD2565 Phase 2
0.8242 Intermediate Similarity NPD4987 Clinical (unspecified phase)
0.8087 Intermediate Similarity NPD5003 Discontinued
0.7853 Intermediate Similarity NPD2509 Approved
0.7853 Intermediate Similarity NPD2510 Approved
0.7845 Intermediate Similarity NPD4948 Discontinued
0.7831 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7812 Intermediate Similarity NPD4506 Discontinued
0.7737 Intermediate Similarity NPD2920 Discontinued
0.7704 Intermediate Similarity NPD3257 Approved
0.7697 Intermediate Similarity NPD6641 Approved
0.7697 Intermediate Similarity NPD6642 Approved
0.7647 Intermediate Similarity NPD5512 Phase 3
0.7638 Intermediate Similarity NPD3258 Approved
0.7602 Intermediate Similarity NPD6657 Clinical (unspecified phase)
0.7594 Intermediate Similarity NPD5975 Clinical (unspecified phase)
0.7576 Intermediate Similarity NPD3393 Approved
0.7576 Intermediate Similarity NPD3389 Approved
0.7576 Intermediate Similarity NPD3394 Approved
0.7544 Intermediate Similarity NPD5257 Clinical (unspecified phase)
0.7526 Intermediate Similarity NPD5429 Discontinued
0.7525 Intermediate Similarity NPD5417 Clinical (unspecified phase)
0.7525 Intermediate Similarity NPD6160 Clinical (unspecified phase)
0.7513 Intermediate Similarity NPD3947 Discontinued
0.7513 Intermediate Similarity NPD5901 Discontinued
0.75 Intermediate Similarity NPD7395 Discontinued
0.75 Intermediate Similarity NPD648 Clinical (unspecified phase)
0.7475 Intermediate Similarity NPD3794 Approved
0.7475 Intermediate Similarity NPD3795 Approved
0.7474 Intermediate Similarity NPD4901 Clinical (unspecified phase)
0.7474 Intermediate Similarity NPD7010 Phase 3
0.7473 Intermediate Similarity NPD4499 Approved
0.7472 Intermediate Similarity NPD6739 Clinical (unspecified phase)
0.7462 Intermediate Similarity NPD5416 Discontinued
0.7459 Intermediate Similarity NPD8304 Clinical (unspecified phase)
0.7458 Intermediate Similarity NPD2844 Phase 3
0.7427 Intermediate Similarity NPD6476 Clinical (unspecified phase)
0.7427 Intermediate Similarity NPD6158 Phase 2
0.7423 Intermediate Similarity NPD3946 Clinical (unspecified phase)
0.7423 Intermediate Similarity NPD6987 Phase 1
0.7411 Intermediate Similarity NPD4900 Clinical (unspecified phase)
0.7385 Intermediate Similarity NPD4862 Clinical (unspecified phase)
0.7379 Intermediate Similarity NPD4328 Approved
0.7371 Intermediate Similarity NPD6176 Phase 1
0.735 Intermediate Similarity NPD7538 Clinical (unspecified phase)
0.7345 Intermediate Similarity NPD2915 Discontinued
0.7327 Intermediate Similarity NPD5632 Approved
0.7326 Intermediate Similarity NPD2882 Phase 1
0.7316 Intermediate Similarity NPD4418 Discontinued
0.7314 Intermediate Similarity NPD1630 Approved
0.7308 Intermediate Similarity NPD5801 Clinical (unspecified phase)
0.7306 Intermediate Similarity NPD4500 Approved
0.7306 Intermediate Similarity NPD4501 Approved
0.7303 Intermediate Similarity NPD4554 Clinical (unspecified phase)
0.7295 Intermediate Similarity NPD3259 Approved
0.7291 Intermediate Similarity NPD6770 Approved
0.7286 Intermediate Similarity NPD7703 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD4417 Approved
0.7286 Intermediate Similarity NPD6567 Clinical (unspecified phase)
0.7286 Intermediate Similarity NPD5475 Discontinued
0.7283 Intermediate Similarity NPD4204 Approved
0.7283 Intermediate Similarity NPD4203 Approved
0.7282 Intermediate Similarity NPD3925 Approved
0.7273 Intermediate Similarity NPD7688 Phase 1
0.7268 Intermediate Similarity NPD6995 Phase 1
0.7268 Intermediate Similarity NPD3920 Phase 2
0.7257 Intermediate Similarity NPD2581 Approved
0.7257 Intermediate Similarity NPD2582 Approved
0.7255 Intermediate Similarity NPD6242 Discontinued
0.7249 Intermediate Similarity NPD2336 Approved
0.7245 Intermediate Similarity NPD6138 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD6183 Clinical (unspecified phase)
0.7238 Intermediate Similarity NPD43 Approved
0.7238 Intermediate Similarity NPD6182 Approved
0.7234 Intermediate Similarity NPD4334 Discontinued
0.7217 Intermediate Similarity NPD5891 Approved
0.7198 Intermediate Similarity NPD6247 Clinical (unspecified phase)
0.7191 Intermediate Similarity NPD1631 Approved
0.719 Intermediate Similarity NPD6962 Phase 2
0.7189 Intermediate Similarity NPD5488 Discontinued
0.7188 Intermediate Similarity NPD6550 Discontinued
0.7178 Intermediate Similarity NPD5293 Phase 2
0.7165 Intermediate Similarity NPD7000 Clinical (unspecified phase)
0.7165 Intermediate Similarity NPD2778 Approved
0.7165 Intermediate Similarity NPD6999 Discontinued
0.7159 Intermediate Similarity NPD820 Phase 3
0.7158 Intermediate Similarity NPD5912 Clinical (unspecified phase)
0.7158 Intermediate Similarity NPD5913 Phase 3
0.7157 Intermediate Similarity NPD6323 Clinical (unspecified phase)
0.7151 Intermediate Similarity NPD9271 Approved
0.7143 Intermediate Similarity NPD4952 Phase 3
0.7135 Intermediate Similarity NPD4602 Approved
0.7129 Intermediate Similarity NPD7268 Clinical (unspecified phase)
0.7129 Intermediate Similarity NPD3243 Approved
0.7128 Intermediate Similarity NPD3315 Phase 3
0.7128 Intermediate Similarity NPD5444 Phase 1
0.7127 Intermediate Similarity NPD1575 Approved
0.7127 Intermediate Similarity NPD1573 Approved
0.7113 Intermediate Similarity NPD53 Approved
0.7113 Intermediate Similarity NPD4397 Phase 1
0.7113 Intermediate Similarity NPD7777 Approved
0.7113 Intermediate Similarity NPD7778 Approved
0.711 Intermediate Similarity NPD2737 Clinical (unspecified phase)
0.7098 Intermediate Similarity NPD2307 Discontinued
0.7095 Intermediate Similarity NPD5088 Discontinued
0.7079 Intermediate Similarity NPD7069 Discontinued
0.7077 Intermediate Similarity NPD6661 Clinical (unspecified phase)
0.7073 Intermediate Similarity NPD4429 Discontinued
0.7066 Intermediate Similarity NPD2670 Approved
0.7065 Intermediate Similarity NPD2381 Approved
0.7065 Intermediate Similarity NPD2380 Approved
0.7065 Intermediate Similarity NPD5104 Approved
0.7065 Intermediate Similarity NPD5100 Phase 3
0.7065 Intermediate Similarity NPD2382 Approved
0.7062 Intermediate Similarity NPD4669 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD4670 Clinical (unspecified phase)
0.7062 Intermediate Similarity NPD4671 Clinical (unspecified phase)
0.7059 Intermediate Similarity NPD5020 Approved
0.7056 Intermediate Similarity NPD2779 Approved
0.7044 Intermediate Similarity NPD7571 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD6741 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD4373 Phase 2
0.7041 Intermediate Similarity NPD6479 Discontinued
0.7041 Intermediate Similarity NPD4600 Approved
0.7041 Intermediate Similarity NPD4601 Approved
0.7039 Intermediate Similarity NPD7404 Approved
0.7037 Intermediate Similarity NPD5809 Phase 3
0.7037 Intermediate Similarity NPD2921 Clinical (unspecified phase)
0.7035 Intermediate Similarity NPD7001 Phase 3
0.7033 Intermediate Similarity NPD1325 Approved
0.7033 Intermediate Similarity NPD1326 Approved
0.7031 Intermediate Similarity NPD4315 Phase 2
0.7031 Intermediate Similarity NPD4376 Phase 3
0.703 Intermediate Similarity NPD7470 Discontinued
0.7023 Intermediate Similarity NPD5805 Approved
0.7021 Intermediate Similarity NPD5083 Clinical (unspecified phase)
0.7019 Intermediate Similarity NPD2285 Clinical (unspecified phase)
0.7018 Intermediate Similarity NPD3525 Discontinued
0.7011 Intermediate Similarity NPD1586 Approved
0.7011 Intermediate Similarity NPD4736 Clinical (unspecified phase)
0.701 Intermediate Similarity NPD4897 Phase 2
0.7005 Intermediate Similarity NPD6790 Phase 1
0.7005 Intermediate Similarity NPD3280 Approved
0.7005 Intermediate Similarity NPD7934 Discovery
0.7005 Intermediate Similarity NPD7931 Approved
0.7005 Intermediate Similarity NPD4383 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD7932 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD7933 Approved
0.7 Intermediate Similarity NPD6414 Clinical (unspecified phase)
0.699 Remote Similarity NPD3354 Phase 2
0.699 Remote Similarity NPD4118 Clinical (unspecified phase)
0.6989 Remote Similarity NPD180 Clinical (unspecified phase)
0.6984 Remote Similarity NPD4889 Approved
0.6979 Remote Similarity NPD3785 Clinical (unspecified phase)
0.6979 Remote Similarity NPD6630 Clinical (unspecified phase)
0.6976 Remote Similarity NPD8160 Phase 2
0.6976 Remote Similarity NPD2433 Clinical (unspecified phase)
0.6974 Remote Similarity NPD6988 Phase 1
0.6972 Remote Similarity NPD6716 Phase 1
0.697 Remote Similarity NPD5721 Clinical (unspecified phase)
0.6968 Remote Similarity NPD4345 Clinical (unspecified phase)
0.6968 Remote Similarity NPD8102 Discontinued
0.6957 Remote Similarity NPD750 Phase 2
0.6952 Remote Similarity NPD5473 Discontinued
0.6952 Remote Similarity NPD5898 Approved
0.6952 Remote Similarity NPD5897 Approved
0.6952 Remote Similarity NPD6452 Discontinued
0.6952 Remote Similarity NPD5899 Approved
0.695 Remote Similarity NPD2715 Clinical (unspecified phase)
0.695 Remote Similarity NPD6732 Clinical (unspecified phase)
0.694 Remote Similarity NPD4724 Clinical (unspecified phase)
0.6938 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6935 Remote Similarity NPD6159 Phase 2
0.6935 Remote Similarity NPD7869 Discontinued
0.6931 Remote Similarity NPD2096 Phase 2
0.6931 Remote Similarity NPD2091 Phase 2
0.6927 Remote Similarity NPD6281 Approved
0.6927 Remote Similarity NPD7417 Discontinued
0.6923 Remote Similarity NPD4643 Clinical (unspecified phase)
0.6923 Remote Similarity NPD7818 Clinical (unspecified phase)
0.6919 Remote Similarity NPD6492 Phase 2
0.6916 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6909 Remote Similarity NPD5483 Clinical (unspecified phase)
0.6908 Remote Similarity NPD7878 Phase 2
0.6907 Remote Similarity NPD4529 Approved
0.6907 Remote Similarity NPD4528 Approved
0.6907 Remote Similarity NPD4526 Approved
0.6902 Remote Similarity NPD485 Clinical (unspecified phase)
0.69 Remote Similarity NPD8283 Approved
0.69 Remote Similarity NPD56 Approved
0.69 Remote Similarity NPD2721 Clinical (unspecified phase)
0.69 Remote Similarity NPD8282 Approved
0.6898 Remote Similarity NPD3006 Discontinued
0.6898 Remote Similarity NPD1587 Approved
0.6895 Remote Similarity NPD7424 Clinical (unspecified phase)
0.6893 Remote Similarity NPD6733 Discontinued
0.6888 Remote Similarity NPD6206 Phase 1
0.6882 Remote Similarity NPD2896 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