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: NPC316282

*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
NPT404 Cell Line CCRF-CEM Homo sapiens GI50 = 20.0 nM PMID[548093]
NPT372 Cell Line HOP-92 Homo sapiens GI50 = 20.0 nM PMID[548093]
NPT393 Cell Line HCT-116 Homo sapiens GI50 = 39.8 nM PMID[548093]
NPT380 Cell Line U-251 Homo sapiens GI50 = 20.0 nM PMID[548093]
NPT403 Cell Line UACC-257 Homo sapiens GI50 = 63.1 nM PMID[548093]
NPT382 Cell Line OVCAR-5 Homo sapiens GI50 = 50.1 nM PMID[548093]
NPT406 Cell Line RXF 393 Homo sapiens GI50 = 31.6 nM PMID[548093]
NPT306 Cell Line PC-3 Homo sapiens GI50 = 20.0 nM PMID[548093]
NPT83 Cell Line MCF7 Homo sapiens GI50 = 39.8 nM PMID[548093]
NPT376 Cell Line A498 Homo sapiens GI50 = 195.0 nM PMID[548094]
NPT4859 Cell Line NCI GI50 = 29.0 nM PMID[548094]
NPT2 Others Unspecified Inhibition = 12.0 % PMID[548092]
NPT2 Others Unspecified GI50 = 29.0 nM PMID[548093]
NPT2 Others Unspecified TGI = 610.0 nM PMID[548093]
NPT2 Others Unspecified LC50 = 12700.0 nM PMID[548093]

☑ 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 NPC316282 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
0.8128 Intermediate Similarity NPC87391
0.8065 Intermediate Similarity NPC314659
0.8011 Intermediate Similarity NPC197335
0.7981 Intermediate Similarity NPC314702
0.759 Intermediate Similarity NPC92803
0.7487 Intermediate Similarity NPC18890
0.7448 Intermediate Similarity NPC270301
0.7198 Intermediate Similarity NPC241392
0.7115 Intermediate Similarity NPC158551
0.7044 Intermediate Similarity NPC198401
0.7 Intermediate Similarity NPC189116
0.6905 Remote Similarity NPC163829
0.6904 Remote Similarity NPC474815
0.6869 Remote Similarity NPC166169
0.685 Remote Similarity NPC302235
0.6839 Remote Similarity NPC182131
0.6802 Remote Similarity NPC471743
0.6798 Remote Similarity NPC316104
0.6798 Remote Similarity NPC162417
0.6778 Remote Similarity NPC43218
0.6771 Remote Similarity NPC257763
0.6769 Remote Similarity NPC471778
0.6758 Remote Similarity NPC43477
0.6748 Remote Similarity NPC470485
0.6746 Remote Similarity NPC317727
0.6736 Remote Similarity NPC292143
0.6736 Remote Similarity NPC139506
0.6701 Remote Similarity NPC471130
0.6699 Remote Similarity NPC138615
0.6699 Remote Similarity NPC218733
0.6699 Remote Similarity NPC265642
0.6699 Remote Similarity NPC132874
0.6683 Remote Similarity NPC170333
0.6683 Remote Similarity NPC471196
0.6683 Remote Similarity NPC471195
0.6682 Remote Similarity NPC478075
0.6682 Remote Similarity NPC471155
0.6681 Remote Similarity NPC185172
0.6667 Remote Similarity NPC472163
0.6651 Remote Similarity NPC270241
0.6651 Remote Similarity NPC1464
0.665 Remote Similarity NPC470483
0.6636 Remote Similarity NPC225400
0.6633 Remote Similarity NPC33507
0.6632 Remote Similarity NPC27904
0.6621 Remote Similarity NPC314817
0.6621 Remote Similarity NPC66191
0.6621 Remote Similarity NPC316297
0.6618 Remote Similarity NPC262725
0.6617 Remote Similarity NPC39822
0.6611 Remote Similarity NPC253476
0.6605 Remote Similarity NPC472538
0.6605 Remote Similarity NPC470786
0.6604 Remote Similarity NPC469732
0.6598 Remote Similarity NPC88970
0.6596 Remote Similarity NPC300596
0.6596 Remote Similarity NPC237649
0.658 Remote Similarity NPC301163
0.6578 Remote Similarity NPC122886
0.6578 Remote Similarity NPC146370
0.6574 Remote Similarity NPC330683
0.6574 Remote Similarity NPC329567
0.6566 Remote Similarity NPC474814
0.6566 Remote Similarity NPC112336
0.6562 Remote Similarity NPC478141
0.6561 Remote Similarity NPC144691
0.6548 Remote Similarity NPC66490
0.6543 Remote Similarity NPC315829
0.6537 Remote Similarity NPC477549
0.653 Remote Similarity NPC470482
0.653 Remote Similarity NPC470481
0.652 Remote Similarity NPC471742
0.6513 Remote Similarity NPC191863
0.6513 Remote Similarity NPC199737
0.6513 Remote Similarity NPC289776
0.6513 Remote Similarity NPC133470
0.6512 Remote Similarity NPC133156
0.6502 Remote Similarity NPC28368
0.6495 Remote Similarity NPC154478
0.648 Remote Similarity NPC113056
0.648 Remote Similarity NPC138293
0.6477 Remote Similarity NPC84317
0.6462 Remote Similarity NPC93653
0.6457 Remote Similarity NPC248601
0.6452 Remote Similarity NPC270918
0.6452 Remote Similarity NPC212123
0.6452 Remote Similarity NPC472241
0.6447 Remote Similarity NPC257851
0.6445 Remote Similarity NPC472540
0.6445 Remote Similarity NPC472539
0.6445 Remote Similarity NPC470787
0.6442 Remote Similarity NPC5630
0.6436 Remote Similarity NPC472242
0.6435 Remote Similarity NPC477112
0.6432 Remote Similarity NPC181526
0.6432 Remote Similarity NPC47986
0.6429 Remote Similarity NPC475609
0.6422 Remote Similarity NPC116096
0.6415 Remote Similarity NPC472542
0.6415 Remote Similarity NPC472541
0.6413 Remote Similarity NPC122553
0.6413 Remote Similarity NPC293151
0.6396 Remote Similarity NPC204867
0.6385 Remote Similarity NPC112937
0.638 Remote Similarity NPC219087
0.6379 Remote Similarity NPC172222
0.6377 Remote Similarity NPC150308
0.6376 Remote Similarity NPC53344
0.6368 Remote Similarity NPC322064
0.6364 Remote Similarity NPC474366
0.635 Remote Similarity NPC472118
0.6347 Remote Similarity NPC171787
0.6347 Remote Similarity NPC100573
0.6347 Remote Similarity NPC207873
0.6345 Remote Similarity NPC208522
0.6344 Remote Similarity NPC472243
0.6344 Remote Similarity NPC251071
0.6337 Remote Similarity NPC95412
0.633 Remote Similarity NPC195787
0.633 Remote Similarity NPC246140
0.6325 Remote Similarity NPC17160
0.6325 Remote Similarity NPC313720
0.6318 Remote Similarity NPC83241
0.6318 Remote Similarity NPC469671
0.6318 Remote Similarity NPC126676
0.6318 Remote Similarity NPC355
0.6314 Remote Similarity NPC45048
0.6313 Remote Similarity NPC295548
0.6311 Remote Similarity NPC470317
0.631 Remote Similarity NPC471164
0.6305 Remote Similarity NPC8467
0.6304 Remote Similarity NPC173295
0.6301 Remote Similarity NPC16249
0.6301 Remote Similarity NPC283117
0.6298 Remote Similarity NPC476250
0.6296 Remote Similarity NPC323798
0.629 Remote Similarity NPC315224
0.629 Remote Similarity NPC238412
0.6289 Remote Similarity NPC123011
0.6289 Remote Similarity NPC256689
0.6286 Remote Similarity NPC474059
0.6284 Remote Similarity NPC470484
0.6281 Remote Similarity NPC67401
0.6275 Remote Similarity NPC279589
0.6275 Remote Similarity NPC14849
0.6269 Remote Similarity NPC314223
0.6267 Remote Similarity NPC471197
0.6266 Remote Similarity NPC477516
0.6263 Remote Similarity NPC119569
0.6261 Remote Similarity NPC319232
0.6261 Remote Similarity NPC294375
0.6261 Remote Similarity NPC24370
0.6261 Remote Similarity NPC9894
0.6257 Remote Similarity NPC314252
0.6256 Remote Similarity NPC470548
0.6256 Remote Similarity NPC70340
0.625 Remote Similarity NPC477391
0.6244 Remote Similarity NPC131450
0.6244 Remote Similarity NPC182057
0.6244 Remote Similarity NPC475094
0.6244 Remote Similarity NPC147298
0.6243 Remote Similarity NPC314287
0.6239 Remote Similarity NPC471198
0.6237 Remote Similarity NPC287358
0.6233 Remote Similarity NPC100863
0.6233 Remote Similarity NPC305542
0.6225 Remote Similarity NPC475607
0.6223 Remote Similarity NPC316202
0.6222 Remote Similarity NPC469928
0.6221 Remote Similarity NPC232600
0.6221 Remote Similarity NPC214368
0.6219 Remote Similarity NPC129486
0.6217 Remote Similarity NPC477394
0.6216 Remote Similarity NPC309845
0.6216 Remote Similarity NPC473360
0.6215 Remote Similarity NPC303214
0.6214 Remote Similarity NPC70092
0.6212 Remote Similarity NPC309531
0.6212 Remote Similarity NPC472102
0.6211 Remote Similarity NPC269270
0.6211 Remote Similarity NPC473804
0.621 Remote Similarity NPC473422
0.6209 Remote Similarity NPC313293
0.6209 Remote Similarity NPC144381
0.6207 Remote Similarity NPC73280
0.6205 Remote Similarity NPC471132
0.6205 Remote Similarity NPC473580
0.6205 Remote Similarity NPC30749
0.6199 Remote Similarity NPC285192
0.6198 Remote Similarity NPC476444
0.6198 Remote Similarity NPC254798
0.6197 Remote Similarity NPC230403
0.6195 Remote Similarity NPC474081
0.619 Remote Similarity NPC214142
0.6188 Remote Similarity NPC218303
0.6184 Remote Similarity NPC276657
0.6184 Remote Similarity NPC14686
0.6181 Remote Similarity NPC475983
0.6179 Remote Similarity NPC203628
0.6178 Remote Similarity NPC298449

  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 NPC316282 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
0.7562 Intermediate Similarity NPD7071 Clinical (unspecified phase)
0.7231 Intermediate Similarity NPD3253 Clinical (unspecified phase)
0.7192 Intermediate Similarity NPD5196 Approved
0.7192 Intermediate Similarity NPD5194 Approved
0.7192 Intermediate Similarity NPD5197 Approved
0.7089 Intermediate Similarity NPD4562 Clinical (unspecified phase)
0.7005 Intermediate Similarity NPD5433 Clinical (unspecified phase)
0.6986 Remote Similarity NPD1294 Discontinued
0.6986 Remote Similarity NPD4465 Phase 2
0.6986 Remote Similarity NPD4467 Phase 2
0.6946 Remote Similarity NPD7569 Approved
0.6946 Remote Similarity NPD7570 Approved
0.6897 Remote Similarity NPD5042 Phase 1
0.6893 Remote Similarity NPD5195 Discontinued
0.6893 Remote Similarity NPD6161 Approved
0.6893 Remote Similarity NPD6162 Approved
0.6887 Remote Similarity NPD3472 Approved
0.6887 Remote Similarity NPD4082 Approved
0.6887 Remote Similarity NPD4022 Approved
0.6869 Remote Similarity NPD1945 Phase 1
0.685 Remote Similarity NPD5923 Phase 1
0.6848 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6837 Remote Similarity NPD7449 Clinical (unspecified phase)
0.6837 Remote Similarity NPD4492 Approved
0.6837 Remote Similarity NPD4494 Approved
0.6835 Remote Similarity NPD7292 Approved
0.6832 Remote Similarity NPD4515 Suspended
0.6822 Remote Similarity NPD3372 Discontinued
0.681 Remote Similarity NPD6795 Clinical (unspecified phase)
0.6808 Remote Similarity NPD7302 Phase 3
0.6808 Remote Similarity NPD7300 Phase 3
0.6784 Remote Similarity NPD2951 Discontinued
0.677 Remote Similarity NPD5151 Clinical (unspecified phase)
0.6765 Remote Similarity NPD5896 Clinical (unspecified phase)
0.6759 Remote Similarity NPD3888 Discontinued
0.6758 Remote Similarity NPD7293 Approved
0.6746 Remote Similarity NPD5609 Approved
0.6746 Remote Similarity NPD5608 Approved
0.6732 Remote Similarity NPD5076 Approved
0.6732 Remote Similarity NPD5077 Approved
0.6717 Remote Similarity NPD2361 Approved
0.6716 Remote Similarity NPD7855 Clinical (unspecified phase)
0.6712 Remote Similarity NPD3940 Clinical (unspecified phase)
0.67 Remote Similarity NPD3154 Approved
0.67 Remote Similarity NPD3153 Approved
0.67 Remote Similarity NPD5445 Approved
0.67 Remote Similarity NPD7014 Clinical (unspecified phase)
0.6699 Remote Similarity NPD5937 Approved
0.6697 Remote Similarity NPD3437 Discontinued
0.6682 Remote Similarity NPD4596 Phase 1
0.6667 Remote Similarity NPD2359 Approved
0.6667 Remote Similarity NPD4456 Clinical (unspecified phase)
0.6667 Remote Similarity NPD7324 Discontinued
0.6667 Remote Similarity NPD4561 Discontinued
0.6667 Remote Similarity NPD3893 Discontinued
0.6651 Remote Similarity NPD4455 Discontinued
0.665 Remote Similarity NPD1913 Phase 1
0.6636 Remote Similarity NPD4493 Discontinued
0.6607 Remote Similarity NPD3912 Discontinued
0.6602 Remote Similarity NPD7630 Phase 3
0.6602 Remote Similarity NPD7628 Phase 3
0.6602 Remote Similarity NPD7629 Clinical (unspecified phase)
0.6599 Remote Similarity NPD2369 Discontinued
0.6599 Remote Similarity NPD1839 Phase 1
0.6596 Remote Similarity NPD5942 Approved
0.6596 Remote Similarity NPD5941 Approved
0.6595 Remote Similarity NPD5024 Approved
0.6588 Remote Similarity NPD6874 Approved
0.6587 Remote Similarity NPD4539 Phase 1
0.6585 Remote Similarity NPD6484 Approved
0.6585 Remote Similarity NPD6483 Approved
0.658 Remote Similarity NPD6283 Phase 2
0.6574 Remote Similarity NPD6376 Discontinued
0.6574 Remote Similarity NPD2907 Approved
0.6574 Remote Similarity NPD2906 Approved
0.6562 Remote Similarity NPD2672 Discontinued
0.655 Remote Similarity NPD1544 Phase 1
0.654 Remote Similarity NPD5071 Phase 2
0.653 Remote Similarity NPD7301 Phase 3
0.6514 Remote Similarity NPD5860 Discontinued
0.651 Remote Similarity NPD3684 Discontinued
0.6489 Remote Similarity NPD3141 Discontinued
0.6488 Remote Similarity NPD6021 Clinical (unspecified phase)
0.6486 Remote Similarity NPD3434 Clinical (unspecified phase)
0.6481 Remote Similarity NPD6807 Phase 3
0.6476 Remote Similarity NPD7603 Discontinued
0.6476 Remote Similarity NPD4400 Approved
0.6468 Remote Similarity NPD5603 Clinical (unspecified phase)
0.6465 Remote Similarity NPD7597 Clinical (unspecified phase)
0.6463 Remote Similarity NPD6199 Discontinued
0.6462 Remote Similarity NPD4668 Phase 2
0.6452 Remote Similarity NPD7043 Discontinued
0.6452 Remote Similarity NPD6973 Clinical (unspecified phase)
0.645 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6449 Remote Similarity NPD6238 Discontinued
0.6449 Remote Similarity NPD6321 Discontinued
0.6435 Remote Similarity NPD5102 Clinical (unspecified phase)
0.6432 Remote Similarity NPD5183 Approved
0.6432 Remote Similarity NPD5186 Approved
0.6429 Remote Similarity NPD5610 Approved
0.6422 Remote Similarity NPD6593 Clinical (unspecified phase)
0.6417 Remote Similarity NPD4464 Clinical (unspecified phase)
0.6413 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6411 Remote Similarity NPD5592 Clinical (unspecified phase)
0.641 Remote Similarity NPD33 Approved
0.641 Remote Similarity NPD4393 Approved
0.6408 Remote Similarity NPD5946 Clinical (unspecified phase)
0.6408 Remote Similarity NPD6557 Phase 2
0.6394 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6392 Remote Similarity NPD951 Approved
0.6389 Remote Similarity NPD3802 Phase 3
0.6383 Remote Similarity NPD6506 Clinical (unspecified phase)
0.6382 Remote Similarity NPD2681 Approved
0.6382 Remote Similarity NPD2680 Approved
0.6381 Remote Similarity NPD3479 Discontinued
0.6378 Remote Similarity NPD3560 Approved
0.6378 Remote Similarity NPD3559 Clinical (unspecified phase)
0.6378 Remote Similarity NPD5599 Discontinued
0.6378 Remote Similarity NPD3557 Approved
0.6378 Remote Similarity NPD3558 Approved
0.6378 Remote Similarity NPD3556 Approved
0.6376 Remote Similarity NPD5143 Clinical (unspecified phase)
0.6375 Remote Similarity NPD3986 Discontinued
0.6373 Remote Similarity NPD6654 Clinical (unspecified phase)
0.6372 Remote Similarity NPD7566 Clinical (unspecified phase)
0.6368 Remote Similarity NPD8149 Discontinued
0.6364 Remote Similarity NPD4258 Approved
0.6364 Remote Similarity NPD4259 Approved
0.6359 Remote Similarity NPD6817 Clinical (unspecified phase)
0.6355 Remote Similarity NPD2177 Approved
0.6355 Remote Similarity NPD2176 Approved
0.6355 Remote Similarity NPD5498 Phase 2
0.6355 Remote Similarity NPD2175 Phase 3
0.6349 Remote Similarity NPD6017 Discontinued
0.6338 Remote Similarity NPD4979 Clinical (unspecified phase)
0.6336 Remote Similarity NPD3746 Discontinued
0.633 Remote Similarity NPD4430 Phase 2
0.633 Remote Similarity NPD1625 Approved
0.6329 Remote Similarity NPD6163 Clinical (unspecified phase)
0.6327 Remote Similarity NPD7858 Clinical (unspecified phase)
0.6327 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6324 Remote Similarity NPD7695 Clinical (unspecified phase)
0.6318 Remote Similarity NPD4083 Discontinued
0.6318 Remote Similarity NPD3776 Discontinued
0.6318 Remote Similarity NPD5727 Clinical (unspecified phase)
0.6316 Remote Similarity NPD6609 Clinical (unspecified phase)
0.6313 Remote Similarity NPD6480 Clinical (unspecified phase)
0.6308 Remote Similarity NPD3067 Approved
0.6307 Remote Similarity NPD3809 Discontinued
0.6306 Remote Similarity NPD7605 Discovery
0.6304 Remote Similarity NPD2791 Discontinued
0.6302 Remote Similarity NPD5748 Phase 2
0.6302 Remote Similarity NPD9509 Clinical (unspecified phase)
0.63 Remote Similarity NPD2249 Approved
0.63 Remote Similarity NPD2247 Approved
0.6295 Remote Similarity NPD5025 Approved
0.629 Remote Similarity NPD697 Approved
0.629 Remote Similarity NPD12 Approved
0.629 Remote Similarity NPD13 Approved
0.629 Remote Similarity NPD699 Approved
0.629 Remote Similarity NPD700 Approved
0.6289 Remote Similarity NPD5086 Approved
0.6288 Remote Similarity NPD7586 Clinical (unspecified phase)
0.6286 Remote Similarity NPD5928 Phase 1
0.6284 Remote Similarity NPD2949 Approved
0.6284 Remote Similarity NPD2950 Approved
0.6277 Remote Similarity NPD1189 Approved
0.6276 Remote Similarity NPD7011 Discontinued
0.6275 Remote Similarity NPD4092 Approved
0.6262 Remote Similarity NPD4423 Clinical (unspecified phase)
0.6262 Remote Similarity NPD5515 Phase 2
0.6262 Remote Similarity NPD5637 Discontinued
0.6261 Remote Similarity NPD5939 Approved
0.6261 Remote Similarity NPD5936 Approved
0.625 Remote Similarity NPD5022 Discontinued
0.625 Remote Similarity NPD979 Approved
0.625 Remote Similarity NPD6519 Phase 2
0.6244 Remote Similarity NPD4514 Approved
0.6244 Remote Similarity NPD2842 Clinical (unspecified phase)
0.6244 Remote Similarity NPD3997 Approved
0.6244 Remote Similarity NPD3998 Approved
0.6244 Remote Similarity NPD7599 Phase 2
0.6244 Remote Similarity NPD3999 Approved
0.6243 Remote Similarity NPD1781 Discontinued
0.6239 Remote Similarity NPD4429 Discontinued
0.6239 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6234 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6229 Remote Similarity NPD8157 Clinical (unspecified phase)
0.6227 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6225 Remote Similarity NPD6456 Discontinued
0.6225 Remote Similarity NPD4091 Approved
0.6224 Remote Similarity NPD2836 Approved
0.6224 Remote Similarity NPD7105 Phase 1
0.6224 Remote Similarity NPD2789 Approved
0.6224 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6219 Remote Similarity NPD2821 Approved
0.6212 Remote Similarity NPD7600 Phase 2
0.6212 Remote Similarity NPD1012 Discontinued
0.621 Remote Similarity NPD6644 Discontinued
0.6209 Remote Similarity NPD7617 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