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: NPC98269

*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
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus Ki = 149000.0 nM PMID[468993]
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus Ki = 6918309709189.36 nM PMID[468994]
NPT1529 Individual Protein Phenylethanolamine N-methyltransferase Homo sapiens Ki = 430000.0 nM PMID[468995]
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus Ki = 140000.0 nM PMID[468995]
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus Ki = 149000.0 nM PMID[468997]
NPT969 Protein Family Adrenergic receptor alpha-2 Rattus norvegicus Ki = 8317637711026.71 nM PMID[468994]
NPT2 Others Unspecified Ratio = 3.1 n.a. PMID[468995]
NPT679 Individual Protein Monoamine oxidase B Bos taurus Ki = 520000.0 nM PMID[468996]
NPT875 Organism Bos taurus Bos taurus Ki = 150000.0 nM PMID[468996]
NPT1496 Protein Complex Glutamate NMDA receptor Rattus norvegicus Ki = 622000.0 nM PMID[468998]
NPT1496 Protein Complex Glutamate NMDA receptor Rattus norvegicus Ratio Ki = 0.86 n.a. PMID[468998]

☑ 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 NPC98269 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 NPC325662
0.9577 High Similarity NPC113000
0.9577 High Similarity NPC112609
0.9577 High Similarity NPC122327
0.9189 High Similarity NPC290638
0.9155 High Similarity NPC229235
0.9155 High Similarity NPC219246
0.8974 High Similarity NPC119677
0.8919 High Similarity NPC276699
0.8816 High Similarity NPC12857
0.88 High Similarity NPC139658
0.8421 Intermediate Similarity NPC98976
0.8395 Intermediate Similarity NPC169016
0.8312 Intermediate Similarity NPC271642
0.8193 Intermediate Similarity NPC258046
0.8052 Intermediate Similarity NPC299134
0.7922 Intermediate Similarity NPC244738
0.7865 Intermediate Similarity NPC329430
0.7831 Intermediate Similarity NPC104070
0.7791 Intermediate Similarity NPC30445
0.7606 Intermediate Similarity NPC300345
0.7606 Intermediate Similarity NPC120441
0.7606 Intermediate Similarity NPC212114
0.7606 Intermediate Similarity NPC65873
0.759 Intermediate Similarity NPC231986
0.7586 Intermediate Similarity NPC111233
0.7556 Intermediate Similarity NPC469330
0.7556 Intermediate Similarity NPC291070
0.7556 Intermediate Similarity NPC246757
0.7528 Intermediate Similarity NPC470926
0.75 Intermediate Similarity NPC176858
0.7471 Intermediate Similarity NPC473031
0.7471 Intermediate Similarity NPC262295
0.7465 Intermediate Similarity NPC269586
0.7465 Intermediate Similarity NPC198841
0.7416 Intermediate Similarity NPC191444
0.7391 Intermediate Similarity NPC471320
0.7391 Intermediate Similarity NPC471319
0.7333 Intermediate Similarity NPC50266
0.7326 Intermediate Similarity NPC133162
0.7324 Intermediate Similarity NPC149436
0.7324 Intermediate Similarity NPC277704
0.7303 Intermediate Similarity NPC470877
0.7303 Intermediate Similarity NPC173991
0.7297 Intermediate Similarity NPC150196
0.7297 Intermediate Similarity NPC238023
0.7297 Intermediate Similarity NPC210849
0.7297 Intermediate Similarity NPC310758
0.7297 Intermediate Similarity NPC135924
0.7297 Intermediate Similarity NPC54368
0.7297 Intermediate Similarity NPC248705
0.7273 Intermediate Similarity NPC60408
0.726 Intermediate Similarity NPC8235
0.7253 Intermediate Similarity NPC108800
0.7234 Intermediate Similarity NPC226096
0.7234 Intermediate Similarity NPC164514
0.7234 Intermediate Similarity NPC290515
0.7234 Intermediate Similarity NPC108606
0.7234 Intermediate Similarity NPC303611
0.7222 Intermediate Similarity NPC159178
0.7222 Intermediate Similarity NPC471307
0.7222 Intermediate Similarity NPC209764
0.7222 Intermediate Similarity NPC141139
0.7222 Intermediate Similarity NPC121872
0.7222 Intermediate Similarity NPC78041
0.7222 Intermediate Similarity NPC74936
0.7209 Intermediate Similarity NPC474088
0.72 Intermediate Similarity NPC29680
0.7174 Intermediate Similarity NPC322040
0.7162 Intermediate Similarity NPC169110
0.7162 Intermediate Similarity NPC147062
0.7128 Intermediate Similarity NPC122493
0.7128 Intermediate Similarity NPC10781
0.7128 Intermediate Similarity NPC293628
0.7105 Intermediate Similarity NPC88566
0.7097 Intermediate Similarity NPC108339
0.7089 Intermediate Similarity NPC200936
0.7067 Intermediate Similarity NPC246588
0.7027 Intermediate Similarity NPC64270
0.7027 Intermediate Similarity NPC36357
0.7027 Intermediate Similarity NPC114327
0.7013 Intermediate Similarity NPC32312
0.7013 Intermediate Similarity NPC155172
0.7013 Intermediate Similarity NPC198023
0.7 Intermediate Similarity NPC271732
0.6989 Remote Similarity NPC471309
0.6989 Remote Similarity NPC7067
0.6974 Remote Similarity NPC22786
0.6974 Remote Similarity NPC66517
0.6974 Remote Similarity NPC71009
0.6947 Remote Similarity NPC324569
0.6923 Remote Similarity NPC178527
0.6915 Remote Similarity NPC215351
0.6915 Remote Similarity NPC20142
0.6883 Remote Similarity NPC45756
0.6883 Remote Similarity NPC113670
0.6883 Remote Similarity NPC21211
0.6869 Remote Similarity NPC304761
0.6869 Remote Similarity NPC226778
0.6869 Remote Similarity NPC147000
0.6869 Remote Similarity NPC150254
0.6867 Remote Similarity NPC301874
0.6848 Remote Similarity NPC316108
0.6848 Remote Similarity NPC78154
0.6837 Remote Similarity NPC239854
0.6835 Remote Similarity NPC267443
0.6835 Remote Similarity NPC6107
0.6818 Remote Similarity NPC134825
0.6813 Remote Similarity NPC12429
0.68 Remote Similarity NPC67043
0.6795 Remote Similarity NPC291066
0.6786 Remote Similarity NPC110264
0.6778 Remote Similarity NPC203076
0.6774 Remote Similarity NPC226438
0.6753 Remote Similarity NPC200745
0.6737 Remote Similarity NPC161972
0.6737 Remote Similarity NPC303045
0.6733 Remote Similarity NPC327481
0.6709 Remote Similarity NPC113837
0.6709 Remote Similarity NPC289915
0.6707 Remote Similarity NPC121708
0.6707 Remote Similarity NPC125144
0.6705 Remote Similarity NPC14326
0.6703 Remote Similarity NPC471638
0.6702 Remote Similarity NPC473661
0.6667 Remote Similarity NPC192623
0.6667 Remote Similarity NPC475573
0.6667 Remote Similarity NPC291610
0.6667 Remote Similarity NPC213570
0.6667 Remote Similarity NPC327226
0.6667 Remote Similarity NPC475289
0.6667 Remote Similarity NPC25565
0.6667 Remote Similarity NPC139416
0.6667 Remote Similarity NPC246822
0.6634 Remote Similarity NPC474695
0.6634 Remote Similarity NPC476198
0.6633 Remote Similarity NPC125732
0.6625 Remote Similarity NPC52330
0.6623 Remote Similarity NPC45255
0.6602 Remote Similarity NPC97811
0.66 Remote Similarity NPC164859
0.6598 Remote Similarity NPC473501
0.6598 Remote Similarity NPC475439
0.6596 Remote Similarity NPC245259
0.6588 Remote Similarity NPC35599
0.6566 Remote Similarity NPC29601
0.6543 Remote Similarity NPC311343
0.6538 Remote Similarity NPC24777
0.6535 Remote Similarity NPC275467
0.6535 Remote Similarity NPC469974
0.6531 Remote Similarity NPC322598
0.6522 Remote Similarity NPC305602
0.6522 Remote Similarity NPC17497
0.6506 Remote Similarity NPC280135
0.6506 Remote Similarity NPC135433
0.6506 Remote Similarity NPC226999
0.6506 Remote Similarity NPC193578
0.6506 Remote Similarity NPC39799
0.6506 Remote Similarity NPC1008
0.6506 Remote Similarity NPC87099
0.6506 Remote Similarity NPC158028
0.6506 Remote Similarity NPC74458
0.6505 Remote Similarity NPC172170
0.65 Remote Similarity NPC36440
0.6494 Remote Similarity NPC147578
0.6484 Remote Similarity NPC3210
0.6481 Remote Similarity NPC101139
0.6477 Remote Similarity NPC309279
0.6471 Remote Similarity NPC42383
0.6465 Remote Similarity NPC12730
0.6463 Remote Similarity NPC98880
0.6463 Remote Similarity NPC473206
0.6455 Remote Similarity NPC320656
0.6442 Remote Similarity NPC77294
0.6436 Remote Similarity NPC471317
0.6436 Remote Similarity NPC68055
0.6436 Remote Similarity NPC471310
0.6436 Remote Similarity NPC202613
0.6429 Remote Similarity NPC311242
0.6429 Remote Similarity NPC212463
0.6429 Remote Similarity NPC285679
0.6429 Remote Similarity NPC54269
0.6422 Remote Similarity NPC313673
0.6415 Remote Similarity NPC21890
0.641 Remote Similarity NPC200624
0.64 Remote Similarity NPC228400
0.64 Remote Similarity NPC214200
0.6392 Remote Similarity NPC58674
0.6386 Remote Similarity NPC251490
0.6386 Remote Similarity NPC263385
0.6386 Remote Similarity NPC72670
0.6386 Remote Similarity NPC95289
0.6375 Remote Similarity NPC264470
0.6355 Remote Similarity NPC474584
0.6346 Remote Similarity NPC434
0.6346 Remote Similarity NPC186469
0.6346 Remote Similarity NPC79618
0.6344 Remote Similarity NPC53492
0.6341 Remote Similarity NPC22760
0.6341 Remote Similarity NPC78954

  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 NPC98269 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
0.9577 High Similarity NPD80 Approved
0.9577 High Similarity NPD9591 Approved
0.9577 High Similarity NPD9592 Approved
0.9577 High Similarity NPD9594 Approved
0.9577 High Similarity NPD9593 Approved
0.9577 High Similarity NPD9588 Approved
0.9577 High Similarity NPD9589 Approved
0.9577 High Similarity NPD9590 Approved
0.9103 High Similarity NPD9395 Approved
0.9067 High Similarity NPD293 Approved
0.9067 High Similarity NPD296 Approved
0.9067 High Similarity NPD295 Approved
0.8816 High Similarity NPD79 Approved
0.8816 High Similarity NPD9564 Approved
0.8816 High Similarity NPD9563 Approved
0.8767 High Similarity NPD292 Approved
0.8767 High Similarity NPD294 Approved
0.8533 High Similarity NPD505 Clinical (unspecified phase)
0.85 High Similarity NPD831 Approved
0.85 High Similarity NPD830 Approved
0.8462 Intermediate Similarity NPD589 Approved
0.8462 Intermediate Similarity NPD590 Approved
0.8395 Intermediate Similarity NPD785 Approved
0.8333 Intermediate Similarity NPD9393 Approved
0.8333 Intermediate Similarity NPD9397 Approved
0.8205 Intermediate Similarity NPD603 Approved
0.8171 Intermediate Similarity NPD2538 Approved
0.8171 Intermediate Similarity NPD2539 Approved
0.8125 Intermediate Similarity NPD260 Discontinued
0.8125 Intermediate Similarity NPD5372 Approved
0.8125 Intermediate Similarity NPD5371 Approved
0.8095 Intermediate Similarity NPD780 Approved
0.8095 Intermediate Similarity NPD783 Approved
0.8095 Intermediate Similarity NPD781 Approved
0.8095 Intermediate Similarity NPD782 Approved
0.8072 Intermediate Similarity NPD9505 Clinical (unspecified phase)
0.8068 Intermediate Similarity NPD5554 Approved
0.8 Intermediate Similarity NPD508 Approved
0.8 Intermediate Similarity NPD1053 Approved
0.8 Intermediate Similarity NPD507 Approved
0.8 Intermediate Similarity NPD1052 Approved
0.8 Intermediate Similarity NPD1051 Approved
0.7955 Intermediate Similarity NPD735 Approved
0.7955 Intermediate Similarity NPD736 Approved
0.7922 Intermediate Similarity NPD9728 Phase 1
0.7901 Intermediate Similarity NPD1617 Discontinued
0.7882 Intermediate Similarity NPD4146 Approved
0.7882 Intermediate Similarity NPD4145 Approved
0.7831 Intermediate Similarity NPD2001 Discontinued
0.7816 Intermediate Similarity NPD5915 Approved
0.7805 Intermediate Similarity NPD472 Approved
0.7778 Intermediate Similarity NPD2005 Discontinued
0.7727 Intermediate Similarity NPD4543 Discontinued
0.7717 Intermediate Similarity NPD1946 Clinical (unspecified phase)
0.7701 Intermediate Similarity NPD9 Approved
0.7701 Intermediate Similarity NPD297 Approved
0.764 Intermediate Similarity NPD1812 Approved
0.764 Intermediate Similarity NPD1814 Approved
0.7619 Intermediate Similarity NPD262 Approved
0.7619 Intermediate Similarity NPD263 Approved
0.759 Intermediate Similarity NPD3035 Approved
0.7582 Intermediate Similarity NPD2507 Clinical (unspecified phase)
0.7558 Intermediate Similarity NPD304 Approved
0.7558 Intermediate Similarity NPD305 Approved
0.7531 Intermediate Similarity NPD4147 Approved
0.7531 Intermediate Similarity NPD4144 Approved
0.7529 Intermediate Similarity NPD5178 Approved
0.7528 Intermediate Similarity NPD3000 Approved
0.7528 Intermediate Similarity NPD2998 Approved
0.7528 Intermediate Similarity NPD2997 Approved
0.7528 Intermediate Similarity NPD7160 Approved
0.75 Intermediate Similarity NPD4169 Approved
0.75 Intermediate Similarity NPD771 Phase 3
0.75 Intermediate Similarity NPD9350 Approved
0.75 Intermediate Similarity NPD9349 Approved
0.75 Intermediate Similarity NPD9351 Phase 3
0.75 Intermediate Similarity NPD4170 Approved
0.75 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.75 Intermediate Similarity NPD9348 Approved
0.75 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7471 Intermediate Similarity NPD3428 Approved
0.7471 Intermediate Similarity NPD3426 Approved
0.7471 Intermediate Similarity NPD2002 Discontinued
0.7467 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7447 Intermediate Similarity NPD1916 Discontinued
0.7444 Intermediate Similarity NPD6690 Approved
0.7396 Intermediate Similarity NPD4936 Approved
0.7396 Intermediate Similarity NPD4937 Approved
0.7391 Intermediate Similarity NPD1738 Approved
0.7386 Intermediate Similarity NPD9184 Approved
0.7386 Intermediate Similarity NPD9186 Approved
0.7356 Intermediate Similarity NPD5252 Clinical (unspecified phase)
0.7326 Intermediate Similarity NPD3429 Approved
0.7326 Intermediate Similarity NPD3427 Approved
0.7241 Intermediate Similarity NPD2208 Approved
0.7241 Intermediate Similarity NPD2205 Approved
0.7234 Intermediate Similarity NPD9611 Approved
0.7234 Intermediate Similarity NPD9609 Approved
0.7234 Intermediate Similarity NPD9612 Approved
0.7191 Intermediate Similarity NPD588 Approved
0.7191 Intermediate Similarity NPD587 Approved
0.7176 Intermediate Similarity NPD4027 Approved
0.7176 Intermediate Similarity NPD4026 Approved
0.7174 Intermediate Similarity NPD243 Approved
0.7174 Intermediate Similarity NPD6549 Approved
0.7174 Intermediate Similarity NPD1080 Approved
0.7174 Intermediate Similarity NPD6548 Approved
0.7174 Intermediate Similarity NPD8 Approved
0.7143 Intermediate Similarity NPD564 Approved
0.7143 Intermediate Similarity NPD563 Approved
0.7128 Intermediate Similarity NPD528 Clinical (unspecified phase)
0.7128 Intermediate Similarity NPD9566 Approved
0.7079 Intermediate Similarity NPD187 Approved
0.7065 Intermediate Similarity NPD4405 Approved
0.7065 Intermediate Similarity NPD4408 Approved
0.7065 Intermediate Similarity NPD4407 Approved
0.7011 Intermediate Similarity NPD4635 Approved
0.7 Intermediate Similarity NPD3345 Approved
0.6989 Remote Similarity NPD199 Approved
0.6989 Remote Similarity NPD3982 Approved
0.6989 Remote Similarity NPD197 Approved
0.6989 Remote Similarity NPD2878 Approved
0.6989 Remote Similarity NPD4542 Approved
0.6989 Remote Similarity NPD3980 Approved
0.6989 Remote Similarity NPD4545 Approved
0.6979 Remote Similarity NPD787 Suspended
0.6966 Remote Similarity NPD4636 Approved
0.6947 Remote Similarity NPD9488 Approved
0.6947 Remote Similarity NPD9489 Approved
0.6883 Remote Similarity NPD675 Discontinued
0.6882 Remote Similarity NPD9361 Approved
0.6875 Remote Similarity NPD6499 Approved
0.6875 Remote Similarity NPD6498 Approved
0.6869 Remote Similarity NPD9608 Approved
0.6869 Remote Similarity NPD10 Approved
0.6869 Remote Similarity NPD310 Approved
0.6869 Remote Similarity NPD314 Approved
0.6869 Remote Similarity NPD311 Approved
0.6869 Remote Similarity NPD9610 Approved
0.6869 Remote Similarity NPD309 Approved
0.6869 Remote Similarity NPD315 Approved
0.6863 Remote Similarity NPD1108 Approved
0.6863 Remote Similarity NPD1107 Approved
0.686 Remote Similarity NPD3981 Approved
0.686 Remote Similarity NPD3979 Approved
0.686 Remote Similarity NPD3904 Approved
0.686 Remote Similarity NPD3903 Approved
0.6854 Remote Similarity NPD5916 Discontinued
0.6818 Remote Similarity NPD1800 Clinical (unspecified phase)
0.6813 Remote Similarity NPD5675 Discontinued
0.6804 Remote Similarity NPD524 Approved
0.6804 Remote Similarity NPD523 Approved
0.6804 Remote Similarity NPD4737 Phase 2
0.6778 Remote Similarity NPD4406 Approved
0.6778 Remote Similarity NPD4409 Approved
0.6774 Remote Similarity NPD517 Discontinued
0.6771 Remote Similarity NPD5597 Approved
0.6771 Remote Similarity NPD713 Clinical (unspecified phase)
0.6771 Remote Similarity NPD5598 Approved
0.6737 Remote Similarity NPD2656 Approved
0.6737 Remote Similarity NPD2655 Approved
0.6731 Remote Similarity NPD3001 Approved
0.6731 Remote Similarity NPD1935 Phase 3
0.6731 Remote Similarity NPD2999 Approved
0.6701 Remote Similarity NPD253 Approved
0.67 Remote Similarity NPD2939 Approved
0.67 Remote Similarity NPD2937 Phase 1
0.6667 Remote Similarity NPD3346 Approved
0.6667 Remote Similarity NPD2243 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2895 Discontinued
0.6667 Remote Similarity NPD3344 Approved
0.6667 Remote Similarity NPD157 Clinical (unspecified phase)
0.6634 Remote Similarity NPD959 Discontinued
0.6632 Remote Similarity NPD3719 Approved
0.6632 Remote Similarity NPD3718 Approved
0.66 Remote Similarity NPD1396 Approved
0.6598 Remote Similarity NPD1099 Approved
0.6598 Remote Similarity NPD1100 Approved
0.6593 Remote Similarity NPD3099 Discontinued
0.6574 Remote Similarity NPD4660 Discontinued
0.6571 Remote Similarity NPD2039 Approved
0.6571 Remote Similarity NPD2038 Approved
0.6562 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6556 Remote Similarity NPD4544 Approved
0.6542 Remote Similarity NPD851 Approved
0.6542 Remote Similarity NPD1813 Discontinued
0.6542 Remote Similarity NPD853 Approved
0.6538 Remote Similarity NPD551 Approved
0.6538 Remote Similarity NPD550 Approved
0.6535 Remote Similarity NPD489 Approved
0.6535 Remote Similarity NPD488 Approved
0.6505 Remote Similarity NPD5253 Approved
0.6505 Remote Similarity NPD3420 Clinical (unspecified phase)
0.65 Remote Similarity NPD538 Clinical (unspecified phase)
0.65 Remote Similarity NPD4735 Approved
0.65 Remote Similarity NPD5716 Approved
0.65 Remote Similarity NPD1417 Approved
0.65 Remote Similarity NPD1419 Approved
0.65 Remote Similarity NPD4734 Approved
0.65 Remote Similarity NPD2483 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