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: NPC113000

*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 = 1381000.0 nM PMID[459670]
NPT1528 Individual Protein Phenylethanolamine N-methyltransferase Bos taurus Ki = 1381000.0 nM PMID[459672]
NPT1487 Individual Protein Monoamine oxidase B Rattus norvegicus Ki = 180000.0 nM PMID[459673]
NPT1487 Individual Protein Monoamine oxidase B Rattus norvegicus Ki = 760000.0 nM PMID[459673]
NPT296 Individual Protein Sigma opioid receptor Homo sapiens Ki = 46400.0 nM PMID[459674]
NPT4319 Individual Protein Trace amine-associated receptor 1 Macaca mulatta EC50 = 1860.0 nM PMID[459678]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus EC50 = 280.0 nM PMID[459678]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus EC50 = 210.0 nM PMID[459678]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus EC50 = 1400.0 nM PMID[459678]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus EC50 = 4960.0 nM PMID[459678]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus EC50 = 65.0 nM PMID[459678]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus Emax = 89.37 % PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus Emax = 95.77 % PMID[459679]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus Emax = 90.55 % PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus Emax = 91.61 % PMID[459679]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus Emax = 93.58 % PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus Emax = 86.7 % PMID[459679]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus EC50 = 104.5 nM PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus EC50 = 169.9 nM PMID[459679]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus EC50 = 121.0 nM PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus EC50 = 214.4 nM PMID[459679]
NPT4321 Individual Protein Trace amine-associated receptor 1 Mus musculus EC50 = 785.5 nM PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus EC50 = 33.9 nM PMID[459679]
NPT4320 Individual Protein Trace amine-associated receptor 1 Rattus norvegicus FC = 1000000.0 n.a. PMID[459679]
NPT1530 Protein Family Serotonin (5-HT) receptor Rattus norvegicus Kd = 6918.31 nM PMID[459671]
NPT679 Individual Protein Monoamine oxidase B Bos taurus Ki = 380000.0 nM PMID[459673]
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 500.0 nM PMID[459675]
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 1700.0 nM PMID[459675]
NPT29 Organism Rattus norvegicus Rattus norvegicus EC50 = 61000.0 nM PMID[459675]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 920.0 nM PMID[459676]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens Emax = 64.0 % PMID[459676]
NPT1496 Protein Complex Glutamate NMDA receptor Rattus norvegicus Ki = 625000.0 nM PMID[459677]
NPT1496 Protein Complex Glutamate NMDA receptor Rattus norvegicus Ratio Ki = 1.61 n.a. PMID[459677]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 1300.0 nM PMID[459678]
NPT2 Others Unspecified EC50 = 3090.0 nM PMID[459678]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 1700.0 nM PMID[459678]
NPT976 Individual Protein Trace amine-associated receptor 1 Homo sapiens EC50 = 250.0 nM PMID[459678]
NPT2 Others Unspecified Ratio EC50 = 10.0 n.a. PMID[459679]
NPT27 Others Unspecified T1/2 = 12.0 hr PMID[459680]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 20000.0 nM PMID[459681]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 IC50 > 19952.62 nM PMID[459681]

☑ 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 NPC113000 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 NPC122327
1.0 High Similarity NPC112609
0.9577 High Similarity NPC290638
0.9577 High Similarity NPC98269
0.9577 High Similarity NPC325662
0.9559 High Similarity NPC229235
0.9296 High Similarity NPC276699
0.9167 High Similarity NPC139658
0.8732 High Similarity NPC219246
0.859 High Similarity NPC119677
0.8421 Intermediate Similarity NPC12857
0.8243 Intermediate Similarity NPC244738
0.8026 Intermediate Similarity NPC98976
0.8025 Intermediate Similarity NPC169016
0.7941 Intermediate Similarity NPC65873
0.7941 Intermediate Similarity NPC120441
0.7941 Intermediate Similarity NPC300345
0.7941 Intermediate Similarity NPC212114
0.7922 Intermediate Similarity NPC271642
0.7875 Intermediate Similarity NPC231986
0.7831 Intermediate Similarity NPC258046
0.7816 Intermediate Similarity NPC291070
0.7816 Intermediate Similarity NPC246757
0.7794 Intermediate Similarity NPC269586
0.7794 Intermediate Similarity NPC198841
0.7662 Intermediate Similarity NPC299134
0.7647 Intermediate Similarity NPC149436
0.7647 Intermediate Similarity NPC277704
0.7639 Intermediate Similarity NPC50266
0.7606 Intermediate Similarity NPC238023
0.7606 Intermediate Similarity NPC135924
0.7606 Intermediate Similarity NPC210849
0.7606 Intermediate Similarity NPC248705
0.7606 Intermediate Similarity NPC150196
0.7606 Intermediate Similarity NPC54368
0.7606 Intermediate Similarity NPC310758
0.759 Intermediate Similarity NPC133162
0.7571 Intermediate Similarity NPC8235
0.7529 Intermediate Similarity NPC60408
0.7528 Intermediate Similarity NPC329430
0.75 Intermediate Similarity NPC29680
0.7473 Intermediate Similarity NPC226096
0.7473 Intermediate Similarity NPC290515
0.7473 Intermediate Similarity NPC108606
0.7473 Intermediate Similarity NPC303611
0.7473 Intermediate Similarity NPC164514
0.747 Intermediate Similarity NPC104070
0.747 Intermediate Similarity NPC474088
0.7465 Intermediate Similarity NPC147062
0.7465 Intermediate Similarity NPC169110
0.7442 Intermediate Similarity NPC30445
0.7397 Intermediate Similarity NPC88566
0.7368 Intermediate Similarity NPC200936
0.7363 Intermediate Similarity NPC293628
0.7363 Intermediate Similarity NPC122493
0.7363 Intermediate Similarity NPC10781
0.7361 Intermediate Similarity NPC246588
0.7324 Intermediate Similarity NPC64270
0.7324 Intermediate Similarity NPC114327
0.7324 Intermediate Similarity NPC36357
0.7297 Intermediate Similarity NPC155172
0.7297 Intermediate Similarity NPC32312
0.7297 Intermediate Similarity NPC198023
0.726 Intermediate Similarity NPC71009
0.726 Intermediate Similarity NPC22786
0.726 Intermediate Similarity NPC66517
0.7241 Intermediate Similarity NPC111233
0.7222 Intermediate Similarity NPC469330
0.7222 Intermediate Similarity NPC7067
0.72 Intermediate Similarity NPC178527
0.7191 Intermediate Similarity NPC470926
0.7174 Intermediate Similarity NPC324569
0.7162 Intermediate Similarity NPC21211
0.7162 Intermediate Similarity NPC113670
0.7162 Intermediate Similarity NPC45756
0.7159 Intermediate Similarity NPC176858
0.7143 Intermediate Similarity NPC20142
0.7143 Intermediate Similarity NPC215351
0.7126 Intermediate Similarity NPC262295
0.7126 Intermediate Similarity NPC473031
0.7105 Intermediate Similarity NPC267443
0.7105 Intermediate Similarity NPC6107
0.7083 Intermediate Similarity NPC226778
0.7083 Intermediate Similarity NPC150254
0.7083 Intermediate Similarity NPC147000
0.7083 Intermediate Similarity NPC304761
0.7079 Intermediate Similarity NPC191444
0.7079 Intermediate Similarity NPC316108
0.7067 Intermediate Similarity NPC291066
0.7065 Intermediate Similarity NPC471320
0.7065 Intermediate Similarity NPC471319
0.7045 Intermediate Similarity NPC12429
0.7037 Intermediate Similarity NPC110264
0.7027 Intermediate Similarity NPC200745
0.7011 Intermediate Similarity NPC203076
0.701 Intermediate Similarity NPC67043
0.7 Intermediate Similarity NPC226438
0.6974 Remote Similarity NPC113837
0.6974 Remote Similarity NPC289915
0.6966 Remote Similarity NPC173991
0.6966 Remote Similarity NPC470877
0.6962 Remote Similarity NPC125144
0.6962 Remote Similarity NPC121708
0.6957 Remote Similarity NPC161972
0.6957 Remote Similarity NPC303045
0.6941 Remote Similarity NPC14326
0.6939 Remote Similarity NPC327481
0.6932 Remote Similarity NPC471638
0.6923 Remote Similarity NPC108800
0.6923 Remote Similarity NPC246822
0.6923 Remote Similarity NPC139416
0.6923 Remote Similarity NPC213570
0.6905 Remote Similarity NPC475289
0.6905 Remote Similarity NPC475573
0.6905 Remote Similarity NPC192623
0.6892 Remote Similarity NPC45255
0.6889 Remote Similarity NPC209764
0.6889 Remote Similarity NPC121872
0.6889 Remote Similarity NPC78041
0.6889 Remote Similarity NPC74936
0.6889 Remote Similarity NPC159178
0.6889 Remote Similarity NPC471307
0.6889 Remote Similarity NPC141139
0.6883 Remote Similarity NPC52330
0.6882 Remote Similarity NPC25565
0.6875 Remote Similarity NPC327226
0.6848 Remote Similarity NPC322040
0.6842 Remote Similarity NPC125732
0.6829 Remote Similarity NPC35599
0.6813 Remote Similarity NPC245259
0.6809 Remote Similarity NPC473501
0.6809 Remote Similarity NPC475439
0.6804 Remote Similarity NPC164859
0.68 Remote Similarity NPC97811
0.6795 Remote Similarity NPC311343
0.6774 Remote Similarity NPC108339
0.6757 Remote Similarity NPC147578
0.6753 Remote Similarity NPC36440
0.675 Remote Similarity NPC1008
0.675 Remote Similarity NPC226999
0.675 Remote Similarity NPC193578
0.675 Remote Similarity NPC74458
0.675 Remote Similarity NPC87099
0.675 Remote Similarity NPC39799
0.675 Remote Similarity NPC135433
0.675 Remote Similarity NPC280135
0.675 Remote Similarity NPC158028
0.6739 Remote Similarity NPC473661
0.6737 Remote Similarity NPC322598
0.6735 Remote Similarity NPC275467
0.6733 Remote Similarity NPC24777
0.6709 Remote Similarity NPC98880
0.6709 Remote Similarity NPC473206
0.6706 Remote Similarity NPC309279
0.6705 Remote Similarity NPC3210
0.6667 Remote Similarity NPC200624
0.6667 Remote Similarity NPC285679
0.6667 Remote Similarity NPC54269
0.6667 Remote Similarity NPC471309
0.6667 Remote Similarity NPC42383
0.6667 Remote Similarity NPC12730
0.6667 Remote Similarity NPC212463
0.6633 Remote Similarity NPC68055
0.6632 Remote Similarity NPC311242
0.6625 Remote Similarity NPC271732
0.6625 Remote Similarity NPC251490
0.6625 Remote Similarity NPC263385
0.6625 Remote Similarity NPC95289
0.6625 Remote Similarity NPC72670
0.6623 Remote Similarity NPC264470
0.6602 Remote Similarity NPC21890
0.6598 Remote Similarity NPC228400
0.6598 Remote Similarity NPC214200
0.6596 Remote Similarity NPC58674
0.6582 Remote Similarity NPC82770
0.6582 Remote Similarity NPC239931
0.6582 Remote Similarity NPC22760
0.6582 Remote Similarity NPC78954
0.6556 Remote Similarity NPC305602
0.6556 Remote Similarity NPC17497
0.6543 Remote Similarity NPC208302
0.6543 Remote Similarity NPC326200
0.6538 Remote Similarity NPC474584
0.6535 Remote Similarity NPC186469
0.6531 Remote Similarity NPC239854
0.6522 Remote Similarity NPC78154
0.6506 Remote Similarity NPC301874
0.6506 Remote Similarity NPC189371
0.6506 Remote Similarity NPC307195
0.6505 Remote Similarity NPC319579
0.65 Remote Similarity NPC169222
0.65 Remote Similarity NPC16190
0.65 Remote Similarity NPC235059
0.65 Remote Similarity NPC5324
0.65 Remote Similarity NPC297358
0.6489 Remote Similarity NPC71140
0.6477 Remote Similarity NPC134825
0.6476 Remote Similarity NPC26524
0.6471 Remote Similarity NPC77294
0.6463 Remote Similarity NPC271437

  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 NPC113000 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
1.0 High Similarity NPD9593 Approved
1.0 High Similarity NPD9588 Approved
1.0 High Similarity NPD80 Approved
1.0 High Similarity NPD9590 Approved
1.0 High Similarity NPD9594 Approved
1.0 High Similarity NPD9589 Approved
1.0 High Similarity NPD9592 Approved
1.0 High Similarity NPD9591 Approved
0.9444 High Similarity NPD295 Approved
0.9444 High Similarity NPD293 Approved
0.9444 High Similarity NPD296 Approved
0.9178 High Similarity NPD79 Approved
0.9178 High Similarity NPD9564 Approved
0.9178 High Similarity NPD9563 Approved
0.9143 High Similarity NPD292 Approved
0.9143 High Similarity NPD294 Approved
0.8831 High Similarity NPD831 Approved
0.8831 High Similarity NPD830 Approved
0.88 High Similarity NPD590 Approved
0.88 High Similarity NPD589 Approved
0.8718 High Similarity NPD9395 Approved
0.8718 High Similarity NPD785 Approved
0.8667 High Similarity NPD9397 Approved
0.8667 High Similarity NPD9393 Approved
0.863 High Similarity NPD505 Clinical (unspecified phase)
0.8442 Intermediate Similarity NPD260 Discontinued
0.8395 Intermediate Similarity NPD782 Approved
0.8395 Intermediate Similarity NPD781 Approved
0.8395 Intermediate Similarity NPD783 Approved
0.8395 Intermediate Similarity NPD780 Approved
0.8312 Intermediate Similarity NPD1053 Approved
0.8312 Intermediate Similarity NPD1052 Approved
0.8312 Intermediate Similarity NPD1051 Approved
0.8243 Intermediate Similarity NPD9728 Phase 1
0.8205 Intermediate Similarity NPD1617 Discontinued
0.8171 Intermediate Similarity NPD4145 Approved
0.8171 Intermediate Similarity NPD4146 Approved
0.8125 Intermediate Similarity NPD2001 Discontinued
0.8101 Intermediate Similarity NPD472 Approved
0.8095 Intermediate Similarity NPD5915 Approved
0.7907 Intermediate Similarity NPD1812 Approved
0.7907 Intermediate Similarity NPD1814 Approved
0.7901 Intermediate Similarity NPD263 Approved
0.7901 Intermediate Similarity NPD262 Approved
0.7875 Intermediate Similarity NPD3035 Approved
0.7831 Intermediate Similarity NPD305 Approved
0.7831 Intermediate Similarity NPD304 Approved
0.7821 Intermediate Similarity NPD4144 Approved
0.7821 Intermediate Similarity NPD4147 Approved
0.7821 Intermediate Similarity NPD603 Approved
0.7805 Intermediate Similarity NPD2539 Approved
0.7805 Intermediate Similarity NPD2538 Approved
0.7791 Intermediate Similarity NPD4543 Discontinued
0.7778 Intermediate Similarity NPD4169 Approved
0.7778 Intermediate Similarity NPD4701 Clinical (unspecified phase)
0.7778 Intermediate Similarity NPD4170 Approved
0.7778 Intermediate Similarity NPD173 Clinical (unspecified phase)
0.7765 Intermediate Similarity NPD771 Phase 3
0.775 Intermediate Similarity NPD5371 Approved
0.775 Intermediate Similarity NPD5372 Approved
0.7738 Intermediate Similarity NPD2002 Discontinued
0.7738 Intermediate Similarity NPD3428 Approved
0.7738 Intermediate Similarity NPD3426 Approved
0.7727 Intermediate Similarity NPD5554 Approved
0.7711 Intermediate Similarity NPD9505 Clinical (unspecified phase)
0.764 Intermediate Similarity NPD1738 Approved
0.7625 Intermediate Similarity NPD507 Approved
0.7625 Intermediate Similarity NPD508 Approved
0.7619 Intermediate Similarity NPD5252 Clinical (unspecified phase)
0.7614 Intermediate Similarity NPD736 Approved
0.7614 Intermediate Similarity NPD735 Approved
0.759 Intermediate Similarity NPD5178 Approved
0.759 Intermediate Similarity NPD3429 Approved
0.759 Intermediate Similarity NPD3427 Approved
0.75 Intermediate Similarity NPD2208 Approved
0.75 Intermediate Similarity NPD2205 Approved
0.7473 Intermediate Similarity NPD9609 Approved
0.7473 Intermediate Similarity NPD9612 Approved
0.7473 Intermediate Similarity NPD9611 Approved
0.7444 Intermediate Similarity NPD2005 Discontinued
0.7439 Intermediate Similarity NPD4027 Approved
0.7439 Intermediate Similarity NPD4026 Approved
0.7391 Intermediate Similarity NPD1946 Clinical (unspecified phase)
0.7363 Intermediate Similarity NPD9566 Approved
0.7363 Intermediate Similarity NPD528 Clinical (unspecified phase)
0.7356 Intermediate Similarity NPD9 Approved
0.7356 Intermediate Similarity NPD297 Approved
0.7262 Intermediate Similarity NPD4635 Approved
0.7253 Intermediate Similarity NPD2507 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD2878 Approved
0.7222 Intermediate Similarity NPD199 Approved
0.7222 Intermediate Similarity NPD3982 Approved
0.7222 Intermediate Similarity NPD197 Approved
0.7222 Intermediate Similarity NPD3980 Approved
0.7209 Intermediate Similarity NPD4636 Approved
0.7191 Intermediate Similarity NPD2997 Approved
0.7191 Intermediate Similarity NPD3000 Approved
0.7191 Intermediate Similarity NPD7160 Approved
0.7191 Intermediate Similarity NPD2998 Approved
0.7162 Intermediate Similarity NPD675 Discontinued
0.7159 Intermediate Similarity NPD5656 Clinical (unspecified phase)
0.7159 Intermediate Similarity NPD9349 Approved
0.7159 Intermediate Similarity NPD9348 Approved
0.7159 Intermediate Similarity NPD9351 Phase 3
0.7159 Intermediate Similarity NPD9350 Approved
0.7128 Intermediate Similarity NPD1916 Discontinued
0.7111 Intermediate Similarity NPD6690 Approved
0.7108 Intermediate Similarity NPD3979 Approved
0.7108 Intermediate Similarity NPD3903 Approved
0.7108 Intermediate Similarity NPD3981 Approved
0.7108 Intermediate Similarity NPD3904 Approved
0.7083 Intermediate Similarity NPD10 Approved
0.7083 Intermediate Similarity NPD315 Approved
0.7083 Intermediate Similarity NPD9608 Approved
0.7083 Intermediate Similarity NPD9610 Approved
0.7083 Intermediate Similarity NPD310 Approved
0.7083 Intermediate Similarity NPD309 Approved
0.7083 Intermediate Similarity NPD311 Approved
0.7083 Intermediate Similarity NPD4936 Approved
0.7083 Intermediate Similarity NPD314 Approved
0.7083 Intermediate Similarity NPD4937 Approved
0.7059 Intermediate Similarity NPD1800 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD5675 Discontinued
0.7045 Intermediate Similarity NPD3345 Approved
0.7045 Intermediate Similarity NPD9186 Approved
0.7045 Intermediate Similarity NPD9184 Approved
0.7021 Intermediate Similarity NPD523 Approved
0.7021 Intermediate Similarity NPD4737 Phase 2
0.7021 Intermediate Similarity NPD524 Approved
0.7011 Intermediate Similarity NPD4406 Approved
0.7011 Intermediate Similarity NPD4409 Approved
0.7 Intermediate Similarity NPD517 Discontinued
0.6989 Remote Similarity NPD713 Clinical (unspecified phase)
0.6957 Remote Similarity NPD2656 Approved
0.6957 Remote Similarity NPD2655 Approved
0.6915 Remote Similarity NPD253 Approved
0.6897 Remote Similarity NPD5916 Discontinued
0.6882 Remote Similarity NPD2895 Discontinued
0.6854 Remote Similarity NPD587 Approved
0.6854 Remote Similarity NPD588 Approved
0.6848 Remote Similarity NPD1080 Approved
0.6848 Remote Similarity NPD8 Approved
0.6848 Remote Similarity NPD243 Approved
0.6848 Remote Similarity NPD3718 Approved
0.6848 Remote Similarity NPD6548 Approved
0.6848 Remote Similarity NPD6549 Approved
0.6848 Remote Similarity NPD3719 Approved
0.6837 Remote Similarity NPD563 Approved
0.6837 Remote Similarity NPD564 Approved
0.6818 Remote Similarity NPD3099 Discontinued
0.6809 Remote Similarity NPD1099 Approved
0.6809 Remote Similarity NPD1100 Approved
0.6782 Remote Similarity NPD4544 Approved
0.6774 Remote Similarity NPD1081 Clinical (unspecified phase)
0.6742 Remote Similarity NPD187 Approved
0.6739 Remote Similarity NPD4407 Approved
0.6739 Remote Similarity NPD4405 Approved
0.6739 Remote Similarity NPD4408 Approved
0.6733 Remote Similarity NPD550 Approved
0.6733 Remote Similarity NPD551 Approved
0.6709 Remote Similarity NPD9497 Clinical (unspecified phase)
0.6703 Remote Similarity NPD3344 Approved
0.6703 Remote Similarity NPD3346 Approved
0.6702 Remote Similarity NPD5964 Phase 2
0.6702 Remote Similarity NPD5963 Phase 2
0.6701 Remote Similarity NPD5716 Approved
0.6667 Remote Similarity NPD1763 Approved
0.6667 Remote Similarity NPD4545 Approved
0.6667 Remote Similarity NPD1766 Approved
0.6667 Remote Similarity NPD1761 Approved
0.6667 Remote Similarity NPD4542 Approved
0.6667 Remote Similarity NPD1765 Approved
0.6667 Remote Similarity NPD1767 Approved
0.6667 Remote Similarity NPD787 Suspended
0.6632 Remote Similarity NPD9489 Approved
0.6632 Remote Similarity NPD4657 Approved
0.6632 Remote Similarity NPD4655 Approved
0.6632 Remote Similarity NPD9488 Approved
0.6598 Remote Similarity NPD5630 Phase 1
0.6598 Remote Similarity NPD4760 Clinical (unspecified phase)
0.6569 Remote Similarity NPD1108 Approved
0.6569 Remote Similarity NPD1107 Approved
0.6566 Remote Similarity NPD2980 Phase 2
0.6566 Remote Similarity NPD1028 Approved
0.6566 Remote Similarity NPD1026 Approved
0.6562 Remote Similarity NPD6499 Approved
0.6562 Remote Similarity NPD4117 Approved
0.6562 Remote Similarity NPD6498 Approved
0.6559 Remote Similarity NPD9361 Approved
0.6531 Remote Similarity NPD1736 Approved
0.6531 Remote Similarity NPD2841 Approved
0.6531 Remote Similarity NPD1735 Approved
0.6531 Remote Similarity NPD854 Approved
0.6531 Remote Similarity NPD1737 Approved
0.6531 Remote Similarity NPD855 Approved
0.65 Remote Similarity NPD5717 Approved
0.65 Remote Similarity NPD1268 Approved
0.65 Remote Similarity NPD1673 Approved
0.65 Remote Similarity NPD1269 Approved
0.6489 Remote Similarity NPD837 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