Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

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General Info & Identifiers & Properties  
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Similar NPs/Drugs  

  Natural Product: NPC172046

*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
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa K3 = 19800.0 M-1 min-1 PMID[502106]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa K4 = 0.005 min-1 PMID[502106]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Ki = 300.0 nM PMID[502106]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Kreact ~ 0.02 min-1 PMID[502106]
NPT1399 Individual Protein Gamma-amino-N-butyrate transaminase Sus scrofa Kd = 460.0 nM PMID[502106]
NPT163 Individual Protein Nuclear factor NF-kappa-B p105 subunit Homo sapiens Potency = 141.3 nM PMID[502107]
NPT2741 Individual Protein Pyruvate kinase Leishmania mexicana Potency = 10000.0 nM PMID[502107]
NPT484 Individual Protein Luciferin 4-monooxygenase Photinus pyralis Potency = 31622.8 nM PMID[502107]
NPT52 Individual Protein Pyruvate kinase isozymes M1/M2 Homo sapiens Potency = 15848.9 nM PMID[502107]
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 158.5 nM PMID[502107]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 25118.9 nM PMID[502107]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens AC50 = 25118.86 nM PMID[502107]
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 12589.25 nM PMID[502107]
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 12589.3 nM PMID[502107]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 63.1 nM PMID[502107]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 35481.3 nM PMID[502107]

☑ 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 NPC172046 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
0.8654 High Similarity NPC29601
0.8491 Intermediate Similarity NPC68055
0.8208 Intermediate Similarity NPC125732
0.7826 Intermediate Similarity NPC146422
0.7745 Intermediate Similarity NPC150837
0.7636 Intermediate Similarity NPC289381
0.7636 Intermediate Similarity NPC155847
0.7565 Intermediate Similarity NPC290566
0.7565 Intermediate Similarity NPC145638
0.7524 Intermediate Similarity NPC27974
0.752 Intermediate Similarity NPC318965
0.75 Intermediate Similarity NPC137096
0.75 Intermediate Similarity NPC178902
0.7438 Intermediate Similarity NPC85276
0.7383 Intermediate Similarity NPC312304
0.7383 Intermediate Similarity NPC192
0.7358 Intermediate Similarity NPC19680
0.7333 Intermediate Similarity NPC222982
0.7317 Intermediate Similarity NPC115627
0.7317 Intermediate Similarity NPC118522
0.7317 Intermediate Similarity NPC169207
0.7315 Intermediate Similarity NPC231150
0.7311 Intermediate Similarity NPC59387
0.7308 Intermediate Similarity NPC265146
0.7308 Intermediate Similarity NPC124436
0.7304 Intermediate Similarity NPC231705
0.7297 Intermediate Similarity NPC107619
0.725 Intermediate Similarity NPC142599
0.7248 Intermediate Similarity NPC3358
0.7248 Intermediate Similarity NPC147284
0.7248 Intermediate Similarity NPC306884
0.7248 Intermediate Similarity NPC162314
0.7248 Intermediate Similarity NPC29373
0.7248 Intermediate Similarity NPC210497
0.7248 Intermediate Similarity NPC55903
0.7248 Intermediate Similarity NPC94139
0.7241 Intermediate Similarity NPC142297
0.7238 Intermediate Similarity NPC286904
0.7238 Intermediate Similarity NPC175313
0.7238 Intermediate Similarity NPC248817
0.7222 Intermediate Similarity NPC151764
0.719 Intermediate Similarity NPC213
0.719 Intermediate Similarity NPC10286
0.7182 Intermediate Similarity NPC76938
0.7182 Intermediate Similarity NPC20142
0.7182 Intermediate Similarity NPC245187
0.7182 Intermediate Similarity NPC215351
0.7179 Intermediate Similarity NPC153690
0.7179 Intermediate Similarity NPC24101
0.7179 Intermediate Similarity NPC96224
0.7177 Intermediate Similarity NPC471308
0.7177 Intermediate Similarity NPC17388
0.7177 Intermediate Similarity NPC289330
0.7177 Intermediate Similarity NPC53596
0.7177 Intermediate Similarity NPC160120
0.717 Intermediate Similarity NPC197783
0.717 Intermediate Similarity NPC155393
0.7143 Intermediate Similarity NPC21890
0.7143 Intermediate Similarity NPC315921
0.7131 Intermediate Similarity NPC106551
0.7131 Intermediate Similarity NPC281686
0.7131 Intermediate Similarity NPC188867
0.7119 Intermediate Similarity NPC316052
0.7119 Intermediate Similarity NPC258056
0.7117 Intermediate Similarity NPC107522
0.7117 Intermediate Similarity NPC257182
0.7117 Intermediate Similarity NPC274678
0.7117 Intermediate Similarity NPC32714
0.7103 Intermediate Similarity NPC407
0.7103 Intermediate Similarity NPC23167
0.7103 Intermediate Similarity NPC184169
0.7103 Intermediate Similarity NPC307235
0.7097 Intermediate Similarity NPC283760
0.7094 Intermediate Similarity NPC186469
0.7091 Intermediate Similarity NPC295295
0.7087 Intermediate Similarity NPC13020
0.7087 Intermediate Similarity NPC318777
0.7087 Intermediate Similarity NPC140359
0.7077 Intermediate Similarity NPC471306
0.7077 Intermediate Similarity NPC471321
0.7073 Intermediate Similarity NPC283468
0.7069 Intermediate Similarity NPC42383
0.7059 Intermediate Similarity NPC474149
0.7054 Intermediate Similarity NPC202986
0.7054 Intermediate Similarity NPC259512
0.7054 Intermediate Similarity NPC312132
0.7049 Intermediate Similarity NPC160179
0.7045 Intermediate Similarity NPC300020
0.7045 Intermediate Similarity NPC33338
0.7045 Intermediate Similarity NPC302171
0.7037 Intermediate Similarity NPC113460
0.7037 Intermediate Similarity NPC25493
0.7037 Intermediate Similarity NPC104216
0.7018 Intermediate Similarity NPC70201
0.7016 Intermediate Similarity NPC122009
0.7008 Intermediate Similarity NPC471314
0.7008 Intermediate Similarity NPC471315
0.7 Intermediate Similarity NPC163674
0.7 Intermediate Similarity NPC155908
0.7 Intermediate Similarity NPC304541
0.6991 Remote Similarity NPC109955
0.6991 Remote Similarity NPC6597
0.6991 Remote Similarity NPC226096
0.6991 Remote Similarity NPC108606
0.6991 Remote Similarity NPC88420
0.6991 Remote Similarity NPC156313
0.6991 Remote Similarity NPC164514
0.6991 Remote Similarity NPC152097
0.6991 Remote Similarity NPC291789
0.6991 Remote Similarity NPC79241
0.6991 Remote Similarity NPC475078
0.6991 Remote Similarity NPC32674
0.6991 Remote Similarity NPC474073
0.6991 Remote Similarity NPC303611
0.6991 Remote Similarity NPC290515
0.6975 Remote Similarity NPC71266
0.6972 Remote Similarity NPC123273
0.6972 Remote Similarity NPC258219
0.6972 Remote Similarity NPC280347
0.6972 Remote Similarity NPC177420
0.6972 Remote Similarity NPC318325
0.6972 Remote Similarity NPC98772
0.6972 Remote Similarity NPC242240
0.6967 Remote Similarity NPC118202
0.6967 Remote Similarity NPC115803
0.6964 Remote Similarity NPC222146
0.696 Remote Similarity NPC268572
0.696 Remote Similarity NPC239697
0.6953 Remote Similarity NPC217277
0.693 Remote Similarity NPC131587
0.693 Remote Similarity NPC260775
0.693 Remote Similarity NPC299762
0.693 Remote Similarity NPC33675
0.6929 Remote Similarity NPC27581
0.6923 Remote Similarity NPC236347
0.6923 Remote Similarity NPC323775
0.6911 Remote Similarity NPC317254
0.6909 Remote Similarity NPC300017
0.6909 Remote Similarity NPC55561
0.6909 Remote Similarity NPC47950
0.6909 Remote Similarity NPC300478
0.6891 Remote Similarity NPC97811
0.6875 Remote Similarity NPC152415
0.6875 Remote Similarity NPC316301
0.6875 Remote Similarity NPC27323
0.687 Remote Similarity NPC174911
0.687 Remote Similarity NPC130756
0.687 Remote Similarity NPC129373
0.687 Remote Similarity NPC70677
0.687 Remote Similarity NPC130103
0.687 Remote Similarity NPC223393
0.687 Remote Similarity NPC12931
0.687 Remote Similarity NPC16031
0.687 Remote Similarity NPC294741
0.687 Remote Similarity NPC166761
0.687 Remote Similarity NPC275053
0.687 Remote Similarity NPC72729
0.687 Remote Similarity NPC10588
0.687 Remote Similarity NPC161571
0.687 Remote Similarity NPC161593
0.687 Remote Similarity NPC248396
0.687 Remote Similarity NPC48730
0.687 Remote Similarity NPC145888
0.687 Remote Similarity NPC248573
0.6861 Remote Similarity NPC170170
0.6861 Remote Similarity NPC211468
0.6861 Remote Similarity NPC219233
0.686 Remote Similarity NPC280382
0.6855 Remote Similarity NPC82963
0.685 Remote Similarity NPC318357
0.685 Remote Similarity NPC284078
0.6847 Remote Similarity NPC306074
0.6847 Remote Similarity NPC204210
0.6847 Remote Similarity NPC45040
0.6847 Remote Similarity NPC270547
0.6842 Remote Similarity NPC308885
0.6842 Remote Similarity NPC255550
0.6812 Remote Similarity NPC323123
0.681 Remote Similarity NPC72947
0.681 Remote Similarity NPC12221
0.681 Remote Similarity NPC252105
0.681 Remote Similarity NPC110764
0.681 Remote Similarity NPC327226
0.681 Remote Similarity NPC100340
0.681 Remote Similarity NPC284011
0.681 Remote Similarity NPC143659
0.681 Remote Similarity NPC94343
0.681 Remote Similarity NPC80800
0.68 Remote Similarity NPC311737
0.68 Remote Similarity NPC120075
0.68 Remote Similarity NPC38458
0.6794 Remote Similarity NPC322366
0.6791 Remote Similarity NPC93882
0.6791 Remote Similarity NPC130595
0.6786 Remote Similarity NPC325292
0.6786 Remote Similarity NPC138117
0.6786 Remote Similarity NPC271440
0.6786 Remote Similarity NPC181709
0.6754 Remote Similarity NPC82664
0.6754 Remote Similarity NPC292730

  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 NPC172046 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
0.7909 Intermediate Similarity NPD9608 Approved
0.7909 Intermediate Similarity NPD9610 Approved
0.7826 Intermediate Similarity NPD9377 Approved
0.7826 Intermediate Similarity NPD9379 Approved
0.7692 Intermediate Similarity NPD9614 Approved
0.7692 Intermediate Similarity NPD9618 Approved
0.7611 Intermediate Similarity NPD1444 Approved
0.7611 Intermediate Similarity NPD1445 Approved
0.7565 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7541 Intermediate Similarity NPD1983 Approved
0.7541 Intermediate Similarity NPD1981 Approved
0.7541 Intermediate Similarity NPD1980 Approved
0.75 Intermediate Similarity NPD9615 Approved
0.75 Intermediate Similarity NPD9613 Approved
0.75 Intermediate Similarity NPD9616 Approved
0.7438 Intermediate Similarity NPD316 Approved
0.7414 Intermediate Similarity NPD1792 Phase 2
0.7317 Intermediate Similarity NPD9384 Approved
0.7317 Intermediate Similarity NPD9381 Approved
0.7308 Intermediate Similarity NPD111 Approved
0.728 Intermediate Similarity NPD2337 Clinical (unspecified phase)
0.725 Intermediate Similarity NPD1791 Approved
0.725 Intermediate Similarity NPD1793 Approved
0.7226 Intermediate Similarity NPD302 Approved
0.7165 Intermediate Similarity NPD5311 Approved
0.7165 Intermediate Similarity NPD5310 Approved
0.7154 Intermediate Similarity NPD2226 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD9273 Approved
0.7131 Intermediate Similarity NPD9568 Approved
0.7117 Intermediate Similarity NPD844 Approved
0.7087 Intermediate Similarity NPD9622 Approved
0.7073 Intermediate Similarity NPD856 Approved
0.7073 Intermediate Similarity NPD16 Approved
0.7073 Intermediate Similarity NPD318 Approved
0.7073 Intermediate Similarity NPD317 Approved
0.7068 Intermediate Similarity NPD275 Approved
0.7068 Intermediate Similarity NPD274 Approved
0.7054 Intermediate Similarity NPD288 Approved
0.7031 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7025 Intermediate Similarity NPD2234 Approved
0.7025 Intermediate Similarity NPD2229 Approved
0.7025 Intermediate Similarity NPD2228 Approved
0.6991 Remote Similarity NPD9609 Approved
0.6991 Remote Similarity NPD9612 Approved
0.6991 Remote Similarity NPD9611 Approved
0.6984 Remote Similarity NPD2688 Clinical (unspecified phase)
0.6977 Remote Similarity NPD3053 Approved
0.6977 Remote Similarity NPD3055 Approved
0.696 Remote Similarity NPD4093 Discontinued
0.6923 Remote Similarity NPD9621 Approved
0.6923 Remote Similarity NPD9620 Approved
0.6923 Remote Similarity NPD2194 Approved
0.6923 Remote Similarity NPD2195 Approved
0.6923 Remote Similarity NPD9619 Approved
0.6875 Remote Similarity NPD2231 Phase 2
0.6875 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6875 Remote Similarity NPD2235 Phase 2
0.687 Remote Similarity NPD9569 Approved
0.687 Remote Similarity NPD1242 Phase 1
0.687 Remote Similarity NPD289 Clinical (unspecified phase)
0.6861 Remote Similarity NPD1632 Clinical (unspecified phase)
0.685 Remote Similarity NPD1671 Clinical (unspecified phase)
0.6842 Remote Similarity NPD3145 Approved
0.6842 Remote Similarity NPD3144 Approved
0.6818 Remote Similarity NPD600 Approved
0.6818 Remote Similarity NPD596 Approved
0.6794 Remote Similarity NPD859 Approved
0.6794 Remote Similarity NPD858 Approved
0.6794 Remote Similarity NPD602 Approved
0.6794 Remote Similarity NPD599 Approved
0.6791 Remote Similarity NPD839 Approved
0.6791 Remote Similarity NPD840 Approved
0.6791 Remote Similarity NPD2674 Phase 3
0.6774 Remote Similarity NPD256 Approved
0.6774 Remote Similarity NPD255 Approved
0.6772 Remote Similarity NPD1751 Approved
0.6744 Remote Similarity NPD2561 Approved
0.6744 Remote Similarity NPD2562 Approved
0.6733 Remote Similarity NPD9087 Approved
0.6729 Remote Similarity NPD9395 Approved
0.6726 Remote Similarity NPD2933 Approved
0.6726 Remote Similarity NPD2934 Approved
0.6721 Remote Similarity NPD9508 Approved
0.6716 Remote Similarity NPD601 Approved
0.6716 Remote Similarity NPD597 Approved
0.6716 Remote Similarity NPD2028 Clinical (unspecified phase)
0.6716 Remote Similarity NPD598 Approved
0.6695 Remote Similarity NPD314 Approved
0.6695 Remote Similarity NPD10 Approved
0.6695 Remote Similarity NPD311 Approved
0.6695 Remote Similarity NPD309 Approved
0.6695 Remote Similarity NPD310 Approved
0.6695 Remote Similarity NPD315 Approved
0.6694 Remote Similarity NPD595 Approved
0.6694 Remote Similarity NPD593 Approved
0.6692 Remote Similarity NPD1421 Approved
0.6692 Remote Similarity NPD1420 Approved
0.6667 Remote Similarity NPD7451 Discontinued
0.6667 Remote Similarity NPD1132 Approved
0.6667 Remote Similarity NPD2859 Approved
0.6667 Remote Similarity NPD558 Phase 2
0.6667 Remote Similarity NPD5350 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5351 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2860 Approved
0.6667 Remote Similarity NPD1136 Approved
0.6667 Remote Similarity NPD1130 Approved
0.6667 Remote Similarity NPD259 Phase 1
0.6643 Remote Similarity NPD7153 Discontinued
0.6642 Remote Similarity NPD9537 Phase 1
0.6642 Remote Similarity NPD9536 Phase 1
0.6642 Remote Similarity NPD5314 Approved
0.6639 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6638 Remote Similarity NPD3020 Approved
0.6637 Remote Similarity NPD845 Approved
0.6635 Remote Similarity NPD9393 Approved
0.6635 Remote Similarity NPD9397 Approved
0.6619 Remote Similarity NPD3156 Discontinued
0.6618 Remote Similarity NPD3062 Approved
0.6618 Remote Similarity NPD3061 Approved
0.6618 Remote Similarity NPD3059 Approved
0.6617 Remote Similarity NPD3636 Approved
0.6617 Remote Similarity NPD3637 Approved
0.6617 Remote Similarity NPD3635 Approved
0.661 Remote Similarity NPD9500 Approved
0.6594 Remote Similarity NPD7718 Clinical (unspecified phase)
0.6591 Remote Similarity NPD1131 Approved
0.6591 Remote Similarity NPD1129 Approved
0.6591 Remote Similarity NPD1134 Approved
0.6591 Remote Similarity NPD1135 Approved
0.6591 Remote Similarity NPD1133 Approved
0.6573 Remote Similarity NPD3845 Phase 1
0.6569 Remote Similarity NPD555 Phase 2
0.6567 Remote Similarity NPD3594 Approved
0.6567 Remote Similarity NPD3595 Approved
0.6565 Remote Similarity NPD1755 Approved
0.6541 Remote Similarity NPD258 Approved
0.6541 Remote Similarity NPD257 Approved
0.6529 Remote Similarity NPD9507 Approved
0.6529 Remote Similarity NPD9624 Approved
0.6522 Remote Similarity NPD2568 Approved
0.6522 Remote Similarity NPD817 Approved
0.6522 Remote Similarity NPD823 Approved
0.6519 Remote Similarity NPD3136 Phase 2
0.6519 Remote Similarity NPD1223 Clinical (unspecified phase)
0.6504 Remote Similarity NPD9376 Approved
0.6489 Remote Similarity NPD2230 Approved
0.6489 Remote Similarity NPD2233 Approved
0.6489 Remote Similarity NPD2232 Approved
0.6486 Remote Similarity NPD3679 Phase 2
0.6484 Remote Similarity NPD5304 Approved
0.6484 Remote Similarity NPD5303 Approved
0.6484 Remote Similarity NPD1759 Phase 1
0.6479 Remote Similarity NPD4127 Clinical (unspecified phase)
0.6476 Remote Similarity NPD9088 Approved
0.6458 Remote Similarity NPD2422 Clinical (unspecified phase)
0.6454 Remote Similarity NPD6809 Clinical (unspecified phase)
0.6444 Remote Similarity NPD2605 Approved
0.6444 Remote Similarity NPD2606 Approved
0.6423 Remote Similarity NPD3021 Approved
0.6423 Remote Similarity NPD3022 Approved
0.6423 Remote Similarity NPD6405 Approved
0.6423 Remote Similarity NPD6407 Approved
0.6408 Remote Similarity NPD4257 Approved
0.6408 Remote Similarity NPD4256 Phase 2
0.6406 Remote Similarity NPD1758 Phase 1
0.6403 Remote Similarity NPD2989 Phase 2
0.6403 Remote Similarity NPD2986 Phase 2
0.6397 Remote Similarity NPD5155 Approved
0.6397 Remote Similarity NPD5156 Approved
0.6393 Remote Similarity NPD2342 Discontinued
0.6391 Remote Similarity NPD196 Phase 1
0.6387 Remote Similarity NPD846 Approved
0.6387 Remote Similarity NPD940 Approved
0.6387 Remote Similarity NPD854 Approved
0.6387 Remote Similarity NPD855 Approved
0.6385 Remote Similarity NPD5238 Clinical (unspecified phase)
0.6385 Remote Similarity NPD2668 Approved
0.6385 Remote Similarity NPD2667 Approved
0.6383 Remote Similarity NPD9570 Approved
0.6381 Remote Similarity NPD9294 Approved
0.6379 Remote Similarity NPD1809 Phase 2
0.635 Remote Similarity NPD1039 Discontinued
0.6345 Remote Similarity NPD6884 Clinical (unspecified phase)
0.6338 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6333 Remote Similarity NPD4658 Approved
0.6333 Remote Similarity NPD4656 Approved
0.632 Remote Similarity NPD228 Approved
0.6319 Remote Similarity NPD7066 Clinical (unspecified phase)
0.6316 Remote Similarity NPD1669 Approved
0.6316 Remote Similarity NPD4659 Approved
0.6316 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6312 Remote Similarity NPD3693 Clinical (unspecified phase)
0.6309 Remote Similarity NPD3866 Clinical (unspecified phase)
0.6308 Remote Similarity NPD2595 Approved
0.6308 Remote Similarity NPD2594 Approved
0.6304 Remote Similarity NPD829 Discontinued
0.629 Remote Similarity NPD4750 Phase 3
0.6277 Remote Similarity NPD2372 Approved
0.6269 Remote Similarity NPD9587 Clinical (unspecified phase)
0.6261 Remote Similarity NPD1812 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