Structure

Physi-Chem Properties

MedChem Properties

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

ADMET: Distribution

ADMET: Metabolism

ADMET: Excretion

ADMET: Toxicity

Download Data

Data Type Select
General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs  

  Natural Product: NPC88667

*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
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 25118.9 nM PMID[559665]
NPT211 Individual Protein Hypoxia-inducible factor 1 alpha Homo sapiens Potency = 15848.9 nM PMID[559665]
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 63.1 nM PMID[559665]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 19952.6 nM PMID[559665]
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency n.a. 26679.5 nM PMID[559666]
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens AC50 = 19952.62 nM PMID[559665]
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency n.a. 7079.5 nM PMID[559666]
NPT519 Cell Line SH-SY5Y Homo sapiens Potency n.a. 25118.9 nM PMID[559666]
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency n.a. 29092.9 nM PMID[559666]
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency n.a. 25118.9 nM PMID[559666]
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency n.a. 33807.8 nM PMID[559666]
NPT96 Individual Protein Thrombopoietin Homo sapiens Potency = 15848.9 nM PMID[559665]
NPT95 Individual Protein Muscarinic acetylcholine receptor M1 Rattus norvegicus Potency = 4466.8 nM PMID[559665]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 2119.2 nM PMID[559666]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 37685.8 nM PMID[559666]
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency n.a. 6745.6 nM PMID[559666]
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency n.a. 7519.3 nM PMID[559666]
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency n.a. 6701.6 nM PMID[559666]
NPT2 Others Unspecified Potency n.a. 354.8 nM PMID[559667]
NPT2 Others Unspecified Potency n.a. 32629.4 nM PMID[559666]
NPT2 Others Unspecified Potency n.a. 316.2 nM PMID[559666]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Hit score = 0.204 n.a. PMID[559668]
NPT20556 SINGLE PROTEIN Replicase polyprotein 1ab Severe acute respiratory syndrome coronavirus 2 Inhibition = 7.5 % PMID[559669]
NPT20555 ORGANISM SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Inhibition = -0.12 % PMID[559670]

☑ 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 NPC88667 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
0.9677 High Similarity NPC145888
0.9677 High Similarity NPC161593
0.9677 High Similarity NPC16031
0.9286 High Similarity NPC321561
0.9248 High Similarity NPC66518
0.871 High Similarity NPC188867
0.871 High Similarity NPC281686
0.871 High Similarity NPC106551
0.8593 High Similarity NPC6913
0.8504 High Similarity NPC239697
0.8468 Intermediate Similarity NPC148969
0.8387 Intermediate Similarity NPC146422
0.8308 Intermediate Similarity NPC27581
0.8281 Intermediate Similarity NPC142638
0.8281 Intermediate Similarity NPC317784
0.8231 Intermediate Similarity NPC326079
0.8226 Intermediate Similarity NPC222084
0.8217 Intermediate Similarity NPC319950
0.8168 Intermediate Similarity NPC142577
0.8154 Intermediate Similarity NPC115627
0.8154 Intermediate Similarity NPC169207
0.8154 Intermediate Similarity NPC118522
0.814 Intermediate Similarity NPC85276
0.8074 Intermediate Similarity NPC296712
0.8045 Intermediate Similarity NPC13020
0.8045 Intermediate Similarity NPC140359
0.8029 Intermediate Similarity NPC45191
0.8015 Intermediate Similarity NPC325651
0.8 Intermediate Similarity NPC476353
0.7907 Intermediate Similarity NPC4665
0.7895 Intermediate Similarity NPC177291
0.7895 Intermediate Similarity NPC194416
0.7868 Intermediate Similarity NPC236347
0.7868 Intermediate Similarity NPC323775
0.7863 Intermediate Similarity NPC63126
0.7843 Intermediate Similarity NPC158900
0.7829 Intermediate Similarity NPC142599
0.777 Intermediate Similarity NPC326966
0.777 Intermediate Similarity NPC326599
0.777 Intermediate Similarity NPC329595
0.777 Intermediate Similarity NPC48909
0.7761 Intermediate Similarity NPC472271
0.7761 Intermediate Similarity NPC322332
0.7752 Intermediate Similarity NPC264558
0.7687 Intermediate Similarity NPC56634
0.7676 Intermediate Similarity NPC6570
0.7664 Intermediate Similarity NPC280767
0.7661 Intermediate Similarity NPC68055
0.7655 Intermediate Similarity NPC13696
0.7639 Intermediate Similarity NPC318984
0.7639 Intermediate Similarity NPC282087
0.7639 Intermediate Similarity NPC259800
0.7639 Intermediate Similarity NPC317741
0.7639 Intermediate Similarity NPC241086
0.7639 Intermediate Similarity NPC328137
0.7639 Intermediate Similarity NPC318028
0.763 Intermediate Similarity NPC474862
0.7626 Intermediate Similarity NPC478147
0.7597 Intermediate Similarity NPC226250
0.7594 Intermediate Similarity NPC205502
0.7591 Intermediate Similarity NPC288945
0.7591 Intermediate Similarity NPC85565
0.7589 Intermediate Similarity NPC244866
0.7589 Intermediate Similarity NPC302171
0.7589 Intermediate Similarity NPC300020
0.7589 Intermediate Similarity NPC33338
0.7556 Intermediate Similarity NPC98305
0.7554 Intermediate Similarity NPC281020
0.7538 Intermediate Similarity NPC48525
0.7537 Intermediate Similarity NPC299406
0.7519 Intermediate Similarity NPC200988
0.7519 Intermediate Similarity NPC120075
0.7519 Intermediate Similarity NPC175799
0.7519 Intermediate Similarity NPC610
0.7519 Intermediate Similarity NPC145023
0.7518 Intermediate Similarity NPC318777
0.7517 Intermediate Similarity NPC326860
0.7517 Intermediate Similarity NPC197239
0.7481 Intermediate Similarity NPC95381
0.748 Intermediate Similarity NPC294902
0.748 Intermediate Similarity NPC1786
0.748 Intermediate Similarity NPC1075
0.7466 Intermediate Similarity NPC91953
0.7465 Intermediate Similarity NPC470392
0.7463 Intermediate Similarity NPC309434
0.7463 Intermediate Similarity NPC203124
0.7463 Intermediate Similarity NPC86198
0.7448 Intermediate Similarity NPC48202
0.7444 Intermediate Similarity NPC61062
0.7444 Intermediate Similarity NPC277394
0.7444 Intermediate Similarity NPC299252
0.7442 Intermediate Similarity NPC145638
0.7442 Intermediate Similarity NPC290566
0.7442 Intermediate Similarity NPC326187
0.7429 Intermediate Similarity NPC158654
0.7424 Intermediate Similarity NPC33749
0.7424 Intermediate Similarity NPC328593
0.7424 Intermediate Similarity NPC261453
0.7419 Intermediate Similarity NPC125732
0.7419 Intermediate Similarity NPC245561
0.741 Intermediate Similarity NPC318965
0.7407 Intermediate Similarity NPC109371
0.7407 Intermediate Similarity NPC470215
0.7407 Intermediate Similarity NPC470214
0.7407 Intermediate Similarity NPC70084
0.7407 Intermediate Similarity NPC268572
0.7397 Intermediate Similarity NPC197921
0.7391 Intermediate Similarity NPC163083
0.7388 Intermediate Similarity NPC137096
0.7388 Intermediate Similarity NPC150919
0.7372 Intermediate Similarity NPC201777
0.7372 Intermediate Similarity NPC211992
0.7368 Intermediate Similarity NPC474967
0.7368 Intermediate Similarity NPC233669
0.7364 Intermediate Similarity NPC31274
0.736 Intermediate Similarity NPC52472
0.7353 Intermediate Similarity NPC34634
0.7353 Intermediate Similarity NPC265454
0.7348 Intermediate Similarity NPC309808
0.7347 Intermediate Similarity NPC323123
0.7347 Intermediate Similarity NPC469360
0.7339 Intermediate Similarity NPC109955
0.7338 Intermediate Similarity NPC471927
0.7333 Intermediate Similarity NPC17760
0.7333 Intermediate Similarity NPC122009
0.7328 Intermediate Similarity NPC21890
0.7324 Intermediate Similarity NPC241354
0.7324 Intermediate Similarity NPC226855
0.7323 Intermediate Similarity NPC52087
0.7319 Intermediate Similarity NPC114298
0.7313 Intermediate Similarity NPC281277
0.7305 Intermediate Similarity NPC153990
0.7302 Intermediate Similarity NPC110764
0.7299 Intermediate Similarity NPC470849
0.7299 Intermediate Similarity NPC470848
0.7299 Intermediate Similarity NPC284078
0.7297 Intermediate Similarity NPC204546
0.7293 Intermediate Similarity NPC217472
0.7286 Intermediate Similarity NPC257589
0.7286 Intermediate Similarity NPC53305
0.7279 Intermediate Similarity NPC141791
0.7279 Intermediate Similarity NPC170170
0.7279 Intermediate Similarity NPC219233
0.7279 Intermediate Similarity NPC283760
0.7279 Intermediate Similarity NPC241634
0.7279 Intermediate Similarity NPC263386
0.7279 Intermediate Similarity NPC211468
0.7279 Intermediate Similarity NPC156654
0.7273 Intermediate Similarity NPC131530
0.7267 Intermediate Similarity NPC294249
0.7267 Intermediate Similarity NPC125852
0.7266 Intermediate Similarity NPC242372
0.7266 Intermediate Similarity NPC13495
0.7266 Intermediate Similarity NPC4181
0.7266 Intermediate Similarity NPC164778
0.7266 Intermediate Similarity NPC257976
0.7259 Intermediate Similarity NPC65791
0.7259 Intermediate Similarity NPC283468
0.7258 Intermediate Similarity NPC122493
0.7258 Intermediate Similarity NPC10781
0.7258 Intermediate Similarity NPC324569
0.7258 Intermediate Similarity NPC293628
0.7248 Intermediate Similarity NPC138438
0.7248 Intermediate Similarity NPC908
0.7244 Intermediate Similarity NPC196479
0.7241 Intermediate Similarity NPC475468
0.7241 Intermediate Similarity NPC307006
0.7241 Intermediate Similarity NPC155209
0.7241 Intermediate Similarity NPC129889
0.7241 Intermediate Similarity NPC168799
0.7239 Intermediate Similarity NPC10286
0.7239 Intermediate Similarity NPC213
0.7234 Intermediate Similarity NPC84076
0.7234 Intermediate Similarity NPC92207
0.7234 Intermediate Similarity NPC90128
0.7234 Intermediate Similarity NPC127937
0.7234 Intermediate Similarity NPC303680
0.7222 Intermediate Similarity NPC214869
0.7222 Intermediate Similarity NPC198388
0.7222 Intermediate Similarity NPC318799
0.7214 Intermediate Similarity NPC312404
0.7214 Intermediate Similarity NPC273686
0.7209 Intermediate Similarity NPC317592
0.7206 Intermediate Similarity NPC272471
0.7206 Intermediate Similarity NPC164706
0.7206 Intermediate Similarity NPC107588
0.7206 Intermediate Similarity NPC137537
0.7206 Intermediate Similarity NPC275519
0.7206 Intermediate Similarity NPC70744
0.72 Intermediate Similarity NPC260000
0.7197 Intermediate Similarity NPC163674
0.7194 Intermediate Similarity NPC86900
0.7194 Intermediate Similarity NPC298486
0.7192 Intermediate Similarity NPC176814
0.7192 Intermediate Similarity NPC4982
0.7192 Intermediate Similarity NPC68779
0.7192 Intermediate Similarity NPC5310
0.7192 Intermediate Similarity NPC300776
0.7192 Intermediate Similarity NPC471110
0.7192 Intermediate Similarity NPC106406

  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 NPC88667 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 NPD259 Phase 1
0.9841 High Similarity NPD555 Phase 2
0.9677 High Similarity NPD9569 Approved
0.937 High Similarity NPD9536 Phase 1
0.937 High Similarity NPD9537 Phase 1
0.9302 High Similarity NPD825 Approved
0.9302 High Similarity NPD826 Approved
0.9286 High Similarity NPD258 Approved
0.9286 High Similarity NPD257 Approved
0.9098 High Similarity NPD9570 Approved
0.8797 High Similarity NPD275 Approved
0.8797 High Similarity NPD274 Approved
0.8732 High Similarity NPD3455 Phase 2
0.871 High Similarity NPD9568 Approved
0.8462 Intermediate Similarity NPD9622 Approved
0.8387 Intermediate Similarity NPD9377 Approved
0.8387 Intermediate Similarity NPD9379 Approved
0.8333 Intermediate Similarity NPD255 Approved
0.8333 Intermediate Similarity NPD256 Approved
0.8154 Intermediate Similarity NPD9384 Approved
0.8154 Intermediate Similarity NPD9381 Approved
0.812 Intermediate Similarity NPD196 Phase 1
0.7971 Intermediate Similarity NPD1132 Approved
0.7971 Intermediate Similarity NPD1136 Approved
0.7971 Intermediate Similarity NPD1130 Approved
0.7969 Intermediate Similarity NPD9614 Approved
0.7969 Intermediate Similarity NPD9618 Approved
0.7956 Intermediate Similarity NPD3136 Phase 2
0.7926 Intermediate Similarity NPD3055 Approved
0.7926 Intermediate Similarity NPD3053 Approved
0.7899 Intermediate Similarity NPD598 Approved
0.7899 Intermediate Similarity NPD601 Approved
0.7899 Intermediate Similarity NPD597 Approved
0.7868 Intermediate Similarity NPD9619 Approved
0.7868 Intermediate Similarity NPD9621 Approved
0.7868 Intermediate Similarity NPD9620 Approved
0.7852 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7742 Intermediate Similarity NPD9610 Approved
0.7742 Intermediate Similarity NPD9608 Approved
0.7676 Intermediate Similarity NPD817 Approved
0.7676 Intermediate Similarity NPD823 Approved
0.7639 Intermediate Similarity NPD1538 Phase 1
0.7639 Intermediate Similarity NPD1519 Approved
0.7639 Intermediate Similarity NPD1537 Approved
0.7591 Intermediate Similarity NPD5311 Approved
0.7591 Intermediate Similarity NPD5310 Approved
0.7571 Intermediate Similarity NPD9718 Approved
0.7535 Intermediate Similarity NPD3061 Approved
0.7535 Intermediate Similarity NPD3062 Approved
0.7535 Intermediate Similarity NPD3059 Approved
0.7517 Intermediate Similarity NPD1523 Approved
0.7517 Intermediate Similarity NPD1522 Approved
0.75 Intermediate Similarity NPD1536 Approved
0.7442 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7431 Intermediate Similarity NPD5314 Approved
0.74 Intermediate Similarity NPD6682 Clinical (unspecified phase)
0.7388 Intermediate Similarity NPD9615 Approved
0.7388 Intermediate Similarity NPD317 Approved
0.7388 Intermediate Similarity NPD9616 Approved
0.7388 Intermediate Similarity NPD318 Approved
0.7388 Intermediate Similarity NPD9613 Approved
0.7379 Intermediate Similarity NPD1520 Approved
0.7379 Intermediate Similarity NPD1521 Approved
0.7376 Intermediate Similarity NPD2614 Approved
0.7375 Intermediate Similarity NPD5137 Approved
0.7355 Intermediate Similarity NPD8019 Approved
0.7347 Intermediate Similarity NPD7978 Discontinued
0.7347 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7333 Intermediate Similarity NPD316 Approved
0.7329 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.7329 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD3686 Approved
0.732 Intermediate Similarity NPD3687 Approved
0.731 Intermediate Similarity NPD2653 Approved
0.7279 Intermediate Similarity NPD2240 Approved
0.7279 Intermediate Similarity NPD2239 Approved
0.7279 Intermediate Similarity NPD7450 Phase 2
0.7273 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7258 Intermediate Similarity NPD9566 Approved
0.7255 Intermediate Similarity NPD7523 Phase 3
0.7248 Intermediate Similarity NPD2976 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD554 Clinical (unspecified phase)
0.7222 Intermediate Similarity NPD5729 Clinical (unspecified phase)
0.7212 Intermediate Similarity NPD6297 Approved
0.7206 Intermediate Similarity NPD1759 Phase 1
0.7197 Intermediate Similarity NPD2978 Approved
0.7197 Intermediate Similarity NPD2977 Approved
0.7152 Intermediate Similarity NPD302 Approved
0.7143 Intermediate Similarity NPD6851 Approved
0.7143 Intermediate Similarity NPD6853 Approved
0.7134 Intermediate Similarity NPD7495 Discontinued
0.7133 Intermediate Similarity NPD596 Approved
0.7133 Intermediate Similarity NPD3060 Approved
0.7133 Intermediate Similarity NPD600 Approved
0.7132 Intermediate Similarity NPD16 Approved
0.7132 Intermediate Similarity NPD1758 Phase 1
0.7132 Intermediate Similarity NPD856 Approved
0.7113 Intermediate Similarity NPD2194 Approved
0.7113 Intermediate Similarity NPD2195 Approved
0.7103 Intermediate Similarity NPD2674 Phase 3
0.7086 Intermediate Similarity NPD3400 Discontinued
0.7078 Intermediate Similarity NPD3647 Clinical (unspecified phase)
0.7075 Intermediate Similarity NPD2568 Approved
0.7071 Intermediate Similarity NPD2562 Approved
0.7071 Intermediate Similarity NPD2561 Approved
0.7068 Intermediate Similarity NPD228 Approved
0.7047 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.7045 Intermediate Similarity NPD3022 Approved
0.7045 Intermediate Similarity NPD3021 Approved
0.7025 Intermediate Similarity NPD5356 Approved
0.7025 Intermediate Similarity NPD5355 Approved
0.7021 Intermediate Similarity NPD182 Clinical (unspecified phase)
0.7013 Intermediate Similarity NPD3536 Discontinued
0.7013 Intermediate Similarity NPD4160 Clinical (unspecified phase)
0.7007 Intermediate Similarity NPD230 Phase 1
0.6993 Remote Similarity NPD3845 Phase 1
0.6993 Remote Similarity NPD599 Approved
0.6993 Remote Similarity NPD602 Approved
0.6993 Remote Similarity NPD2422 Clinical (unspecified phase)
0.6985 Remote Similarity NPD1348 Approved
0.6964 Remote Similarity NPD7038 Approved
0.6964 Remote Similarity NPD7039 Approved
0.6954 Remote Similarity NPD7153 Discontinued
0.695 Remote Similarity NPD9269 Phase 2
0.6933 Remote Similarity NPD6107 Approved
0.6929 Remote Similarity NPD9609 Approved
0.6929 Remote Similarity NPD9611 Approved
0.6929 Remote Similarity NPD9612 Approved
0.6918 Remote Similarity NPD3145 Approved
0.6918 Remote Similarity NPD3144 Approved
0.6908 Remote Similarity NPD4162 Approved
0.6903 Remote Similarity NPD3645 Discontinued
0.6901 Remote Similarity NPD1755 Approved
0.6875 Remote Similarity NPD858 Approved
0.6875 Remote Similarity NPD859 Approved
0.6875 Remote Similarity NPD7451 Discontinued
0.6866 Remote Similarity NPD9280 Clinical (unspecified phase)
0.6863 Remote Similarity NPD8166 Discontinued
0.6859 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6859 Remote Similarity NPD52 Approved
0.6859 Remote Similarity NPD6390 Discontinued
0.6859 Remote Similarity NPD7526 Approved
0.6835 Remote Similarity NPD824 Approved
0.6835 Remote Similarity NPD2218 Phase 2
0.6835 Remote Similarity NPD2217 Approved
0.6831 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6828 Remote Similarity NPD9494 Approved
0.6824 Remote Similarity NPD3936 Clinical (unspecified phase)
0.6824 Remote Similarity NPD2203 Discontinued
0.6818 Remote Similarity NPD1444 Approved
0.6818 Remote Similarity NPD1445 Approved
0.6815 Remote Similarity NPD9508 Approved
0.6806 Remote Similarity NPD1135 Approved
0.6806 Remote Similarity NPD1133 Approved
0.6806 Remote Similarity NPD1131 Approved
0.6806 Remote Similarity NPD1129 Approved
0.6806 Remote Similarity NPD1134 Approved
0.6795 Remote Similarity NPD1754 Clinical (unspecified phase)
0.6795 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6795 Remote Similarity NPD4739 Approved
0.6792 Remote Similarity NPD3684 Discontinued
0.6783 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6768 Remote Similarity NPD4666 Phase 3
0.676 Remote Similarity NPD7237 Clinical (unspecified phase)
0.6759 Remote Similarity NPD558 Phase 2
0.6757 Remote Similarity NPD5745 Approved
0.6755 Remote Similarity NPD1753 Discontinued
0.6753 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6753 Remote Similarity NPD4110 Phase 3
0.675 Remote Similarity NPD6386 Approved
0.675 Remote Similarity NPD6385 Approved
0.675 Remote Similarity NPD6677 Suspended
0.6733 Remote Similarity NPD3052 Approved
0.6733 Remote Similarity NPD3528 Clinical (unspecified phase)
0.6733 Remote Similarity NPD3054 Approved
0.6732 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6715 Remote Similarity NPD2229 Approved
0.6715 Remote Similarity NPD2234 Approved
0.6715 Remote Similarity NPD2228 Approved
0.6714 Remote Similarity NPD9545 Approved
0.671 Remote Similarity NPD5241 Discontinued
0.6707 Remote Similarity NPD6315 Phase 2
0.6707 Remote Similarity NPD5709 Phase 3
0.669 Remote Similarity NPD3847 Discontinued
0.6689 Remote Similarity NPD4619 Approved
0.6689 Remote Similarity NPD4621 Approved
0.6688 Remote Similarity NPD3688 Clinical (unspecified phase)
0.6688 Remote Similarity NPD3146 Approved
0.6688 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6667 Remote Similarity NPD3857 Clinical (unspecified phase)
0.6667 Remote Similarity NPD9268 Approved
0.6667 Remote Similarity NPD5202 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1792 Phase 2
0.6667 Remote Similarity NPD253 Approved
0.6667 Remote Similarity NPD309 Approved
0.6667 Remote Similarity NPD1791 Approved
0.6667 Remote Similarity NPD1793 Approved
0.6667 Remote Similarity NPD311 Approved
0.6667 Remote Similarity NPD7972 Discontinued
0.6667 Remote Similarity NPD1375 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