Natural Product: NPC95381

Natural Product ID:  NPC95381
Common Name:   Ethyl Caffeate
IUPAC Name:   ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Synonyms:   Ethyl 1-(3',4'-Dihydroxyphenyl)Propenate; Ethyl Caffeate
Molecular Formula:   C11H12O4
Standard InCHIKey:  WDKYDMULARNCIS-GQCTYLIASA-N
Standard InCHI:  InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
Canonical SMILES:  CCOC(=O)/C=C/c1ccc(c(c1)O)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO6523 Streptococcus pneumoniae Species Streptococcaceae Bacteria UNPD*
NPO13694 Rhodococcus erythropolis Species Nocardiaceae Bacteria UNPD*
NPO19819 Trichoderma viride Species Hypocreaceae Eukaryota UNPD*
NPO19691 Mycena fagetorum Species Tricholomataceae Eukaryota UNPD*
NPO5570 Notholirion hyacinthinum Species Liliaceae Eukaryota TCM_Taiwan*
NPO958 Tambja ceutae Species Polyceridae Eukaryota UNPD*
NPO33094 korean propolis Species NA NA PMID[24928402]
NPO23108 Pinus flexilis Species Pinaceae Eukaryota UNPD*
NPO2339 Turnera ulmifolia Species Passifloraceae Eukaryota UNPD*
NPO5570 Notholirion hyacinthinum Species Liliaceae Eukaryota HerDing*
NPO23286 Galium mollugo Species Rubiaceae Eukaryota UNPD*
NPO17612 Xanthium sibiricum Species Asteraceae Eukaryota Fruits PMID[26110443]
NPO24899 Chroogomphus helveticus Species Gomphidiaceae Eukaryota UNPD*
NPO22685 Astragalus bisulcatus Species Fabaceae Eukaryota UNPD*
NPO20096 Cirsium japonicum Species Asteraceae Eukaryota TM-MC*
NPO798 Chloranthus holostegius Species Chloranthaceae Eukaryota UNPD*
NPO5809 Xanthoparmelia tinctina Species Parmeliaceae Eukaryota UNPD*
NPO25129 Tricholoma acerbum Species Tricholomataceae Eukaryota UNPD*
NPO25190 Lonchocarpus atropurpureus Species Fabaceae Eukaryota UNPD*
NPO16850 Eucommia ulmoides Species Eucommiaceae Eukaryota TM-MC*
NPO24811 Cibotium barometz Species Cibotiaceae Eukaryota UNPD*
NPO9392 Elaeodendron alluaudianum Species Celastraceae Eukaryota UNPD*
NPO7161 Capparis angulata Species Capparaceae Eukaryota UNPD*
NPO518 Mercurialis leiocarpa Species Euphorbiaceae Eukaryota UNPD*
NPO9099 Carissa spinarum Species Apocynaceae Eukaryota UNPD*
NPO24753 Ballota limbata Species Lamiaceae Eukaryota UNPD*
NPO24321 Vicia amoena Species Fabaceae Eukaryota UNPD*
NPO28581 Aspergillus fumisynnematus Species Aspergillaceae Eukaryota UNPD*
NPO15117 Chromolaena odorata Species Asteraceae Eukaryota UNPD*
NPO22911 Enterococcus faecalis Species Enterococcaceae Bacteria UNPD*
NPO24190 Uncaria sterrophylla Species Rubiaceae Eukaryota UNPD*
NPO23365 Drummondita hassellii Species Rutaceae Eukaryota UNPD*
NPO23144 Brachyglottis bidwillii Species Asteraceae Eukaryota UNPD*
NPO5565 Harpagophytum procumbens Species Pedaliaceae Eukaryota TM-MC*
NPO2148 Thelocactus bicolor Species Cactaceae Eukaryota UNPD*
NPO7640 Klaseopsis chinensis Species Asteraceae Eukaryota UNPD*
NPO1977 Arum montanum Species Araceae Eukaryota UNPD*
NPO4411 Plantago ovata Species Plantaginaceae Eukaryota UNPD*
NPO6951 Dictyota spinulosa Species Dictyotaceae Eukaryota UNPD*
NPO24491 Flindersia xanthoxyla Species Rutaceae Eukaryota UNPD*
NPO3023 Achillea pratensis Species Asteraceae Eukaryota UNPD*
NPO15462 Angelica sinensis Species Apiaceae Eukaryota UNPD*
NPO24687 Sabadilla officinalis NA NA NA UNPD*
NPO5518 Thuja dolabrata Species Cupressaceae Eukaryota UNPD*
NPO7093 Oncorhynchus keta Species Salmonidae Eukaryota UNPD*
NPO249 Dysosma pleianthum Species Berberidaceae Eukaryota UNPD*
NPO12796 Periploca sepium Species Apocynaceae Eukaryota TM-MC*
NPO10450 Clerodendrum infortunatum Species Lamiaceae Eukaryota UNPD*
NPO24558 Calea lantanoides Species Asteraceae Eukaryota UNPD*
NPO1659 Primula denticulata Species Primulaceae Eukaryota UNPD*
NPO17039 Ipomoea nil Species Convolvulaceae Eukaryota TM-MC*
NPO24020 Raputia praetermissa NA NA NA UNPD*
NPO3913 Alcea nudiflora Species Malvaceae Eukaryota UNPD*
NPO12128 Ipomoea purpurea Species Convolvulaceae Eukaryota TM-MC*
NPO25065 Gardenia imperialis Species Rubiaceae Eukaryota UNPD*
NPO1244 Trimusculus conica Species Trimusculidae Eukaryota UNPD*
NPO24476 Phellodendron amurense Species Rutaceae Eukaryota TM-MC*
NPO4125 Corydalis crystallina Species Papaveraceae Eukaryota UNPD*
NPO23538 Ephedra distachya Species Ephedraceae Eukaryota UNPD*
NPO22242 Phellodendron chinense Species Rutaceae Eukaryota TM-MC*
NPO4847 Lasianthus wallichii Species Rubiaceae Eukaryota UNPD*
NPO4773 Pteromys volans Species Sciuridae Eukaryota UNPD*
NPO26538 Phellodendron chinese Species Rutaceae Eukaryota TM-MC*
NPO24405 Farlowia mollis Species Dumontiaceae Eukaryota UNPD*
NPO24112 Pisaster giganteus Species Asteriidae Eukaryota UNPD*
NPO14304 Physalis alkekengi Species Solanaceae Eukaryota TM-MC*
NPO25266 Baccharoides lasiopus Species Asteraceae Eukaryota UNPD*
NPO586 Lomandra hastilis Species Asparagaceae Eukaryota UNPD*
NPO4204 Ochradenus baccatus Species Resedaceae Eukaryota UNPD*
NPO17874 Mus striatus Species Muridae Eukaryota UNPD*
NPO1596 Taraxacum borealisinense Species Asteraceae Eukaryota TM-MC*
NPO20454 Bidens pilosa Species Asteraceae Eukaryota UNPD*
NPO6345 Podocarpus sellowii Species Podocarpaceae Eukaryota UNPD*
NPO24522 Sepia officinalis Species Sepiidae Eukaryota UNPD*
NPO23327 Taraxacum coreanum Species Asteraceae Eukaryota TM-MC*
NPO6421 Neolitsea sericea Species Lauraceae Eukaryota UNPD*
NPO24935 Coronilla cretica Species Fabaceae Eukaryota UNPD*
NPO16714 Campanula pendula Species Campanulaceae Eukaryota UNPD*
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota TM-MC*
NPO24657 Bothriocline ripensis Species Asteraceae Eukaryota UNPD*
NPO23656 Typha latifolia Species Typhaceae Eukaryota UNPD*
NPO15088 Cortex periplocae radicis NA NA NA TCMSP*
NPO26622 Taraxacum officinale Species Asteraceae Eukaryota TM-MC*
NPO4050 Boronia lanceolata Species Rutaceae Eukaryota UNPD*
NPO24771 Boenninghausenia albiflora Species Rutaceae Eukaryota UNPD*
NPO29688 Coptidis rhizoma NA NA NA TCMSP*
NPO13668 Taraxacum platycarpum Species Asteraceae Eukaryota TM-MC*
NPO3456 Eucalyptus campanulata Species Myrtaceae Eukaryota UNPD*
NPO24718 Streptomyces parvulus Species Streptomycetaceae Bacteria UNPD*
NPO22704 Solanum melongena l Species Solanaceae Eukaryota TCMSP*
NPO523 Tussilago farfara Species Asteraceae Eukaryota TM-MC*
NPO23853 Senegalia mellifera Species Fabaceae Eukaryota UNPD*
NPO27244 Dysosma pleiantha Species Berberidaceae Eukaryota UNPD*
NPO29666 Plantaginis herba NA NA NA TCMSP*
NPO6452 Taraxacum obovatum Species Asteraceae Eukaryota TCMID*
NPO23440 Aconitum napellus Species Ranunculaceae Eukaryota UNPD*
NPO25150 Haliclona cribricutis Species Chalinidae Eukaryota UNPD*
NPO29593 Prunellae spica NA NA NA TCMSP*
NPO5570 Notholirion hyacinthinum Species Liliaceae Eukaryota TCMID*
NPO25225 Radianthus kuekenthali NA NA NA UNPD*
NPO23924 Psilotum nudum Species Psilotaceae Eukaryota UNPD*
NPO1814 Euphorbia cattimandoo Species Euphorbiaceae Eukaryota UNPD*
NPO11443 Bistorta amplexicaulis Species Polygonaceae Eukaryota Journal of Medicinal Plants Research,2011,5(9): 1685-1691
NPO26785 Taraxacum mongolicum Species Asteraceae Eukaryota TCMID*
NPO27772 Flos inulae Species Lycaenidae Eukaryota TCMID*
NPO21796 Lepidium graminifolium Species Brassicaceae Eukaryota UNPD*
NPO24968 Delphinus globiceps Species Delphinidae Eukaryota UNPD*
NPO24588 Phellinus igniarius Species Hymenochaetaceae Eukaryota UNPD*
NPO13050 Solanum campaniforme Species Solanaceae Eukaryota Leaves PMID[21962208]
NPO21245 Microtoena prainiana Species Lamiaceae Eukaryota TCMID*
NPO25104 Grindelia scorzonerifolia Species Asteraceae Eukaryota UNPD*
NPO15684 Bipolaris maydis Species Pleosporaceae Eukaryota UNPD*
NPO23749 Achillea nana Species Asteraceae Eukaryota UNPD*
NPO20454 Bidens pilosa Species Asteraceae Eukaryota PMID[16041399]
NPO18655 Clerodendranthus spicatus Species Lamiaceae Eukaryota TCMID*
NPO7377 Hemiphragma heterophyllum Species Plantaginaceae Eukaryota UNPD*
NPO4350 Chlorella pyrenoidosa Species Chlorellaceae Eukaryota UNPD*
NPO3528 Cinnamomum pedunculatum Species Lauraceae Eukaryota UNPD*
NPO21245 Microtoena prainiana Species Lamiaceae Eukaryota HerDing*
NPO25154 Vinum NA NA NA TCMID*
NPO241 Teucrium cossonii Species Lamiaceae Eukaryota UNPD*
NPO6107 Acacia lemmoni Species Fabaceae Eukaryota UNPD*
NPO5739 Rubus foliolosus Species Rosaceae Eukaryota UNPD*
NPO31317 Vinum NA NA NA HerDing*
NPO6722 Anaphalis margaritacea Species Asteraceae Eukaryota UNPD*
NPO14582 Spinacia oleracea Species Chenopodiaceae Eukaryota UNPD*
NPO7066 Gomesa radicans Species Orchidaceae Eukaryota UNPD*
NPO22025 Drosera indica Species Droseraceae Eukaryota UNPD*
NPO4016 Ligularia fischeri Species Asteraceae Eukaryota PMID[24892518]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT12 Individual Protein Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 IC50 > 100000 nM 7473544
NPT183 Individual Protein Arachidonate 5-lipoxygenase Rattus norvegicus IC50 = 1150 nM 10.1016/0960-894X(94)00449-P
NPT319 Cell Line B16 Mus musculus IC50 = 1.75 ug/ml 11354370
NPT393 Cell Line HCT-116 Homo sapiens IC50 = 1.99 ug/ml 11354370
NPT762 Cell Line A-431 Homo sapiens IC50 = 1.81 ug/ml 11354370
NPT12 Individual Protein Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 IC50 = 100000 nM 11831895
NPT1306 Cell Line WISH Homo sapiens Inhibition = 50 % 14684314
NPT113 Cell Line RAW264.7 Mus musculus EC50 = 121700 nM 18667320
NPT113 Cell Line RAW264.7 Mus musculus EC50 = 3183 nM 18667320
NPT113 Cell Line RAW264.7 Mus musculus Ratio EC50 = 38.23 18667320
NPT2 Others Unspecified Activity = 0.877 19058883
NPT35 Others n.a. Activity = 2.558 19058883
NPT23 Individual Protein Integrase Human immunodeficiency virus 1 IC50 > 100000 nM 18952420
NPT32 Organism Mus musculus Mus musculus Inhibition = 58.1 % 19628311
NPT65 Cell Line HepG2 Homo sapiens GI50 = 17210 nM 19476336
NPT165 Cell Line HeLa Homo sapiens IC50 = 1960 nM 22954735
NPT2 Others Unspecified IC50 = 4160 nM 22954735
NPT2410 Cell Line NCI-H1299 Homo sapiens IC50 = 4930 nM 22954735
NPT2 Others Unspecified IC50 = 5250 nM 22954735
NPT390 Cell Line LOX IMVI Homo sapiens IC50 = 6210 nM 22954735
NPT81 Cell Line A549 Homo sapiens IC50 = 7220 nM 22954735
NPT1668 Cell Line NCI-H157 Homo sapiens IC50 = 7620 nM 22954735
NPT387 Cell Line M14 Homo sapiens IC50 = 9820 nM 22954735
NPT2 Others Unspecified IC50 = 11200 nM 22954735
NPT379 Cell Line HOP-62 Homo sapiens IC50 = 12500 nM 22954735
NPT397 Cell Line NCI-H460 Homo sapiens IC50 = 13100 nM 22954735
NPT1307 Cell Line Calu-1 Homo sapiens IC50 = 17200 nM 22954735
NPT1669 Cell Line NCI-H1792 Homo sapiens IC50 = 18400 nM 22954735
NPT2 Others Unspecified IC50 > 50000 nM 22954735
NPT2 Others Unspecified IC50 = 48980 nM 10.1007/s00044-011-9713-2
NPT2 Others Unspecified IC50 = 22600 nM 23357310
NPT1 Others Radical scavenging activity IC50 = 26600 nM 23357310
NPT2 Others Unspecified Inhibition = 91.8 % 23682762
NPT2 Others Unspecified IC50 = 246000 nM 23682762
NPT1 Others Radical scavenging activity IC50 = 13300 nM 24080105
NPT858 Cell Line LNCaP Homo sapiens IC50 > 100000 nM 24080105
NPT20 Organism Candida albicans Candida albicans MIC50 = 256 ug/ml 24582984
NPT20 Organism Candida albicans Candida albicans MIC50 = 128 ug/ml 24582984
NPT1592 Individual Protein Dipeptidyl peptidase IV Homo sapiens IC50 = 87720 nM 10.1039/C0MD00245C
NPT2 Others Unspecified Ratio IC50 = 6.3 24928402
NPT2 Others Unspecified Ratio IC50 = 10.61 24928402
NPT1 Others Radical scavenging activity EC50 = 0.18 ug/ml 25025240
NPT2 Others Unspecified EC50 = 0.19 ug/ml 25025240
NPT2609 Cell Line BeWo Homo sapiens IC50 = 6200 nM 25160837
NPT2245 Cell Line SiHa Homo sapiens IC50 = 34090 nM 25160837
NPT165 Cell Line HeLa Homo sapiens IC50 = 23270 nM 25160837
NPT2 Others Unspecified IC50 = 8940 nM 25160837
NPT2 Others Unspecified IC50 > 100000 nM 25160837
NPT65 Cell Line HepG2 Homo sapiens IC50 = 63950 nM 25160837
NPT77 Individual Protein Transthyretin Homo sapiens Inhibition < 20 % 25314129
NPT77 Individual Protein Transthyretin Homo sapiens EC50 = 23000 nM 25314129
NPT2 Others Unspecified Activity = 146.9 % 10.1039/C4MD00022F
NPT2 Others Unspecified Activity = 134.8 % 10.1039/C4MD00022F
NPT2 Others Unspecified Activity = 88.4 % 10.1039/C4MD00022F
NPT2 Others Unspecified Activity = 80.4 % 10.1039/C4MD00022F
NPT2 Others Unspecified EC50 = 11600 nM 10.1039/C4MD00022F
NPT2 Others Unspecified IC50 = 2500 nM 26110443
NPT3119 Organism Human coxsackievirus B3 Human coxsackievirus B3 IC50 > 35000 nM 26110443
NPT616 Cell Line MDCK Canis lupus familiaris TC50 = 19.3 nM 26110443
NPT2 Others Unspecified IC50 = 3700 nM 26110443

  Similar Natural Products 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 NPC95381 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
0.9906 High Similarity NPC261453
0.9906 High Similarity NPC328593
0.9906 High Similarity NPC33749
0.9813 High Similarity NPC474967
0.9813 High Similarity NPC233669
0.981 High Similarity NPC226250
0.9722 High Similarity NPC281277
0.972 High Similarity NPC217472
0.9633 High Similarity NPC65791
0.9545 High Similarity NPC309434
0.9545 High Similarity NPC203124
0.9375 High Similarity NPC202474
0.9369 High Similarity NPC275519
0.9352 High Similarity NPC131530
0.9333 High Similarity NPC294902
0.9333 High Similarity NPC1786
0.9333 High Similarity NPC1075
0.9292 High Similarity NPC470849
0.9292 High Similarity NPC470848
0.9292 High Similarity NPC204466
0.9286 High Similarity NPC141791
0.9286 High Similarity NPC263386
0.9211 High Similarity NPC70752
0.9196 High Similarity NPC164706
0.9196 High Similarity NPC137537
0.9196 High Similarity NPC272471
0.9196 High Similarity NPC107588
0.9196 High Similarity NPC70744
0.9115 High Similarity NPC241634
0.9091 High Similarity NPC264558
0.9048 High Similarity NPC304638
0.9043 High Similarity NPC147654
0.9035 High Similarity NPC2058
0.8974 High Similarity NPC60517
0.8974 High Similarity NPC20443
0.8974 High Similarity NPC146886
0.8974 High Similarity NPC246704
0.8972 High Similarity NPC19149
0.8962 High Similarity NPC79672
0.8962 High Similarity NPC52087
0.8952 High Similarity NPC94343
0.8898 High Similarity NPC289459
0.8889 High Similarity NPC224208
0.8889 High Similarity NPC474275
0.8857 High Similarity NPC253746
0.8839 High Similarity NPC294941
0.8824 High Similarity NPC213552
0.8824 High Similarity NPC147192
0.8824 High Similarity NPC118584
0.8824 High Similarity NPC120225
0.8783 High Similarity NPC37858
0.8772 High Similarity NPC175799
0.8772 High Similarity NPC610
0.8772 High Similarity NPC200988
0.8772 High Similarity NPC39793
0.8772 High Similarity NPC145023
0.8762 High Similarity NPC171843
0.875 High Similarity NPC148969
0.8739 High Similarity NPC132921
0.8739 High Similarity NPC67951
0.8704 High Similarity NPC127676
0.8696 High Similarity NPC124916
0.8696 High Similarity NPC86198
0.8678 High Similarity NPC110313
0.8678 High Similarity NPC109275
0.8667 High Similarity NPC168653
0.8667 High Similarity NPC475695
0.8667 High Similarity NPC251407
0.8655 High Similarity NPC288945
0.8621 High Similarity NPC470214
0.8621 High Similarity NPC109371
0.8621 High Similarity NPC470215
0.8621 High Similarity NPC70084
0.8607 High Similarity NPC83062
0.8607 High Similarity NPC226855
0.8607 High Similarity NPC30174
0.8607 High Similarity NPC48315
0.8595 High Similarity NPC476873
0.8585 High Similarity NPC131587
0.8583 High Similarity NPC58279
0.8583 High Similarity NPC197832
0.8583 High Similarity NPC300326
0.8571 High Similarity NPC306100
0.8571 High Similarity NPC285345
0.8571 High Similarity NPC212541
0.8545 High Similarity NPC260952
0.8525 High Similarity NPC232880
0.85 High Similarity NPC469568
0.8482 Intermediate Similarity NPC222084
0.8482 Intermediate Similarity NPC183700
0.8476 Intermediate Similarity NPC257182
0.8476 Intermediate Similarity NPC107522
0.8475 Intermediate Similarity NPC224814
0.8475 Intermediate Similarity NPC14007
0.8475 Intermediate Similarity NPC189844
0.8475 Intermediate Similarity NPC60962
0.8475 Intermediate Similarity NPC109083
0.8475 Intermediate Similarity NPC269843
0.8468 Intermediate Similarity NPC206341
0.8455 Intermediate Similarity NPC477294
0.8455 Intermediate Similarity NPC229784
0.8455 Intermediate Similarity NPC477293
0.8448 Intermediate Similarity NPC278652
0.8443 Intermediate Similarity NPC158654
0.843 Intermediate Similarity NPC280767
0.8426 Intermediate Similarity NPC110764
0.8407 Intermediate Similarity NPC139617
0.8407 Intermediate Similarity NPC297657
0.8407 Intermediate Similarity NPC139946
0.8407 Intermediate Similarity NPC78918
0.8403 Intermediate Similarity NPC194416
0.8403 Intermediate Similarity NPC177291
0.84 Intermediate Similarity NPC473285
0.8393 Intermediate Similarity NPC36108
0.8393 Intermediate Similarity NPC233731
0.8393 Intermediate Similarity NPC246358
0.8393 Intermediate Similarity NPC7097
0.8387 Intermediate Similarity NPC217052
0.8387 Intermediate Similarity NPC329344
0.8387 Intermediate Similarity NPC32626
0.8387 Intermediate Similarity NPC237506
0.8381 Intermediate Similarity NPC32977
0.8381 Intermediate Similarity NPC81010
0.8376 Intermediate Similarity NPC277460
0.8376 Intermediate Similarity NPC212743
0.8374 Intermediate Similarity NPC478215
0.8364 Intermediate Similarity NPC288760
0.8349 Intermediate Similarity NPC477802
0.8349 Intermediate Similarity NPC477801
0.8348 Intermediate Similarity NPC41851
0.8333 Intermediate Similarity NPC51698
0.8333 Intermediate Similarity NPC286573
0.8333 Intermediate Similarity NPC223393
0.8333 Intermediate Similarity NPC475468
0.8333 Intermediate Similarity NPC155209
0.8333 Intermediate Similarity NPC168799
0.8333 Intermediate Similarity NPC254398
0.832 Intermediate Similarity NPC318799
0.832 Intermediate Similarity NPC198388
0.832 Intermediate Similarity NPC219677
0.8319 Intermediate Similarity NPC158949
0.8318 Intermediate Similarity NPC109955
0.8306 Intermediate Similarity NPC477300
0.8305 Intermediate Similarity NPC57501
0.8279 Intermediate Similarity NPC271985
0.8279 Intermediate Similarity NPC27352
0.8273 Intermediate Similarity NPC2518
0.8273 Intermediate Similarity NPC12278
0.8268 Intermediate Similarity NPC135127
0.8268 Intermediate Similarity NPC471110
0.8268 Intermediate Similarity NPC471883
0.8268 Intermediate Similarity NPC106406
0.8264 Intermediate Similarity NPC160900
0.8264 Intermediate Similarity NPC18984
0.8264 Intermediate Similarity NPC229084
0.8264 Intermediate Similarity NPC106659
0.8264 Intermediate Similarity NPC238810
0.8254 Intermediate Similarity NPC473924
0.8254 Intermediate Similarity NPC25581
0.8254 Intermediate Similarity NPC5419
0.8254 Intermediate Similarity NPC61
0.8254 Intermediate Similarity NPC18074
0.825 Intermediate Similarity NPC472271
0.825 Intermediate Similarity NPC322332
0.825 Intermediate Similarity NPC310373
0.8246 Intermediate Similarity NPC257124
0.8246 Intermediate Similarity NPC156840
0.8246 Intermediate Similarity NPC173746
0.8246 Intermediate Similarity NPC8547
0.824 Intermediate Similarity NPC285361
0.823 Intermediate Similarity NPC471954
0.823 Intermediate Similarity NPC75272
0.8226 Intermediate Similarity NPC46192
0.822 Intermediate Similarity NPC63126
0.8189 Intermediate Similarity NPC1321
0.8189 Intermediate Similarity NPC304929
0.8189 Intermediate Similarity NPC156124
0.8182 Intermediate Similarity NPC196479
0.8182 Intermediate Similarity NPC327070
0.8182 Intermediate Similarity NPC179686
0.8182 Intermediate Similarity NPC114298
0.8167 Intermediate Similarity NPC307253
0.816 Intermediate Similarity NPC94810
0.816 Intermediate Similarity NPC64111
0.816 Intermediate Similarity NPC208536
0.8158 Intermediate Similarity NPC179309
0.8151 Intermediate Similarity NPC477803
0.814 Intermediate Similarity NPC471872
0.814 Intermediate Similarity NPC157554
0.814 Intermediate Similarity NPC120852
0.814 Intermediate Similarity NPC476699
0.814 Intermediate Similarity NPC90431
0.814 Intermediate Similarity NPC154485
0.8136 Intermediate Similarity NPC212643
0.8136 Intermediate Similarity NPC199209
0.8136 Intermediate Similarity NPC280001
0.8136 Intermediate Similarity NPC122117
0.8131 Intermediate Similarity NPC286006
0.813 Intermediate Similarity NPC87113
0.8125 Intermediate Similarity NPC474895

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC95381 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
0.8264 Intermediate Similarity NPD4379 Clinical (unspecified phase)
0.8246 Intermediate Similarity NPD228 Approved
0.8214 Intermediate Similarity NPD1358 Approved
0.8189 Intermediate Similarity NPD230 Phase 1
0.8015 Intermediate Similarity NPD7266 Discontinued
0.8 Intermediate Similarity NPD9494 Approved
0.7965 Intermediate Similarity NPD3134 Approved
0.7917 Intermediate Similarity NPD9545 Approved
0.7913 Intermediate Similarity NPD3021 Approved
0.7913 Intermediate Similarity NPD3022 Approved
0.7836 Intermediate Similarity NPD8166 Discontinued
0.7692 Intermediate Similarity NPD825 Approved
0.7692 Intermediate Similarity NPD826 Approved
0.7686 Intermediate Similarity NPD5536 Phase 2
0.7647 Intermediate Similarity NPD6190 Approved
0.7634 Intermediate Similarity NPD555 Phase 2
0.76 Intermediate Similarity NPD9269 Phase 2
0.7581 Intermediate Similarity NPD3496 Discontinued
0.7561 Intermediate Similarity NPD1357 Approved
0.7524 Intermediate Similarity NPD111 Approved
0.75 Intermediate Similarity NPD4626 Approved
0.75 Intermediate Similarity NPD258 Approved
0.75 Intermediate Similarity NPD257 Approved
0.7481 Intermediate Similarity NPD259 Phase 1
0.7459 Intermediate Similarity NPD9493 Approved
0.7424 Intermediate Similarity NPD4060 Phase 1
0.7419 Intermediate Similarity NPD5691 Approved
0.7417 Intermediate Similarity NPD9379 Approved
0.7417 Intermediate Similarity NPD9377 Approved
0.7395 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7394 Intermediate Similarity NPD3455 Phase 2
0.7368 Intermediate Similarity NPD447 Suspended
0.7328 Intermediate Similarity NPD3027 Phase 3
0.7324 Intermediate Similarity NPD1653 Approved
0.7308 Intermediate Similarity NPD9569 Approved
0.7288 Intermediate Similarity NPD9265 Clinical (unspecified phase)
0.728 Intermediate Similarity NPD9268 Approved
0.7244 Intermediate Similarity NPD422 Phase 1
0.7232 Intermediate Similarity NPD2933 Approved
0.7232 Intermediate Similarity NPD1432 Clinical (unspecified phase)
0.7232 Intermediate Similarity NPD2934 Approved
0.7232 Intermediate Similarity NPD9296 Approved
0.7227 Intermediate Similarity NPD2684 Approved
0.7222 Intermediate Similarity NPD9384 Approved
0.7222 Intermediate Similarity NPD1778 Approved
0.7222 Intermediate Similarity NPD9381 Approved
0.7217 Intermediate Similarity NPD1242 Phase 1
0.7213 Intermediate Similarity NPD5283 Phase 1
0.7168 Intermediate Similarity NPD2859 Approved
0.7168 Intermediate Similarity NPD2860 Approved
0.7168 Intermediate Similarity NPD844 Approved
0.7164 Intermediate Similarity NPD1613 Approved
0.7164 Intermediate Similarity NPD1612 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD290 Approved
0.7132 Intermediate Similarity NPD9622 Approved
0.7131 Intermediate Similarity NPD7843 Approved
0.713 Intermediate Similarity NPD3020 Approved
0.7121 Intermediate Similarity NPD1529 Clinical (unspecified phase)
0.7119 Intermediate Similarity NPD9697 Approved
0.7111 Intermediate Similarity NPD274 Approved
0.7111 Intermediate Similarity NPD275 Approved
0.7105 Intermediate Similarity NPD288 Approved
0.7097 Intermediate Similarity NPD7157 Approved
0.7073 Intermediate Similarity NPD1241 Discontinued
0.7069 Intermediate Similarity NPD289 Clinical (unspecified phase)
0.7068 Intermediate Similarity NPD9537 Phase 1
0.7068 Intermediate Similarity NPD7095 Approved
0.7068 Intermediate Similarity NPD9536 Phase 1
0.7059 Intermediate Similarity NPD968 Approved
0.7054 Intermediate Similarity NPD9717 Approved
0.7049 Intermediate Similarity NPD969 Suspended
0.7045 Intermediate Similarity NPD5736 Approved
0.7045 Intermediate Similarity NPD1530 Clinical (unspecified phase)
0.7042 Intermediate Similarity NPD6143 Clinical (unspecified phase)
0.704 Intermediate Similarity NPD694 Clinical (unspecified phase)
0.7037 Intermediate Similarity NPD943 Approved
0.7029 Intermediate Similarity NPD2935 Discontinued
0.7029 Intermediate Similarity NPD9570 Approved
0.7015 Intermediate Similarity NPD3764 Approved
0.7015 Intermediate Similarity NPD3145 Approved
0.7015 Intermediate Similarity NPD3144 Approved
0.7009 Intermediate Similarity NPD291 Approved
0.6992 Remote Similarity NPD5535 Approved
0.6977 Remote Similarity NPD1535 Discovery
0.6977 Remote Similarity NPD3705 Approved
0.697 Remote Similarity NPD9621 Approved
0.697 Remote Similarity NPD9619 Approved
0.697 Remote Similarity NPD9620 Approved
0.6963 Remote Similarity NPD2674 Phase 3
0.695 Remote Similarity NPD4628 Phase 3
0.695 Remote Similarity NPD4109 Clinical (unspecified phase)
0.695 Remote Similarity NPD4110 Phase 3
0.6947 Remote Similarity NPD9634 Clinical (unspecified phase)
0.6947 Remote Similarity NPD1283 Approved
0.6942 Remote Similarity NPD74 Approved
0.6942 Remote Similarity NPD9266 Approved
0.6934 Remote Similarity NPD6653 Approved
0.6929 Remote Similarity NPD1894 Discontinued
0.6923 Remote Similarity NPD1481 Phase 2
0.6912 Remote Similarity NPD3619 Clinical (unspecified phase)
0.6912 Remote Similarity NPD3620 Phase 2
0.6912 Remote Similarity NPD1558 Phase 1
0.6909 Remote Similarity NPD1282 Approved
0.6899 Remote Similarity NPD3847 Discontinued
0.6894 Remote Similarity NPD987 Approved
0.6894 Remote Similarity NPD1203 Approved
0.6889 Remote Similarity NPD411 Approved
0.6889 Remote Similarity NPD6798 Discontinued
0.688 Remote Similarity NPD690 Clinical (unspecified phase)
0.6875 Remote Similarity NPD5585 Approved
0.6867 Remote Similarity NPD4868 Clinical (unspecified phase)
0.6864 Remote Similarity NPD940 Approved
0.6864 Remote Similarity NPD846 Approved
0.6861 Remote Similarity NPD6355 Discontinued
0.6861 Remote Similarity NPD4340 Discontinued
0.686 Remote Similarity NPD9264 Approved
0.686 Remote Similarity NPD9263 Approved
0.686 Remote Similarity NPD9267 Approved
0.6855 Remote Similarity NPD821 Approved
0.6838 Remote Similarity NPD4062 Phase 3
0.6838 Remote Similarity NPD6663 Approved
0.6838 Remote Similarity NPD6233 Phase 2
0.6838 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6835 Remote Similarity NPD651 Clinical (unspecified phase)
0.6825 Remote Similarity NPD6671 Approved
0.6825 Remote Similarity NPD255 Approved
0.6825 Remote Similarity NPD4198 Discontinued
0.6825 Remote Similarity NPD256 Approved
0.6809 Remote Similarity NPD970 Clinical (unspecified phase)
0.6806 Remote Similarity NPD1511 Approved
0.6803 Remote Similarity NPD3111 Phase 1
0.6794 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6794 Remote Similarity NPD1608 Approved
0.6788 Remote Similarity NPD4140 Approved
0.6786 Remote Similarity NPD689 Discontinued
0.6779 Remote Similarity NPD1934 Approved
0.6767 Remote Similarity NPD3055 Approved
0.6767 Remote Similarity NPD3053 Approved
0.6765 Remote Similarity NPD598 Approved
0.6765 Remote Similarity NPD597 Approved
0.6765 Remote Similarity NPD601 Approved
0.6755 Remote Similarity NPD3882 Suspended
0.6752 Remote Similarity NPD9495 Approved
0.6742 Remote Similarity NPD2983 Phase 2
0.6742 Remote Similarity NPD3600 Clinical (unspecified phase)
0.6742 Remote Similarity NPD2982 Phase 2
0.6738 Remote Similarity NPD2029 Clinical (unspecified phase)
0.6735 Remote Similarity NPD3686 Approved
0.6735 Remote Similarity NPD3687 Approved
0.6733 Remote Similarity NPD1006 Clinical (unspecified phase)
0.6733 Remote Similarity NPD2393 Clinical (unspecified phase)
0.6724 Remote Similarity NPD1809 Phase 2
0.6718 Remote Similarity NPD1281 Approved
0.6718 Remote Similarity NPD3092 Approved
0.6716 Remote Similarity NPD6584 Phase 3
0.6716 Remote Similarity NPD5647 Approved
0.6715 Remote Similarity NPD1132 Approved
0.6715 Remote Similarity NPD1130 Approved
0.6715 Remote Similarity NPD1136 Approved
0.6712 Remote Similarity NPD1512 Approved
0.6696 Remote Similarity NPD845 Approved
0.6696 Remote Similarity NPD9094 Approved
0.6695 Remote Similarity NPD1238 Approved
0.6692 Remote Similarity NPD5310 Approved
0.6692 Remote Similarity NPD5311 Approved
0.6692 Remote Similarity NPD3225 Approved
0.6691 Remote Similarity NPD2653 Approved
0.669 Remote Similarity NPD4357 Discontinued
0.6689 Remote Similarity NPD824 Approved
0.6667 Remote Similarity NPD2981 Phase 2
0.6667 Remote Similarity NPD3062 Approved
0.6667 Remote Similarity NPD9365 Approved
0.6667 Remote Similarity NPD3059 Approved
0.6667 Remote Similarity NPD3091 Approved
0.6667 Remote Similarity NPD6647 Phase 2
0.6667 Remote Similarity NPD9500 Approved
0.6667 Remote Similarity NPD3061 Approved
0.6667 Remote Similarity NPD1548 Phase 1
0.6667 Remote Similarity NPD1551 Phase 2
0.6643 Remote Similarity NPD7421 Clinical (unspecified phase)
0.6643 Remote Similarity NPD1652 Phase 2
0.6642 Remote Similarity NPD1048 Approved
0.6642 Remote Similarity NPD1164 Approved
0.6642 Remote Similarity NPD2797 Approved
0.6642 Remote Similarity NPD6859 Clinical (unspecified phase)
0.6642 Remote Similarity NPD3094 Phase 2
0.6641 Remote Similarity NPD405 Clinical (unspecified phase)
0.6641 Remote Similarity NPD9568 Approved
0.6639 Remote Similarity NPD1445 Approved
0.6639 Remote Similarity NPD1444 Approved
0.6637 Remote Similarity NPD9295 Approved
0.6623 Remote Similarity NPD2801 Approved
0.662 Remote Similarity NPD5762 Approved
0.662 Remote Similarity NPD5763 Approved
0.6619 Remote Similarity NPD1933 Approved
0.6619 Remote Similarity NPD1899 Clinical (unspecified phase)
0.6617 Remote Similarity NPD4359 Approved
0.6614 Remote Similarity NPD9281 Approved
0.6614 Remote Similarity NPD9614 Approved
0.6614 Remote Similarity NPD9618 Approved

Structure

External Identifiers

PubChem CID   5317238
ChEMBL   CHEMBL17347
ZINC  

Physicochemical Properties

Molecular Weight:  208.07
ALogP:  -0.2979
MLogP:  2.23
XLogP:  1.885
# Rotatable Bonds:  7
Polar Surface Area:  66.76
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  1
# Heavy Atoms:  15

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Biological Activities  
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