Natural Product: NPC321561

Natural Product ID:  NPC321561
Common Name:   Methyldopa
IUPAC Name:   (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid
Synonyms:   Aldomet; Alpha-Methyldopa; Dopamet; Lederdopa; Medomet; Metalpha 250; Metalpha 500; Methyldopa; Methyldopa (levorotatory); MK-351
Molecular Formula:   C10H13NO4
Standard InCHIKey:  CJCSPKMFHVPWAR-JTQLQIEISA-N
Standard InCHI:  InChI=1S/C10H13NO4/c1-10(11,9(14)15)5-6-2-3-7(12)8(13)4-6/h2-4,12-13H,5,11H2,1H3,(H,14,15)/t10-/m0/s1
Canonical SMILES:  OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C
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
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[19212411]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT32 Organism Mus musculus Mus musculus LD50 = 1889 mg/kg 7452683
NPT1016 Organism Canis familiaris Canis lupus familiaris Activity = 54.2 % 6737413
NPT2 Others Unspecified Inhibition = 8 % 6772787
NPT613 Individual Protein Solute carrier family 22 member 1 Homo sapiens Inhibition = -7.2 % 18788725
NPT605 Organism Homo sapiens Homo sapiens Activity = 0.41 % 20022146
NPT45 Individual Protein Ubiquitin carboxyl-terminal hydrolase 2 Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 3548.1 nM PubChem BioAssay data set
NPT2741 Individual Protein Pyruvate kinase Leishmania mexicana Potency = 794.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 44668.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 12589.3 nM PubChem BioAssay data set
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 2238.7 nM PubChem BioAssay data set
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 23280.9 nM PubChem BioAssay data set
NPT248 Individual Protein Estrogen receptor beta Homo sapiens IC50 > 50000 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 501.2 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 794.3 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 7079.5 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 11220.2 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT794 Individual Protein Endonuclease 4 Escherichia coli K-12 Potency = 31622.8 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 35481.3 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 17782.8 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 5623.4 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 19952.6 nM PubChem BioAssay data set
NPT3 Individual Protein Thioredoxin glutathione reductase Schistosoma mansoni Potency = 22387.2 nM PubChem BioAssay data set
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 84921.4 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 79432.8 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 12589.3 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 26121.6 nM PubChem BioAssay data set
NPT792 Individual Protein Arachidonate 15-lipoxygenase Homo sapiens Potency = 1258.9 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 5623.4 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 16481.6 nM PubChem BioAssay data set
NPT197 Protein-Protein Interaction Menin/Histone-lysine N-methyltransferase MLL Homo sapiens Potency = 25118.9 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 14091.9 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 17740.7 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 11193.6 nM PubChem BioAssay data set
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis Potency = 31622.8 nM PubChem BioAssay data set
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Potency = 79432.8 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 3548.1 nM PubChem BioAssay data set
NPT53 Individual Protein 4'-phosphopantetheinyl transferase ffp Bacillus subtilis Potency = 20969.6 nM PubChem BioAssay data set
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 17782.8 nM PubChem BioAssay data set
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT149 Individual Protein Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens Potency = 125.9 nM PubChem BioAssay data set
NPT60 Individual Protein Lysosomal alpha-glucosidase Homo sapiens Potency = 3548.1 nM PubChem BioAssay data set
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 17782.8 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 1122 nM PubChem BioAssay data set
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 1412.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 15848.9 nM PubChem BioAssay data set
NPT59 Individual Protein DNA polymerase beta Homo sapiens Potency = 1412.5 nM PubChem BioAssay data set
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 37933 nM PubChem BioAssay data set
NPT1482 Individual Protein 2,3-bisphosphoglycerate-independent phosphoglycerate mutase Leishmania major Potency 37933 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 14125.4 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 7943.3 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 4775.5 nM PubChem BioAssay data set
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency 1888.8 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 3768.6 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 2511.9 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 1412.5 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 446.7 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 9528.3 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 1888.8 nM PubChem BioAssay data set
NPT534 Individual Protein Phosphoglycerate kinase, glycosomal Trypanosoma brucei brucei Potency 2133.1 nM PubChem BioAssay data set
NPT63 Individual Protein Bromodomain adjacent to zinc finger domain protein 2B Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 30131.3 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 843.7 nM PubChem BioAssay data set
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens AC50 = 15848.93 nM PubChem BioAssay data set
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens AC50 = 39810.72 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 112201.8 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 2511.9 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 23778.1 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 56234.1 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 26679.5 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 2238.7 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT9 Individual Protein DNA polymerase eta Homo sapiens Potency 3162.3 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 8912.5 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 2667.9 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 3548.1 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 3981.1 nM PubChem BioAssay data set
NPT519 Cell Line SH-SY5Y Homo sapiens Potency 31622.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 22.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 4609 nM PubChem BioAssay data set
NPT257 Individual Protein Arachidonate 15-lipoxygenase Oryctolagus cuniculus IC50 = 2126 nM DrugMatrix in vitro pharmacology data
NPT285 Individual Protein Epidermal growth factor receptor erbB1 Homo sapiens IC50 = 5228 nM DrugMatrix in vitro pharmacology data
NPT14 Individual Protein Tyrosine-protein kinase FYN Homo sapiens IC50 = 5176 nM DrugMatrix in vitro pharmacology data
NPT1237 Individual Protein Oligopeptide transporter small intestine isoform Homo sapiens IC50 = 151600000 nM 10052994
NPT10 Individual Protein Geminin Homo sapiens Potency 2592.9 nM PubChem BioAssay data set
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency 3162.3 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 2818.4 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 12589.3 nM PubChem BioAssay data set
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33498.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11220.2 nM PubChem BioAssay data set
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 111.32 % 23571415
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 103.52 % 23571415
NPT2 Others Unspecified Potency 615.7 nM PubChem BioAssay data set
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency 37933 nM PubChem BioAssay data set
NPT105 Individual Protein Muscleblind-like protein 1 Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 61566 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 1122 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1559.3 nM PubChem BioAssay data set
NPT867 Individual Protein Caspase-6 Homo sapiens AC50 39230 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 75686.3 nM PubChem BioAssay data set
NPT49 Individual Protein DNA-(apurinic or apyrimidinic site) lyase Homo sapiens Potency 1584.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 77507 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3085.6 nM PubChem BioAssay data set
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6309.6 nM PubChem BioAssay data set
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 44 mmHg 1246045
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 85 mmHg 1246045
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 106.2 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 104.1 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = -31 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = -50 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = -47.7 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = -16.5 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = 31 % 915896
NPT29 Organism Rattus norvegicus Rattus norvegicus Activity = -19.3 % 915896
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens IC50 = 3000 nM 10.1039/C1MD00199J
NPT712 Individual Protein Bile salt export pump Rattus norvegicus IC50 > 1000000 nM 21965623
NPT713 Individual Protein Bile salt export pump Homo sapiens IC50 > 1000000 nM 21965623

  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 NPC321561 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
0.9431 High Similarity NPC161593
0.9431 High Similarity NPC16031
0.9431 High Similarity NPC145888
0.9286 High Similarity NPC88667
0.8731 High Similarity NPC66518
0.8571 High Similarity NPC222084
0.8512 High Similarity NPC148969
0.8496 Intermediate Similarity NPC6913
0.8455 Intermediate Similarity NPC281686
0.8455 Intermediate Similarity NPC188867
0.8455 Intermediate Similarity NPC106551
0.8279 Intermediate Similarity NPC146422
0.8254 Intermediate Similarity NPC239697
0.8226 Intermediate Similarity NPC4665
0.811 Intermediate Similarity NPC319950
0.8062 Intermediate Similarity NPC27581
0.8031 Intermediate Similarity NPC142638
0.8031 Intermediate Similarity NPC317784
0.8031 Intermediate Similarity NPC85276
0.8031 Intermediate Similarity NPC63126
0.7984 Intermediate Similarity NPC326079
0.7923 Intermediate Similarity NPC194416
0.7923 Intermediate Similarity NPC177291
0.7923 Intermediate Similarity NPC322332
0.7923 Intermediate Similarity NPC142577
0.7907 Intermediate Similarity NPC118522
0.7907 Intermediate Similarity NPC115627
0.7907 Intermediate Similarity NPC169207
0.7857 Intermediate Similarity NPC142599
0.7787 Intermediate Similarity NPC1786
0.7787 Intermediate Similarity NPC294902
0.7787 Intermediate Similarity NPC1075
0.7786 Intermediate Similarity NPC472271
0.7778 Intermediate Similarity NPC325651
0.7778 Intermediate Similarity NPC264558
0.7761 Intermediate Similarity NPC476353
0.7744 Intermediate Similarity NPC471927
0.7734 Intermediate Similarity NPC61062
0.7734 Intermediate Similarity NPC277394
0.7734 Intermediate Similarity NPC299252
0.7731 Intermediate Similarity NPC245561
0.771 Intermediate Similarity NPC98305
0.7704 Intermediate Similarity NPC296712
0.7687 Intermediate Similarity NPC280767
0.7674 Intermediate Similarity NPC200988
0.7674 Intermediate Similarity NPC145023
0.7674 Intermediate Similarity NPC610
0.7674 Intermediate Similarity NPC175799
0.7674 Intermediate Similarity NPC150919
0.7669 Intermediate Similarity NPC13020
0.7669 Intermediate Similarity NPC140359
0.7667 Intermediate Similarity NPC52472
0.7664 Intermediate Similarity NPC45191
0.7647 Intermediate Similarity NPC109955
0.7638 Intermediate Similarity NPC309808
0.7634 Intermediate Similarity NPC265454
0.7634 Intermediate Similarity NPC34634
0.763 Intermediate Similarity NPC236347
0.763 Intermediate Similarity NPC323775
0.7623 Intermediate Similarity NPC52087
0.7623 Intermediate Similarity NPC471511
0.7623 Intermediate Similarity NPC120719
0.7619 Intermediate Similarity NPC226250
0.7615 Intermediate Similarity NPC86198
0.7615 Intermediate Similarity NPC205502
0.7612 Intermediate Similarity NPC288945
0.7612 Intermediate Similarity NPC85565
0.76 Intermediate Similarity NPC326187
0.7578 Intermediate Similarity NPC221870
0.7576 Intermediate Similarity NPC56634
0.7574 Intermediate Similarity NPC281020
0.7561 Intermediate Similarity NPC13495
0.7559 Intermediate Similarity NPC48525
0.7557 Intermediate Similarity NPC156654
0.7557 Intermediate Similarity NPC470214
0.7557 Intermediate Similarity NPC299406
0.7557 Intermediate Similarity NPC109371
0.7557 Intermediate Similarity NPC470215
0.7557 Intermediate Similarity NPC70084
0.7552 Intermediate Similarity NPC13696
0.7541 Intermediate Similarity NPC196479
0.7541 Intermediate Similarity NPC68055
0.7537 Intermediate Similarity NPC163083
0.7536 Intermediate Similarity NPC326966
0.7536 Intermediate Similarity NPC48909
0.7519 Intermediate Similarity NPC201777
0.7518 Intermediate Similarity NPC478147
0.75 Intermediate Similarity NPC260000
0.75 Intermediate Similarity NPC317592
0.75 Intermediate Similarity NPC95381
0.75 Intermediate Similarity NPC477814
0.7482 Intermediate Similarity NPC244866
0.7481 Intermediate Similarity NPC203124
0.7481 Intermediate Similarity NPC309434
0.748 Intermediate Similarity NPC79672
0.7479 Intermediate Similarity NPC107522
0.7463 Intermediate Similarity NPC86900
0.746 Intermediate Similarity NPC228343
0.746 Intermediate Similarity NPC254833
0.7459 Intermediate Similarity NPC110764
0.7445 Intermediate Similarity NPC158654
0.7444 Intermediate Similarity NPC236520
0.7444 Intermediate Similarity NPC294361
0.7442 Intermediate Similarity NPC328593
0.7442 Intermediate Similarity NPC261453
0.7442 Intermediate Similarity NPC33749
0.7438 Intermediate Similarity NPC280869
0.7426 Intermediate Similarity NPC257589
0.7426 Intermediate Similarity NPC53305
0.7424 Intermediate Similarity NPC268572
0.7422 Intermediate Similarity NPC131530
0.7419 Intermediate Similarity NPC239291
0.741 Intermediate Similarity NPC326599
0.741 Intermediate Similarity NPC329595
0.7407 Intermediate Similarity NPC318777
0.7405 Intermediate Similarity NPC278652
0.7388 Intermediate Similarity NPC474862
0.7385 Intermediate Similarity NPC474967
0.7385 Intermediate Similarity NPC233669
0.7381 Intermediate Similarity NPC31274
0.7377 Intermediate Similarity NPC223393
0.7372 Intermediate Similarity NPC92207
0.7372 Intermediate Similarity NPC127937
0.7357 Intermediate Similarity NPC33338
0.7357 Intermediate Similarity NPC302171
0.7357 Intermediate Similarity NPC300020
0.7348 Intermediate Similarity NPC328694
0.7348 Intermediate Similarity NPC122009
0.7348 Intermediate Similarity NPC104514
0.7344 Intermediate Similarity NPC297657
0.7339 Intermediate Similarity NPC12278
0.7338 Intermediate Similarity NPC241354
0.7338 Intermediate Similarity NPC226855
0.7333 Intermediate Similarity NPC114298
0.7328 Intermediate Similarity NPC281277
0.7324 Intermediate Similarity NPC176814
0.7324 Intermediate Similarity NPC5310
0.7324 Intermediate Similarity NPC68779
0.7324 Intermediate Similarity NPC300776
0.7324 Intermediate Similarity NPC4982
0.7323 Intermediate Similarity NPC71266
0.7319 Intermediate Similarity NPC20404
0.7319 Intermediate Similarity NPC12022
0.7319 Intermediate Similarity NPC293641
0.7319 Intermediate Similarity NPC20287
0.7313 Intermediate Similarity NPC470849
0.7313 Intermediate Similarity NPC470848
0.7313 Intermediate Similarity NPC284078
0.7308 Intermediate Similarity NPC217472
0.7299 Intermediate Similarity NPC318965
0.7295 Intermediate Similarity NPC131587
0.7295 Intermediate Similarity NPC125732
0.7293 Intermediate Similarity NPC42657
0.7293 Intermediate Similarity NPC241634
0.7293 Intermediate Similarity NPC263386
0.7293 Intermediate Similarity NPC141791
0.7292 Intermediate Similarity NPC241086
0.7292 Intermediate Similarity NPC318028
0.7292 Intermediate Similarity NPC318984
0.7292 Intermediate Similarity NPC282087
0.7292 Intermediate Similarity NPC317741
0.7292 Intermediate Similarity NPC328137
0.7292 Intermediate Similarity NPC259800
0.729 Intermediate Similarity NPC158900
0.7287 Intermediate Similarity NPC51698
0.7287 Intermediate Similarity NPC17693
0.7279 Intermediate Similarity NPC4181
0.7279 Intermediate Similarity NPC164778
0.7279 Intermediate Similarity NPC257976
0.7279 Intermediate Similarity NPC125852
0.7279 Intermediate Similarity NPC242372
0.7273 Intermediate Similarity NPC43353
0.7273 Intermediate Similarity NPC113295
0.7273 Intermediate Similarity NPC470990
0.7273 Intermediate Similarity NPC65791
0.7273 Intermediate Similarity NPC283468
0.7266 Intermediate Similarity NPC226401
0.7266 Intermediate Similarity NPC174096
0.7266 Intermediate Similarity NPC278308
0.7266 Intermediate Similarity NPC226661
0.7266 Intermediate Similarity NPC147634
0.7266 Intermediate Similarity NPC79793
0.7266 Intermediate Similarity NPC120982
0.7258 Intermediate Similarity NPC13426
0.7254 Intermediate Similarity NPC471749
0.7254 Intermediate Similarity NPC239855
0.7254 Intermediate Similarity NPC307006
0.7254 Intermediate Similarity NPC475468
0.7254 Intermediate Similarity NPC168799
0.7254 Intermediate Similarity NPC155209
0.7254 Intermediate Similarity NPC129889
0.7246 Intermediate Similarity NPC303680
0.7246 Intermediate Similarity NPC84076
0.7246 Intermediate Similarity NPC90128
0.7241 Intermediate Similarity NPC323123
0.7239 Intermediate Similarity NPC260837
0.7234 Intermediate Similarity NPC318799
0.7234 Intermediate Similarity NPC198388
0.7234 Intermediate Similarity NPC243305
0.7226 Intermediate Similarity NPC15127

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321561 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 NPD257 Approved
1.0 High Similarity NPD258 Approved
0.952 High Similarity NPD826 Approved
0.952 High Similarity NPD825 Approved
0.9444 High Similarity NPD274 Approved
0.9444 High Similarity NPD275 Approved
0.9431 High Similarity NPD9569 Approved
0.9286 High Similarity NPD259 Phase 1
0.9141 High Similarity NPD555 Phase 2
0.9127 High Similarity NPD9537 Phase 1
0.9127 High Similarity NPD9536 Phase 1
0.8992 High Similarity NPD256 Approved
0.8992 High Similarity NPD255 Approved
0.8722 High Similarity NPD9570 Approved
0.8455 Intermediate Similarity NPD9568 Approved
0.8279 Intermediate Similarity NPD9379 Approved
0.8279 Intermediate Similarity NPD9377 Approved
0.8125 Intermediate Similarity NPD3455 Phase 2
0.8077 Intermediate Similarity NPD9622 Approved
0.7907 Intermediate Similarity NPD9381 Approved
0.7907 Intermediate Similarity NPD9384 Approved
0.7744 Intermediate Similarity NPD9634 Clinical (unspecified phase)
0.7687 Intermediate Similarity NPD3055 Approved
0.7687 Intermediate Similarity NPD3053 Approved
0.763 Intermediate Similarity NPD9621 Approved
0.763 Intermediate Similarity NPD9619 Approved
0.763 Intermediate Similarity NPD9620 Approved
0.7612 Intermediate Similarity NPD196 Phase 1
0.7609 Intermediate Similarity NPD1132 Approved
0.7609 Intermediate Similarity NPD1136 Approved
0.7609 Intermediate Similarity NPD1130 Approved
0.7591 Intermediate Similarity NPD3136 Phase 2
0.7578 Intermediate Similarity NPD9614 Approved
0.7578 Intermediate Similarity NPD9618 Approved
0.7536 Intermediate Similarity NPD597 Approved
0.7536 Intermediate Similarity NPD601 Approved
0.7536 Intermediate Similarity NPD598 Approved
0.7481 Intermediate Similarity NPD5310 Approved
0.7481 Intermediate Similarity NPD5311 Approved
0.748 Intermediate Similarity NPD9608 Approved
0.748 Intermediate Similarity NPD9610 Approved
0.746 Intermediate Similarity NPD3021 Approved
0.746 Intermediate Similarity NPD3022 Approved
0.7447 Intermediate Similarity NPD817 Approved
0.7447 Intermediate Similarity NPD823 Approved
0.7338 Intermediate Similarity NPD9718 Approved
0.7305 Intermediate Similarity NPD3059 Approved
0.7305 Intermediate Similarity NPD3062 Approved
0.7305 Intermediate Similarity NPD3061 Approved
0.7292 Intermediate Similarity NPD1537 Approved
0.7292 Intermediate Similarity NPD1519 Approved
0.7292 Intermediate Similarity NPD1538 Phase 1
0.7286 Intermediate Similarity NPD2028 Clinical (unspecified phase)
0.7218 Intermediate Similarity NPD1759 Phase 1
0.7206 Intermediate Similarity NPD9269 Phase 2
0.7203 Intermediate Similarity NPD5314 Approved
0.7188 Intermediate Similarity NPD9380 Clinical (unspecified phase)
0.7181 Intermediate Similarity NPD6682 Clinical (unspecified phase)
0.7172 Intermediate Similarity NPD1523 Approved
0.7172 Intermediate Similarity NPD1522 Approved
0.7153 Intermediate Similarity NPD1536 Approved
0.7143 Intermediate Similarity NPD9615 Approved
0.7143 Intermediate Similarity NPD9616 Approved
0.7143 Intermediate Similarity NPD1758 Phase 1
0.7143 Intermediate Similarity NPD2614 Approved
0.7143 Intermediate Similarity NPD9613 Approved
0.7132 Intermediate Similarity NPD9280 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD6867 Clinical (unspecified phase)
0.7103 Intermediate Similarity NPD6866 Clinical (unspecified phase)
0.709 Intermediate Similarity NPD316 Approved
0.7083 Intermediate Similarity NPD2653 Approved
0.7077 Intermediate Similarity NPD228 Approved
0.7063 Intermediate Similarity NPD5137 Approved
0.7055 Intermediate Similarity NPD7450 Phase 2
0.7055 Intermediate Similarity NPD1632 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD7523 Phase 3
0.7034 Intermediate Similarity NPD1520 Approved
0.7034 Intermediate Similarity NPD1521 Approved
0.7029 Intermediate Similarity NPD1755 Approved
0.7015 Intermediate Similarity NPD318 Approved
0.7015 Intermediate Similarity NPD317 Approved
0.7014 Intermediate Similarity NPD230 Phase 1
0.7007 Intermediate Similarity NPD7978 Discontinued
0.7007 Intermediate Similarity NPD2029 Clinical (unspecified phase)
0.7 Intermediate Similarity NPD2195 Approved
0.7 Intermediate Similarity NPD2194 Approved
0.6993 Remote Similarity NPD3686 Approved
0.6993 Remote Similarity NPD5729 Clinical (unspecified phase)
0.6993 Remote Similarity NPD3687 Approved
0.6992 Remote Similarity NPD9566 Approved
0.698 Remote Similarity NPD8166 Discontinued
0.698 Remote Similarity NPD3400 Discontinued
0.6953 Remote Similarity NPD1444 Approved
0.6953 Remote Similarity NPD1445 Approved
0.6944 Remote Similarity NPD943 Approved
0.6912 Remote Similarity NPD9268 Approved
0.6906 Remote Similarity NPD182 Clinical (unspecified phase)
0.6899 Remote Similarity NPD9265 Clinical (unspecified phase)
0.6889 Remote Similarity NPD856 Approved
0.6889 Remote Similarity NPD16 Approved
0.6887 Remote Similarity NPD2422 Clinical (unspecified phase)
0.6887 Remote Similarity NPD3845 Phase 1
0.6875 Remote Similarity NPD2674 Phase 3
0.6867 Remote Similarity NPD4110 Phase 3
0.6867 Remote Similarity NPD4109 Clinical (unspecified phase)
0.6861 Remote Similarity NPD2932 Approved
0.6861 Remote Similarity NPD3019 Approved
0.6842 Remote Similarity NPD2228 Approved
0.6842 Remote Similarity NPD2229 Approved
0.6842 Remote Similarity NPD2234 Approved
0.6835 Remote Similarity NPD2337 Clinical (unspecified phase)
0.6831 Remote Similarity NPD9494 Approved
0.6829 Remote Similarity NPD1432 Clinical (unspecified phase)
0.6824 Remote Similarity NPD2239 Approved
0.6824 Remote Similarity NPD2240 Approved
0.6821 Remote Similarity NPD302 Approved
0.6815 Remote Similarity NPD8019 Approved
0.6815 Remote Similarity NPD7495 Discontinued
0.6812 Remote Similarity NPD3847 Discontinued
0.6809 Remote Similarity NPD1131 Approved
0.6809 Remote Similarity NPD1135 Approved
0.6809 Remote Similarity NPD1134 Approved
0.6809 Remote Similarity NPD1133 Approved
0.6809 Remote Similarity NPD1129 Approved
0.6807 Remote Similarity NPD6297 Approved
0.68 Remote Similarity NPD3060 Approved
0.68 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6795 Remote Similarity NPD3684 Discontinued
0.6794 Remote Similarity NPD1792 Phase 2
0.6791 Remote Similarity NPD1791 Approved
0.6791 Remote Similarity NPD1793 Approved
0.6786 Remote Similarity NPD4379 Clinical (unspecified phase)
0.6774 Remote Similarity NPD2860 Approved
0.6774 Remote Similarity NPD844 Approved
0.6774 Remote Similarity NPD2859 Approved
0.6772 Remote Similarity NPD2978 Approved
0.6772 Remote Similarity NPD2977 Approved
0.6766 Remote Similarity NPD7039 Approved
0.6766 Remote Similarity NPD7038 Approved
0.6761 Remote Similarity NPD859 Approved
0.6761 Remote Similarity NPD858 Approved
0.6759 Remote Similarity NPD554 Clinical (unspecified phase)
0.6753 Remote Similarity NPD3647 Clinical (unspecified phase)
0.6746 Remote Similarity NPD3020 Approved
0.6738 Remote Similarity NPD1283 Approved
0.6735 Remote Similarity NPD2568 Approved
0.672 Remote Similarity NPD288 Approved
0.6715 Remote Similarity NPD9545 Approved
0.6714 Remote Similarity NPD2562 Approved
0.6714 Remote Similarity NPD2561 Approved
0.6712 Remote Similarity NPD6346 Approved
0.671 Remote Similarity NPD711 Discontinued
0.6707 Remote Similarity NPD1220 Phase 1
0.6694 Remote Similarity NPD2934 Approved
0.6694 Remote Similarity NPD2933 Approved
0.6693 Remote Similarity NPD289 Clinical (unspecified phase)
0.6692 Remote Similarity NPD9508 Approved
0.669 Remote Similarity NPD3145 Approved
0.669 Remote Similarity NPD3144 Approved
0.6688 Remote Similarity NPD4160 Clinical (unspecified phase)
0.6688 Remote Similarity NPD3645 Discontinued
0.6687 Remote Similarity NPD1221 Approved
0.6667 Remote Similarity NPD596 Approved
0.6667 Remote Similarity NPD600 Approved
0.6667 Remote Similarity NPD4093 Discontinued
0.6667 Remote Similarity NPD9495 Approved
0.6667 Remote Similarity NPD253 Approved
0.6647 Remote Similarity NPD6851 Approved
0.6647 Remote Similarity NPD6853 Approved
0.6646 Remote Similarity NPD2672 Discontinued
0.6645 Remote Similarity NPD9509 Clinical (unspecified phase)
0.6644 Remote Similarity NPD651 Clinical (unspecified phase)
0.6644 Remote Similarity NPD6663 Approved
0.6643 Remote Similarity NPD7451 Discontinued
0.6643 Remote Similarity NPD1535 Discovery
0.6643 Remote Similarity NPD599 Approved
0.6643 Remote Similarity NPD602 Approved
0.6639 Remote Similarity NPD111 Approved
0.6624 Remote Similarity NPD824 Approved
0.6624 Remote Similarity NPD3866 Clinical (unspecified phase)
0.6623 Remote Similarity NPD2420 Approved
0.6623 Remote Similarity NPD2421 Approved
0.6605 Remote Similarity NPD6315 Phase 2
0.6604 Remote Similarity NPD5356 Approved
0.6604 Remote Similarity NPD5355 Approved
0.6601 Remote Similarity NPD6190 Approved
0.6599 Remote Similarity NPD1558 Phase 1
0.6597 Remote Similarity NPD5736 Approved
0.6596 Remote Similarity NPD1608 Approved
0.6596 Remote Similarity NPD1481 Phase 2
0.6591 Remote Similarity NPD9266 Approved
0.6591 Remote Similarity NPD74 Approved
0.6581 Remote Similarity NPD3536 Discontinued
0.6579 Remote Similarity NPD4162 Approved
0.6573 Remote Similarity NPD1164 Approved
0.6569 Remote Similarity NPD9493 Approved
0.6554 Remote Similarity NPD447 Suspended
0.6538 Remote Similarity NPD7526 Approved
0.6538 Remote Similarity NPD52 Approved
0.6538 Remote Similarity NPD7527 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   38853;6919173
ChEMBL   CHEMBL459
ZINC  

Physicochemical Properties

Molecular Weight:  211.08
ALogP:  -1.4345
MLogP:  2.01
XLogP:  -2.001
# Rotatable Bonds:  8
Polar Surface Area:  103.78
# H-Bond Aceptor:  3
# H-Bond Donor:  4
# Rings:  1
# Heavy Atoms:  15

Download Data

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