Natural Product: NPC36836

Natural Product ID:  NPC36836
Common Name:   Nicardipine
IUPAC Name:   5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Synonyms:   Nicardipine
Molecular Formula:   C26H29N3O6
Standard InCHIKey:  ZBBHBTPTTSWHBA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
Canonical SMILES:  COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)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
NPO9546 Cinamomum cassia NA NA NA TM-MC*
NPO8255 Cinnamomum aromaticum Species Lauraceae Eukaryota TM-MC*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus EC30 = 5.2 nM 3361580
NPT32 Organism Mus musculus Mus musculus ID50 > 30 mg/kg 3361580
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 IC50 = 20000 nM 14521410
NPT2682 Individual Protein Alpha-chymotrypsin Bos taurus IC50 = 175000 nM 14521410
NPT2683 Individual Protein Malate dehydrogenase cytoplasmic Homo sapiens IC50 = 50000 nM 14521410
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 IC50 > 50 14521410
NPT2682 Individual Protein Alpha-chymotrypsin Bos taurus IC50 = 3 14521410
NPT654 Individual Protein Beta-lactamase Enterobacter cloacae IC50 > 50 14521410
NPT2682 Individual Protein Alpha-chymotrypsin Bos taurus IC50 = 2 14521410
NPT2684 Individual Protein Malate dehydrogenase mitochondrial Sus scrofa IC50 = 49 14521410
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens Ki = 280 nM 14761192
NPT1016 Organism Canis familiaris Canis lupus familiaris ED30 = 3 ug kg-1 2552119
NPT1016 Organism Canis familiaris Canis lupus familiaris ED30 = 175 ug kg-1 2552119
NPT2685 Protein Family Voltage-gated L-type calcium channel Rattus norvegicus IC50 = 2.66 nM 2552119
NPT1315 Individual Protein Adenosine A1 receptor Rattus norvegicus Ki = 19600 nM 8709132
NPT1316 Individual Protein Adenosine A2a receptor Rattus norvegicus Ki = 63800 nM 8709132
NPT218 Individual Protein Adenosine A3 receptor Homo sapiens Ki = 3250 nM 8709132
NPT1760 Individual Protein Adenosine A3 receptor Rattus norvegicus Inhibition < 7.94 % 8709132
NPT1760 Individual Protein Adenosine A3 receptor Rattus norvegicus Inhibition = 27.2 % 8709132
NPT1760 Individual Protein Adenosine A3 receptor Rattus norvegicus Ki = 11000 nM 8709132
NPT2686 Individual Protein Equilibrative nucleoside transporter 1 Rattus norvegicus Ki = 5360 nM 8709132
NPT2 Others Unspecified Ratio = 3.38 8709132
NPT2555 Others Adenosine receptors; A1 & A3 Rattus norvegicus Ratio = 1.78 8709132
NPT2687 Others Adenosine receptor A2a and A3 Rattus norvegicus Ratio = 5.8 8709132
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus ID50 = 1.90E-09 nM 6304312
NPT419 Organism Oryctolagus cuniculus Oryctolagus cuniculus ID50 = 1.00E-09 nM 6304312
NPT2685 Protein Family Voltage-gated L-type calcium channel Rattus norvegicus Ki = 0.84 nM 3023614
NPT969 Protein Family Adrenergic receptor alpha-2 Rattus norvegicus IC50 = 1400 nM 2542561
NPT968 Protein Family Adrenergic receptor alpha-1 Rattus norvegicus IC50 = 3600 nM 2542561
NPT971 Protein Family Adrenergic receptor alpha-2 Homo sapiens IC50 > 10000 nM 2542561
NPT968 Protein Family Adrenergic receptor alpha-1 Rattus norvegicus IC50 > 10000 nM 2542561
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 0.026 nM 2542561
NPT2688 Organism Sus scrofa Sus scrofa IC50 = 0.3 nM 2542561
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 IC50 = 20000 nM 13678405
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Inhibition = 81 % 13678405
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Inhibition = 33 % 13678405
NPT56 Individual Protein Beta-lactamase AmpC Escherichia coli K-12 Inhibition = 32 % 13678405
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 420 nM 12699389
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 18 nM/mg*min 12699389
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Inhibition = 100 % 12699389
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 950 nM 12699389
NPT1455 Individual Protein P-glycoprotein 3 Mus musculus IC50 = 2500 nM 12699389
NPT1456 Individual Protein P-glycoprotein 1 Mus musculus IC50 = 8000 nM 12699389
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 2300 nM 12699389
NPT29 Organism Rattus norvegicus Rattus norvegicus IC50 = 1400 nM 11206476
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 5128.61 nM 17890094
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 4786.3 nM 17890094
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 2.75E+11 nM 17890094
NPT1892 Cell Line H4 Rattus norvegicus Activity = 132.05 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 112.51 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 104.77 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 84.62 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 126.59 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 122.6 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 121.03 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 197.46 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 131.58 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 169.02 % 18024584
NPT1892 Cell Line H4 Rattus norvegicus Activity = 229.64 % 18024584
NPT1422 Individual Protein ATP-binding cassette sub-family G member 2 Homo sapiens IC50 = 16595.87 nM 18678495
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 4786.3 nM 18678495
NPT150 Individual Protein Anthrax lethal factor Bacillus anthracis FC = 5.6 17485504
NPT612 Individual Protein Canalicular multispecific organic anion transporter 1 Homo sapiens Activity = 59 % 18457386
NPT467 Individual Protein Transient receptor potential cation channel subfamily A member 1 Mus musculus EC50 = 500 nM 20356305
NPT2 Others Unspecified Inhibition = 61.5 % 18223646
NPT2 Others Unspecified Inhibition = 0 % 18223646
NPT2 Others Unspecified Inhibition = 22.7 % 18223646
NPT2 Others Unspecified Inhibition = 50 % 18223646
NPT2 Others Unspecified Inhibition = 55 % 18223646
NPT2 Others Unspecified Inhibition = 88 % 18223646
NPT1219 Organism Leishmania chagasi Leishmania chagasi IC50 = 35660 nM 20934347
NPT1219 Organism Leishmania chagasi Leishmania chagasi IC50 = 22000 nM 20934347
NPT634 Organism Leishmania amazonensis Leishmania amazonensis IC50 = 26500 nM 20934347
NPT841 Organism Leishmania major Leishmania major IC50 = 21830 nM 20934347
NPT1208 Organism Leishmania braziliensis Leishmania braziliensis IC50 = 19080 nM 20934347
NPT580 Organism Trypanosoma cruzi Trypanosoma cruzi IC50 = 10590 nM 20934347
NPT2679 Cell Line LLC-MK2 Macaca mulatta IC50 = 71590 nM 20934347
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 1995.3 nM PubChem BioAssay data set
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 1835.6 nM PubChem BioAssay data set
NPT537 Individual Protein Ras-related protein Rab-9A Homo sapiens Potency = 58047.9 nM PubChem BioAssay data set
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 18492.7 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 56234.1 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 44668.4 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 8912.5 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 23280.9 nM PubChem BioAssay data set
NPT583 Individual Protein Inositol monophosphatase 1 Rattus norvegicus 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
NPT538 Individual Protein Niemann-Pick C1 protein Homo sapiens Potency = 115820.8 nM PubChem BioAssay data set
NPT61 Individual Protein Beta-glucocerebrosidase Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT61 Individual Protein Beta-glucocerebrosidase Homo sapiens Potency 7943.3 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 23099.9 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 14581 nM PubChem BioAssay data set
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT800 Individual Protein M-phase phosphoprotein 8 Homo sapiens Potency 37685.8 nM PubChem BioAssay data set
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency 1835.5 nM PubChem BioAssay data set
NPT5 Individual Protein Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Homo sapiens Potency 29934.9 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 22387.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8199.5 nM PubChem BioAssay data set
NPT755 Individual Protein Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens Potency 6 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 16353.5 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 16944.1 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 4228.4 nM PubChem BioAssay data set
NPT199 Individual Protein DNA polymerase kappa Homo sapiens Potency 33587.5 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 1694.4 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 7304.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16353.5 nM PubChem BioAssay data set
NPT519 Cell Line SH-SY5Y Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT445 Individual Protein Peripheral myelin protein 22 Rattus norvegicus Potency 5102.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16136.6 nM PubChem BioAssay data set
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Inhibition = 100 % 11082465
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens Activity = 100 % 12699389
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 11700 nM 11716514
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 14600 nM 11716514
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 17500 nM 11145223
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 3200 nM 11716514
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 4540 nM 12128170
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 5600 nM 11716514
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 6600 nM 11716514
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 = 7100 nM 11716514
NPT668 Individual Protein P-glycoprotein 1 Homo sapiens IC50 > 25800 nM 11716514
NPT10 Individual Protein Geminin Homo sapiens Potency 31238.4 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT622 Individual Protein Solute carrier organic anion transporter family member 2B1 Homo sapiens Inhibition = 31.8 % 22541068
NPT72 Individual Protein Solute carrier organic anion transporter family member 1B3 Homo sapiens Inhibition = 10.1 % 22541068
NPT73 Individual Protein Solute carrier organic anion transporter family member 1B1 Homo sapiens Inhibition = 65.1 % 22541068
NPT2689 Individual Protein Indoleamine 2,3-dioxygenase 2 Mus musculus Inhibition >= 55 % 23122865
NPT2690 Tissue Thoracic artery Rattus norvegicus Inhibition = 15.9 % 10.1007/s00044-007-9078-8
NPT1269 Tissue Ileum Rattus norvegicus Inhibition = 70 % 10.1007/s00044-007-9078-8
NPT2 Others Unspecified Potency 17229 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13335.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9441.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26601.1 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 23914.5 nM PubChem BioAssay data set
NPT153 Individual Protein Androgen Receptor Homo sapiens Potency 33491.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 26832.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29849.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33491.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18833.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 33488.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25118.9 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 29847 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29847 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 13333.2 nM PubChem BioAssay data set
NPT106 Individual Protein Peroxisome proliferator-activated receptor delta Homo sapiens Potency 33488.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9439.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10682.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16360.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 30106.5 nM PubChem BioAssay data set
NPT162 Individual Protein Heat shock protein beta-1 Homo sapiens Potency 26601.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 23914.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 11883.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 31622.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10590.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 16785.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 21131.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 8412.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 6309.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 10000 nM PubChem BioAssay data set
NPT2691 Individual Protein Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens IC50 = 250 nM 22761000
NPT2691 Individual Protein Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens IC50 = 24100 nM 22761000
NPT2691 Individual Protein Voltage-gated L-type calcium channel alpha-1C subunit Homo sapiens IC50 = 9600 nM 22761000
NPT2 Others Unspecified Ratio = -16 21051535
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 = 3300 nM 22328583
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens IC50 = 1590 nM 22328583
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 378 nM 22328583
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 > 30000 nM 22328583
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 > 30000 nM 22328583
NPT2 Others Unspecified Ratio = 0.5 21051535
NPT1463 Individual Protein Cytochrome P450 2J2 Homo sapiens Activity = 8.9 % 22328583
NPT1463 Individual Protein Cytochrome P450 2J2 Homo sapiens Activity = 5.8 % 22328583
NPT628 Individual Protein Cytochrome P450 2C8 Homo sapiens IC50 = 1560 nM 22328583
NPT208 Individual Protein Cytochrome P450 1A2 Homo sapiens IC50 = 13300 nM 23033255
NPT213 Individual Protein Cytochrome P450 2C19 Homo sapiens IC50 = 560 nM 23033255
NPT212 Individual Protein Cytochrome P450 2C9 Homo sapiens IC50 = 660 nM 23033255
NPT110 Individual Protein Cytochrome P450 2D6 Homo sapiens IC50 = 1780 nM 23033255
NPT109 Individual Protein Cytochrome P450 3A4 Homo sapiens IC50 = 380 nM 23033255
NPT1463 Individual Protein Cytochrome P450 2J2 Homo sapiens IC50 = 1690 nM 23033255
NPT2 Others Unspecified Ratio = 0 21051535
NPT2 Others Unspecified Ratio = 16 21051535
NPT2 Others Unspecified AC50 28190 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 19952.6 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 17782.8 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified AC50 10000 nM PubChem BioAssay data set

  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 NPC36836 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC63370
0.8533 High Similarity NPC190945
0.7257 Intermediate Similarity NPC186669
0.7202 Intermediate Similarity NPC123241
0.717 Intermediate Similarity NPC319645
0.7143 Intermediate Similarity NPC329338
0.7143 Intermediate Similarity NPC469726
0.7095 Intermediate Similarity NPC159963
0.7076 Intermediate Similarity NPC293458
0.7059 Intermediate Similarity NPC193410
0.7033 Intermediate Similarity NPC14994
0.7022 Intermediate Similarity NPC6974
0.7018 Intermediate Similarity NPC248117
0.7011 Intermediate Similarity NPC223595
0.7011 Intermediate Similarity NPC224970
0.7011 Intermediate Similarity NPC167724
0.7006 Intermediate Similarity NPC264482
0.7006 Intermediate Similarity NPC203202
0.7 Intermediate Similarity NPC61013
0.6961 Remote Similarity NPC97584
0.6951 Remote Similarity NPC282578
0.6927 Remote Similarity NPC99043
0.6927 Remote Similarity NPC218594
0.6919 Remote Similarity NPC474058
0.6919 Remote Similarity NPC25401
0.6731 Remote Similarity NPC472165
0.673 Remote Similarity NPC314473
0.6706 Remote Similarity NPC314223
0.6667 Remote Similarity NPC36495
0.6667 Remote Similarity NPC173295
0.6647 Remote Similarity NPC473329
0.6631 Remote Similarity NPC316405
0.6611 Remote Similarity NPC307640
0.6596 Remote Similarity NPC473298
0.6588 Remote Similarity NPC242000
0.6587 Remote Similarity NPC308197
0.6578 Remote Similarity NPC181928
0.6559 Remote Similarity NPC49184
0.6554 Remote Similarity NPC189116
0.6545 Remote Similarity NPC220151
0.6545 Remote Similarity NPC19692
0.6534 Remote Similarity NPC201424
0.6519 Remote Similarity NPC21752
0.6519 Remote Similarity NPC210415
0.6519 Remote Similarity NPC276993
0.6519 Remote Similarity NPC293255
0.6519 Remote Similarity NPC181138
0.6519 Remote Similarity NPC298851
0.6519 Remote Similarity NPC177261
0.65 Remote Similarity NPC122235
0.6497 Remote Similarity NPC99632
0.6497 Remote Similarity NPC282339
0.6494 Remote Similarity NPC161827
0.6486 Remote Similarity NPC288305
0.6485 Remote Similarity NPC287358
0.6485 Remote Similarity NPC159722
0.6485 Remote Similarity NPC77992
0.6471 Remote Similarity NPC473541
0.6471 Remote Similarity NPC478039
0.6471 Remote Similarity NPC322621
0.6467 Remote Similarity NPC43477
0.6467 Remote Similarity NPC321211
0.6458 Remote Similarity NPC34717
0.6456 Remote Similarity NPC226794
0.6452 Remote Similarity NPC470317
0.6429 Remote Similarity NPC475128
0.6429 Remote Similarity NPC285622
0.6417 Remote Similarity NPC471742
0.6404 Remote Similarity NPC176983
0.64 Remote Similarity NPC473297
0.6398 Remote Similarity NPC103605
0.6398 Remote Similarity NPC81092
0.6392 Remote Similarity NPC90967
0.6389 Remote Similarity NPC182131
0.6384 Remote Similarity NPC97380
0.6384 Remote Similarity NPC310403
0.6384 Remote Similarity NPC243673
0.6384 Remote Similarity NPC263709
0.6384 Remote Similarity NPC63210
0.6384 Remote Similarity NPC148468
0.6369 Remote Similarity NPC257490
0.6364 Remote Similarity NPC469536
0.6358 Remote Similarity NPC194562
0.634 Remote Similarity NPC245916
0.6335 Remote Similarity NPC105114
0.6335 Remote Similarity NPC239990
0.6335 Remote Similarity NPC313293
0.6335 Remote Similarity NPC152850
0.6335 Remote Similarity NPC5630
0.6335 Remote Similarity NPC89923
0.6335 Remote Similarity NPC71933
0.6332 Remote Similarity NPC87714
0.6318 Remote Similarity NPC285192
0.6316 Remote Similarity NPC472242
0.6316 Remote Similarity NPC260194
0.6316 Remote Similarity NPC477556
0.6313 Remote Similarity NPC286871
0.6312 Remote Similarity NPC470343
0.6312 Remote Similarity NPC472244
0.6311 Remote Similarity NPC471197
0.6306 Remote Similarity NPC279385
0.6306 Remote Similarity NPC179605
0.6303 Remote Similarity NPC253476
0.6302 Remote Similarity NPC22476
0.6302 Remote Similarity NPC203628
0.6298 Remote Similarity NPC472114
0.6298 Remote Similarity NPC472115
0.6298 Remote Similarity NPC279527
0.6298 Remote Similarity NPC214960
0.6296 Remote Similarity NPC52262
0.628 Remote Similarity NPC471198
0.6273 Remote Similarity NPC322433
0.6273 Remote Similarity NPC136453
0.6271 Remote Similarity NPC29285
0.6266 Remote Similarity NPC103292
0.6264 Remote Similarity NPC470971
0.6263 Remote Similarity NPC469732
0.6257 Remote Similarity NPC225319
0.625 Remote Similarity NPC192533
0.625 Remote Similarity NPC96901
0.6243 Remote Similarity NPC94602
0.6243 Remote Similarity NPC52059
0.6243 Remote Similarity NPC470069
0.6242 Remote Similarity NPC291962
0.6242 Remote Similarity NPC177684
0.6242 Remote Similarity NPC226143
0.6237 Remote Similarity NPC14849
0.6236 Remote Similarity NPC153694
0.6236 Remote Similarity NPC211525
0.6234 Remote Similarity NPC472164
0.6232 Remote Similarity NPC15384
0.6232 Remote Similarity NPC244425
0.6231 Remote Similarity NPC1464
0.6229 Remote Similarity NPC243756
0.6226 Remote Similarity NPC39818
0.6223 Remote Similarity NPC472163
0.6222 Remote Similarity NPC253667
0.6222 Remote Similarity NPC35510
0.6222 Remote Similarity NPC472121
0.622 Remote Similarity NPC231382
0.622 Remote Similarity NPC157311
0.6219 Remote Similarity NPC246140
0.6219 Remote Similarity NPC195787
0.6212 Remote Similarity NPC312870
0.6212 Remote Similarity NPC199851
0.6212 Remote Similarity NPC128265
0.6212 Remote Similarity NPC254240
0.6212 Remote Similarity NPC294909
0.6211 Remote Similarity NPC474926
0.6205 Remote Similarity NPC474121
0.6205 Remote Similarity NPC21483
0.6205 Remote Similarity NPC474473
0.6205 Remote Similarity NPC198205
0.6203 Remote Similarity NPC147298
0.6203 Remote Similarity NPC112373
0.6203 Remote Similarity NPC131450
0.6203 Remote Similarity NPC258531
0.6203 Remote Similarity NPC182057
0.6203 Remote Similarity NPC475094
0.6203 Remote Similarity NPC161956
0.6198 Remote Similarity NPC102338
0.6198 Remote Similarity NPC63199
0.6198 Remote Similarity NPC196251
0.6198 Remote Similarity NPC111602
0.6198 Remote Similarity NPC477998
0.6193 Remote Similarity NPC138615
0.6193 Remote Similarity NPC311054
0.6193 Remote Similarity NPC122106
0.6193 Remote Similarity NPC265642
0.6193 Remote Similarity NPC132874
0.6193 Remote Similarity NPC218733
0.6193 Remote Similarity NPC112752
0.619 Remote Similarity NPC477159
0.6182 Remote Similarity NPC44805
0.6182 Remote Similarity NPC8761
0.6181 Remote Similarity NPC232600
0.6173 Remote Similarity NPC303214
0.6173 Remote Similarity NPC472293
0.6173 Remote Similarity NPC314278
0.6173 Remote Similarity NPC250476
0.6167 Remote Similarity NPC27904
0.6167 Remote Similarity NPC93653
0.6166 Remote Similarity NPC474059
0.6163 Remote Similarity NPC314186
0.6162 Remote Similarity NPC472296
0.6162 Remote Similarity NPC472297
0.6162 Remote Similarity NPC191310
0.6159 Remote Similarity NPC280807
0.6159 Remote Similarity NPC314431
0.6159 Remote Similarity NPC472245
0.6158 Remote Similarity NPC478076
0.6154 Remote Similarity NPC471825
0.6154 Remote Similarity NPC473837
0.615 Remote Similarity NPC260075
0.6142 Remote Similarity NPC198390
0.6142 Remote Similarity NPC470021
0.6141 Remote Similarity NPC472118
0.614 Remote Similarity NPC472241
0.6139 Remote Similarity NPC477161
0.6135 Remote Similarity NPC307437

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC36836 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 NPD6571 Approved
1.0 High Similarity NPD6570 Approved
0.96 High Similarity NPD7035 Approved
0.96 High Similarity NPD7036 Phase 3
0.9404 High Similarity NPD8007 Approved
0.9404 High Similarity NPD8008 Approved
0.94 High Similarity NPD7244 Discontinued
0.9375 High Similarity NPD6185 Discontinued
0.9247 High Similarity NPD6758 Approved
0.9231 High Similarity NPD7940 Phase 3
0.9167 High Similarity NPD2923 Approved
0.9079 High Similarity NPD7114 Clinical (unspecified phase)
0.9057 High Similarity NPD7775 Approved
0.9032 High Similarity NPD8003 Clinical (unspecified phase)
0.9032 High Similarity NPD8002 Clinical (unspecified phase)
0.8933 High Similarity NPD7670 Clinical (unspecified phase)
0.8919 High Similarity NPD4607 Approved
0.8859 High Similarity NPD3352 Approved
0.8742 High Similarity NPD4513 Discontinued
0.8667 High Similarity NPD4041 Approved
0.8589 High Similarity NPD7881 Approved
0.8545 High Similarity NPD8281 Discontinued
0.8533 High Similarity NPD2435 Approved
0.8387 Intermediate Similarity NPD3399 Approved
0.8084 Intermediate Similarity NPD8006 Clinical (unspecified phase)
0.8057 Intermediate Similarity NPD7256 Discontinued
0.7925 Intermediate Similarity NPD2948 Discontinued
0.779 Intermediate Similarity NPD7476 Discontinued
0.776 Intermediate Similarity NPD7891 Discontinued
0.7714 Intermediate Similarity NPD6793 Clinical (unspecified phase)
0.7554 Intermediate Similarity NPD6532 Discontinued
0.7529 Intermediate Similarity NPD3435 Discontinued
0.75 Intermediate Similarity NPD6529 Discontinued
0.75 Intermediate Similarity NPD3948 Discontinued
0.75 Intermediate Similarity NPD7591 Clinical (unspecified phase)
0.7443 Intermediate Similarity NPD3436 Approved
0.7382 Intermediate Similarity NPD7182 Clinical (unspecified phase)
0.7355 Intermediate Similarity NPD5185 Approved
0.7355 Intermediate Similarity NPD5182 Approved
0.7355 Intermediate Similarity NPD5184 Approved
0.7308 Intermediate Similarity NPD4069 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD4068 Approved
0.7308 Intermediate Similarity NPD4065 Approved
0.7308 Intermediate Similarity NPD4066 Approved
0.7308 Intermediate Similarity NPD4067 Approved
0.7245 Intermediate Similarity NPD6770 Approved
0.717 Intermediate Similarity NPD1110 Approved
0.717 Intermediate Similarity NPD1109 Approved
0.7152 Intermediate Similarity NPD5227 Clinical (unspecified phase)
0.7152 Intermediate Similarity NPD6637 Approved
0.7143 Intermediate Similarity NPD5170 Discontinued
0.7134 Intermediate Similarity NPD1802 Approved
0.7134 Intermediate Similarity NPD1801 Approved
0.7117 Intermediate Similarity NPD2887 Clinical (unspecified phase)
0.711 Intermediate Similarity NPD6786 Discontinued
0.7091 Intermediate Similarity NPD5942 Approved
0.7091 Intermediate Similarity NPD5941 Approved
0.7063 Intermediate Similarity NPD3170 Approved
0.7045 Intermediate Similarity NPD5919 Clinical (unspecified phase)
0.6982 Remote Similarity NPD4507 Discontinued
0.6909 Remote Similarity NPD5166 Discontinued
0.6867 Remote Similarity NPD1956 Clinical (unspecified phase)
0.6865 Remote Similarity NPD7235 Clinical (unspecified phase)
0.686 Remote Similarity NPD4335 Clinical (unspecified phase)
0.6845 Remote Similarity NPD2737 Clinical (unspecified phase)
0.6842 Remote Similarity NPD7105 Phase 1
0.6818 Remote Similarity NPD2249 Approved
0.6818 Remote Similarity NPD2247 Approved
0.6807 Remote Similarity NPD6622 Phase 1
0.6802 Remote Similarity NPD7272 Discontinued
0.6792 Remote Similarity NPD9471 Clinical (unspecified phase)
0.679 Remote Similarity NPD6294 Approved
0.679 Remote Similarity NPD6295 Approved
0.6786 Remote Similarity NPD7528 Approved
0.6772 Remote Similarity NPD6359 Clinical (unspecified phase)
0.6761 Remote Similarity NPD3251 Approved
0.6748 Remote Similarity NPD1626 Approved
0.6744 Remote Similarity NPD2836 Approved
0.6724 Remote Similarity NPD7600 Phase 2
0.6708 Remote Similarity NPD3373 Approved
0.6706 Remote Similarity NPD5982 Phase 2
0.6704 Remote Similarity NPD7854 Phase 2
0.6687 Remote Similarity NPD2670 Approved
0.6687 Remote Similarity NPD5024 Approved
0.6667 Remote Similarity NPD2863 Approved
0.6667 Remote Similarity NPD2918 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2919 Clinical (unspecified phase)
0.6648 Remote Similarity NPD7663 Clinical (unspecified phase)
0.6646 Remote Similarity NPD5993 Phase 1
0.6629 Remote Similarity NPD3511 Discontinued
0.6624 Remote Similarity NPD2198 Approved
0.6624 Remote Similarity NPD2199 Approved
0.6616 Remote Similarity NPD4506 Discontinued
0.6609 Remote Similarity NPD6998 Discontinued
0.6606 Remote Similarity NPD5068 Clinical (unspecified phase)
0.66 Remote Similarity NPD6657 Clinical (unspecified phase)
0.6593 Remote Similarity NPD5498 Phase 2
0.659 Remote Similarity NPD1093 Approved
0.659 Remote Similarity NPD1092 Approved
0.6587 Remote Similarity NPD1625 Approved
0.6583 Remote Similarity NPD5072 Discontinued
0.6579 Remote Similarity NPD4574 Approved
0.6579 Remote Similarity NPD4576 Approved
0.6575 Remote Similarity NPD5466 Approved
0.6571 Remote Similarity NPD7599 Phase 2
0.6568 Remote Similarity NPD6609 Clinical (unspecified phase)
0.6566 Remote Similarity NPD2010 Phase 3
0.6564 Remote Similarity NPD1071 Clinical (unspecified phase)
0.6552 Remote Similarity NPD6913 Approved
0.6545 Remote Similarity NPD7142 Discontinued
0.6532 Remote Similarity NPD5086 Approved
0.6519 Remote Similarity NPD5997 Discontinued
0.6512 Remote Similarity NPD7606 Phase 3
0.6491 Remote Similarity NPD4888 Discontinued
0.6489 Remote Similarity NPD4084 Clinical (unspecified phase)
0.6488 Remote Similarity NPD2820 Phase 3
0.6485 Remote Similarity NPD6342 Discontinued
0.6481 Remote Similarity NPD5581 Approved
0.6478 Remote Similarity NPD552 Approved
0.6478 Remote Similarity NPD553 Approved
0.6478 Remote Similarity NPD9567 Approved
0.6471 Remote Similarity NPD5162 Approved
0.6461 Remote Similarity NPD7734 Approved
0.6448 Remote Similarity NPD6645 Clinical (unspecified phase)
0.6441 Remote Similarity NPD7275 Approved
0.6433 Remote Similarity NPD7478 Approved
0.6429 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6429 Remote Similarity NPD2365 Approved
0.6429 Remote Similarity NPD6414 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6238 Discontinued
0.6425 Remote Similarity NPD3252 Approved
0.6424 Remote Similarity NPD3528 Clinical (unspecified phase)
0.642 Remote Similarity NPD1070 Approved
0.642 Remote Similarity NPD1069 Approved
0.642 Remote Similarity NPD6039 Approved
0.6413 Remote Similarity NPD5334 Clinical (unspecified phase)
0.6409 Remote Similarity NPD5183 Approved
0.6409 Remote Similarity NPD5186 Approved
0.6406 Remote Similarity NPD7429 Clinical (unspecified phase)
0.6402 Remote Similarity NPD6623 Phase 3
0.6391 Remote Similarity NPD4430 Phase 2
0.6387 Remote Similarity NPD5042 Phase 1
0.6386 Remote Similarity NPD4448 Approved
0.6386 Remote Similarity NPD4449 Approved
0.6378 Remote Similarity NPD6479 Discontinued
0.6374 Remote Similarity NPD7687 Clinical (unspecified phase)
0.6369 Remote Similarity NPD3625 Discontinued
0.6368 Remote Similarity NPD7444 Clinical (unspecified phase)
0.6364 Remote Similarity NPD8658 Clinical (unspecified phase)
0.6358 Remote Similarity NPD2038 Approved
0.6358 Remote Similarity NPD2039 Approved
0.6354 Remote Similarity NPD7569 Approved
0.6354 Remote Similarity NPD2681 Approved
0.6354 Remote Similarity NPD2680 Approved
0.6354 Remote Similarity NPD7570 Approved
0.6353 Remote Similarity NPD2387 Approved
0.6353 Remote Similarity NPD7487 Discontinued
0.6352 Remote Similarity NPD9541 Approved
0.6352 Remote Similarity NPD9539 Approved
0.6348 Remote Similarity NPD1012 Discontinued
0.6347 Remote Similarity NPD7254 Discontinued
0.6344 Remote Similarity NPD6833 Clinical (unspecified phase)
0.6341 Remote Similarity NPD1527 Phase 2
0.6341 Remote Similarity NPD5747 Discontinued
0.6337 Remote Similarity NPD7794 Clinical (unspecified phase)
0.6333 Remote Similarity NPD5430 Discontinued
0.6331 Remote Similarity NPD1189 Approved
0.631 Remote Similarity NPD5637 Discontinued
0.6296 Remote Similarity NPD4549 Discontinued
0.6296 Remote Similarity NPD8167 Discontinued
0.6292 Remote Similarity NPD3388 Phase 1
0.6287 Remote Similarity NPD4077 Clinical (unspecified phase)
0.6284 Remote Similarity NPD4150 Clinical (unspecified phase)
0.6279 Remote Similarity NPD6652 Clinical (unspecified phase)
0.6278 Remote Similarity NPD3790 Phase 2
0.6275 Remote Similarity NPD1374 Approved
0.6275 Remote Similarity NPD1370 Approved
0.6275 Remote Similarity NPD1371 Approved
0.6275 Remote Similarity NPD1373 Approved
0.6273 Remote Similarity NPD9540 Approved
0.6272 Remote Similarity NPD4461 Discontinued
0.6272 Remote Similarity NPD3434 Clinical (unspecified phase)
0.627 Remote Similarity NPD4091 Approved
0.6265 Remote Similarity NPD2470 Clinical (unspecified phase)
0.6264 Remote Similarity NPD5748 Phase 2
0.6258 Remote Similarity NPD5202 Clinical (unspecified phase)
0.6258 Remote Similarity NPD6070 Approved
0.6258 Remote Similarity NPD6069 Approved
0.6257 Remote Similarity NPD6211 Clinical (unspecified phase)
0.6257 Remote Similarity NPD6293 Clinical (unspecified phase)
0.6256 Remote Similarity NPD4982 Discontinued
0.625 Remote Similarity NPD2246 Approved
0.625 Remote Similarity NPD2248 Approved
0.6243 Remote Similarity NPD7088 Discontinued
0.6243 Remote Similarity NPD7441 Clinical (unspecified phase)
0.6242 Remote Similarity NPD1306 Clinical (unspecified phase)
0.6242 Remote Similarity NPD3535 Clinical (unspecified phase)
0.6237 Remote Similarity NPD3995 Approved
0.6237 Remote Similarity NPD3993 Approved
0.6237 Remote Similarity NPD3992 Approved

Structure

External Identifiers

PubChem CID   4474
ChEMBL   CHEMBL1484
ZINC  

Physicochemical Properties

Molecular Weight:  479.21
ALogP:  0.9059
MLogP:  3.33
XLogP:  6.671
# Rotatable Bonds:  16
Polar Surface Area:  111.01
# H-Bond Aceptor:  6
# H-Bond Donor:  1
# Rings:  3
# Heavy Atoms:  35

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Biological Activities  
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