Natural Product: NPC196449

Natural Product ID:  NPC196449
Common Name:   Calcimycin
IUPAC Name:   5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Synonyms:   Calcimycin
Molecular Formula:   C29H37N3O6
Standard InCHIKey:  HIYAVKIYRIFSCZ-CYEMHPAKSA-N
Standard InCHI:  InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
Canonical SMILES:  CNc1ccc2c(c1C(=O)O)nc(o2)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)c1ccc[nH]1)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
NPO8874 Glehnia littoralis Species Apiaceae Eukaryota UNPD*
NPO6069 Leontice thalictroides Species Berberidaceae Eukaryota UNPD*
NPO7950 Cortinellus shiitake NA NA NA UNPD*
NPO4212 Acia weinmanni NA NA NA UNPD*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1.05 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1.32 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1.41 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1000 nM 19734910
NPT6 Organism Plasmodium falciparum Plasmodium falciparum IC50 = 1258.93 nM 19734910
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 15.8 nM PubChem BioAssay data set
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 10000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 1412.5 nM PubChem BioAssay data set
NPT174 Organism Streptococcus Streptococcus EC50 = 128 nM PubChem BioAssay data set
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 3162.3 nM PubChem BioAssay data set
NPT47 Individual Protein ATP-dependent DNA helicase Q1 Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 1000 nM PubChem BioAssay data set
NPT2 Others Unspecified EC50 = 293 nM PubChem BioAssay data set
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 11220.2 nM PubChem BioAssay data set
NPT48 Individual Protein Lysine-specific demethylase 4D-like Homo sapiens Potency = 12589.3 nM PubChem BioAssay data set
NPT1197 Individual Protein Huntingtin Homo sapiens Potency = 891.3 nM PubChem BioAssay data set
NPT1252 Organism Streptococcus sp. 'group A' Streptococcus sp. 'group A' EC50 < 60 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 1258.9 nM PubChem BioAssay data set
NPT312 Organism Saccharomyces cerevisiae Saccharomyces cerevisiae Potency = 18356.4 nM PubChem BioAssay data set
NPT536 Uncleic Acid microRNA 21 Homo sapiens Potency = 7362.1 nM PubChem BioAssay data set
NPT537 Individual Protein Ras-related protein Rab-9A Homo sapiens Potency = 58047.9 nM PubChem BioAssay data set
NPT537 Individual Protein Ras-related protein Rab-9A Homo sapiens Potency = 3981.1 nM PubChem BioAssay data set
NPT93 Individual Protein Survival motor neuron protein Homo sapiens Potency = 8912.5 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 1100 nM PubChem BioAssay data set
NPT442 Individual Protein Ferritin light chain Equus caballus Potency = 35481.3 nM PubChem BioAssay data set
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 501.2 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 1468.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 4466.8 nM PubChem BioAssay data set
NPT50 Individual Protein Tyrosyl-DNA phosphodiesterase 1 Homo sapiens Potency = 6309.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 7079.5 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 22387.2 nM PubChem BioAssay data set
NPT791 Individual Protein Cruzipain Trypanosoma cruzi Potency = 39810.7 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT51 Individual Protein Microtubule-associated protein tau Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT794 Individual Protein Endonuclease 4 Escherichia coli K-12 Potency = 3981.1 nM PubChem BioAssay data set
NPT531 Individual Protein Nuclear receptor ROR-gamma Mus musculus Potency = 1258.9 nM PubChem BioAssay data set
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 19952.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 259.3 nM PubChem BioAssay data set
NPT796 Individual Protein Peripheral myelin protein 22 Homo sapiens Potency = 6012 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 2612.2 nM PubChem BioAssay data set
NPT2 Others Unspecified CC50 = 319 nM PubChem BioAssay data set
NPT483 Individual Protein Prelamin-A/C Homo sapiens Potency = 2818.4 nM PubChem BioAssay data set
NPT54 Individual Protein Nonstructural protein 1 Influenza A virus Potency = 19952.6 nM PubChem BioAssay data set
NPT54 Individual Protein Nonstructural protein 1 Influenza A virus Potency = 8912.5 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 2328.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency = 1122 nM PubChem BioAssay data set
NPT2 Others Unspecified IC50 = 2820 nM PubChem BioAssay data set
NPT55 Individual Protein Putative fructose-1,6-bisphosphate aldolase Giardia intestinalis Potency = 17740.7 nM PubChem BioAssay data set
NPT538 Individual Protein Niemann-Pick C1 protein Homo sapiens Potency = 1122 nM PubChem BioAssay data set
NPT4358 Individual Protein Type-1 angiotensin II receptor Homo sapiens IC50 > 40000 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT282 Individual Protein MAP kinase ERK2 Homo sapiens Potency = 14125.4 nM PubChem BioAssay data set
NPT538 Individual Protein Niemann-Pick C1 protein Homo sapiens Potency = 290928.6 nM PubChem BioAssay data set
NPT58 Individual Protein Bloom syndrome protein Homo sapiens Potency = 15848.9 nM PubChem BioAssay data set
NPT940 Individual Protein Serine/threonine-protein kinase mTOR Homo sapiens Potency = 14689.2 nM PubChem BioAssay data set
NPT151 Individual Protein 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens Potency = 28183.8 nM PubChem BioAssay data set
NPT524 Individual Protein Serine-protein kinase ATM Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT60 Individual Protein Lysosomal alpha-glucosidase Homo sapiens Potency = 35481.3 nM PubChem BioAssay data set
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 7943.3 nM PubChem BioAssay data set
NPT1416 Individual Protein Neuropeptide S receptor Homo sapiens Potency = 1258.9 nM PubChem BioAssay data set
NPT1254 Individual Protein Streptokinase A Streptococcus pyogenes serotype M1 EC50 < 60 nM PubChem BioAssay data set
NPT2 Others Unspecified EC50 = 172 nM PubChem BioAssay data set
NPT2 Others Unspecified EC50 = 267 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency = 1584.9 nM PubChem BioAssay data set
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis MIC = 12500 nM 19786608
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis IC50 = 5210 nM 19786608
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis IC50 = 1040 nM 19786608
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis MIC = 3125 nM 19786608
NPT602 Organism Mycobacterium smegmatis Mycobacterium smegmatis IC50 = 3430 nM 19786608
NPT61 Individual Protein Beta-glucocerebrosidase Homo sapiens Potency 35481.3 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 29081 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 4109.5 nM PubChem BioAssay data set
NPT532 Individual Protein Lysine-specific demethylase 4A Homo sapiens Potency 12589.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3662.6 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 1158.2 nM PubChem BioAssay data set
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency 354.8 nM PubChem BioAssay data set
NPT2892 Individual Protein X-box-binding protein 1 Homo sapiens IC50 = 1410 nM PubChem BioAssay data set
NPT443 Individual Protein Histone acetyltransferase GCN5 Homo sapiens Potency 19952.6 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 37685.8 nM PubChem BioAssay data set
NPT62 Individual Protein 6-phospho-1-fructokinase Trypanosoma brucei Potency 23.9 nM PubChem BioAssay data set
NPT135 Individual Protein Chromobox protein homolog 1 Homo sapiens Potency 6 nM PubChem BioAssay data set
NPT2893 Individual Protein DNA damage-inducible transcript 3 protein Mus musculus IC50 = 160 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 21192.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 104.2 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 2332.3 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 5802.4 nM PubChem BioAssay data set
NPT533 Protein-Protein Interaction Runt-related transcription factor 1/Core-binding factor subunit beta Homo sapiens Potency 39810.7 nM PubChem BioAssay data set
NPT64 Individual Protein ATPase family AAA domain-containing protein 5 Homo sapiens Potency 12990 nM PubChem BioAssay data set
NPT242 Individual Protein Dopamine D1 receptor Homo sapiens Potency 398.1 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency 19011.5 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 29092.9 nM PubChem BioAssay data set
NPT198 Individual Protein Vitamin D receptor Homo sapiens Potency 44668.4 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 3162.3 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 414.7 nM PubChem BioAssay data set
NPT888 Individual Protein 78 kDa glucose-regulated protein Homo sapiens Potency 2930.9 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 1000 nM PubChem BioAssay data set
NPT803 Individual Protein Flap endonuclease 1 Homo sapiens Potency 2993.5 nM PubChem BioAssay data set
NPT1397 Cell Line INS1 Rattus norvegicus AC50 = 2078 nM PubChem BioAssay data set
NPT444 Individual Protein Ubiquitin carboxyl-terminal hydrolase 1 Homo sapiens Potency 46945 nM PubChem BioAssay data set
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 50118.7 nM PubChem BioAssay data set
NPT65 Cell Line HepG2 Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT98 Individual Protein HERG Homo sapiens Potency 3162.3 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 26679.5 nM PubChem BioAssay data set
NPT5114 Individual Protein Beta-galactosidase Escherichia coli EC50 > 40000 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1122 nM PubChem BioAssay data set
NPT698 Individual Protein Regulator of G-protein signaling 4 Homo sapiens Potency 100000 nM PubChem BioAssay data set
NPT6 Organism Plasmodium falciparum Plasmodium falciparum Potency 928.5 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 5011.9 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT71 Cell Line HEK293 Homo sapiens Potency 231 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2908.1 nM PubChem BioAssay data set
NPT519 Cell Line SH-SY5Y Homo sapiens Potency 3162.3 nM PubChem BioAssay data set
NPT918 Individual Protein Heat shock protein HSP 90-alpha Homo sapiens AC50 = 1074 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 707.9 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 25118.9 nM PubChem BioAssay data set
NPT919 Individual Protein HSP90 Plasmodium falciparum 3D7 AC50 = 813 nM PubChem BioAssay data set
NPT7 Individual Protein Thioredoxin reductase 1, cytoplasmic Rattus norvegicus Potency 22387.2 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency 23934.1 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency 7568.6 nM PubChem BioAssay data set
NPT888 Individual Protein 78 kDa glucose-regulated protein Homo sapiens Potency 464.5 nM PubChem BioAssay data set
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency 3013.1 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 4610.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 5011.9 nM PubChem BioAssay data set
NPT100 Individual Protein Glutaminase kidney isoform, mitochondrial Homo sapiens Potency 15848.9 nM PubChem BioAssay data set
NPT156 Individual Protein Sphingomyelin phosphodiesterase Homo sapiens Potency 25118.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2238.7 nM PubChem BioAssay data set
NPT10 Individual Protein Geminin Homo sapiens Potency 8912.5 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 3548.1 nM PubChem BioAssay data set
NPT478 Individual Protein Ataxin-2 Homo sapiens Potency 7079.5 nM PubChem BioAssay data set
NPT101 Individual Protein Glucagon-like peptide 1 receptor Homo sapiens Potency 2238.7 nM PubChem BioAssay data set
NPT159 Individual Protein Aberrant vpr protein Human immunodeficiency virus 1 Potency 12589.3 nM PubChem BioAssay data set
NPT66 Individual Protein Acetylcholinesterase Electrophorus electricus Inhibition = -15.43 % 23062825
NPT67 Individual Protein Cholinesterase Equus caballus Inhibition = -3.34 % 23062825
NPT5115 Individual Protein Ryanodien receptor Spodoptera exigua Activity = 357.5 % 10.1584/jpestics.G08-29
NPT5115 Individual Protein Ryanodien receptor Spodoptera exigua Activity = 157.9 % 10.1584/jpestics.G08-29
NPT2 Others Unspecified Potency 2059.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 183.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 25.9 nM PubChem BioAssay data set
NPT861 Individual Protein Isocitrate dehydrogenase [NADP] cytoplasmic Homo sapiens Potency 1458.1 nM PubChem BioAssay data set
NPT160 Individual Protein TAR DNA-binding protein 43 Homo sapiens Potency 10000 nM PubChem BioAssay data set
NPT920 Individual Protein Alpha-synuclein Homo sapiens Potency 6513.1 nM PubChem BioAssay data set
NPT2552 Individual Protein Calcium-activated potassium channel subunit alpha-1 Homo sapiens Activity = 416 % 23707646
NPT2 Others Unspecified Potency 27282.4 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3548.1 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 1032.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1458.1 nM PubChem BioAssay data set
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 14125.4 nM PubChem BioAssay data set
NPT535 Individual Protein Parathyroid hormone receptor Homo sapiens Potency 28183.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 3981.1 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 2059.6 nM PubChem BioAssay data set
NPT104 Individual Protein Cerebroside-sulfatase Homo sapiens Potency 8492.1 nM PubChem BioAssay data set
NPT78 Individual Protein Beta amyloid A4 protein Homo sapiens Potency 1458.1 nM PubChem BioAssay data set
NPT831 Individual Protein Serine/threonine-protein kinase PLK1 Homo sapiens Potency 18887.6 nM PubChem BioAssay data set
NPT154 Individual Protein Mothers against decapentaplegic homolog 3 Homo sapiens Potency 6513.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2511.9 nM PubChem BioAssay data set
NPT11 Individual Protein Guanine nucleotide-binding protein G(s), subunit alpha Homo sapiens Potency 7943.3 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29092.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2818.4 nM PubChem BioAssay data set
NPT446 Individual Protein Rap guanine nucleotide exchange factor 3 Homo sapiens Potency 79432.8 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 2348.5 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 12589.3 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 NPC196449 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 NPC314222
0.8294 Intermediate Similarity NPC161801
0.8105 Intermediate Similarity NPC196718
0.8105 Intermediate Similarity NPC102593
0.7795 Intermediate Similarity NPC53534
0.7753 Intermediate Similarity NPC152620
0.7743 Intermediate Similarity NPC148889
0.7632 Intermediate Similarity NPC258048
0.7626 Intermediate Similarity NPC15801
0.7549 Intermediate Similarity NPC182222
0.7537 Intermediate Similarity NPC472436
0.7481 Intermediate Similarity NPC316224
0.747 Intermediate Similarity NPC314633
0.745 Intermediate Similarity NPC74360
0.7425 Intermediate Similarity NPC472435
0.7423 Intermediate Similarity NPC240384
0.7406 Intermediate Similarity NPC165964
0.7378 Intermediate Similarity NPC473800
0.7343 Intermediate Similarity NPC216369
0.7341 Intermediate Similarity NPC26543
0.7315 Intermediate Similarity NPC140296
0.731 Intermediate Similarity NPC207620
0.7303 Intermediate Similarity NPC91868
0.7303 Intermediate Similarity NPC63971
0.7297 Intermediate Similarity NPC477112
0.7293 Intermediate Similarity NPC72715
0.7285 Intermediate Similarity NPC169716
0.7283 Intermediate Similarity NPC276657
0.7283 Intermediate Similarity NPC142385
0.7262 Intermediate Similarity NPC288349
0.7262 Intermediate Similarity NPC101350
0.7256 Intermediate Similarity NPC472434
0.7256 Intermediate Similarity NPC78609
0.7252 Intermediate Similarity NPC477549
0.7249 Intermediate Similarity NPC137353
0.7231 Intermediate Similarity NPC260434
0.7228 Intermediate Similarity NPC178858
0.7224 Intermediate Similarity NPC235685
0.7206 Intermediate Similarity NPC478083
0.7203 Intermediate Similarity NPC207686
0.7198 Intermediate Similarity NPC205372
0.719 Intermediate Similarity NPC473833
0.7175 Intermediate Similarity NPC173250
0.7171 Intermediate Similarity NPC212766
0.7171 Intermediate Similarity NPC289423
0.7169 Intermediate Similarity NPC478045
0.7154 Intermediate Similarity NPC208364
0.7154 Intermediate Similarity NPC153452
0.7149 Intermediate Similarity NPC321428
0.7149 Intermediate Similarity NPC193238
0.7148 Intermediate Similarity NPC39370
0.7138 Intermediate Similarity NPC328928
0.7137 Intermediate Similarity NPC184408
0.7137 Intermediate Similarity NPC131885
0.7137 Intermediate Similarity NPC473186
0.7127 Intermediate Similarity NPC208522
0.7121 Intermediate Similarity NPC90019
0.7116 Intermediate Similarity NPC72905
0.7109 Intermediate Similarity NPC288987
0.7109 Intermediate Similarity NPC269270
0.7107 Intermediate Similarity NPC101312
0.7106 Intermediate Similarity NPC475301
0.7106 Intermediate Similarity NPC326930
0.7105 Intermediate Similarity NPC475816
0.71 Intermediate Similarity NPC58209
0.7094 Intermediate Similarity NPC477589
0.7094 Intermediate Similarity NPC477587
0.7093 Intermediate Similarity NPC216612
0.7091 Intermediate Similarity NPC74619
0.709 Intermediate Similarity NPC291609
0.709 Intermediate Similarity NPC188400
0.7087 Intermediate Similarity NPC477979
0.7082 Intermediate Similarity NPC14686
0.7079 Intermediate Similarity NPC475844
0.7077 Intermediate Similarity NPC24370
0.7077 Intermediate Similarity NPC319232
0.7076 Intermediate Similarity NPC471978
0.7075 Intermediate Similarity NPC110182
0.7072 Intermediate Similarity NPC474192
0.7072 Intermediate Similarity NPC475720
0.7072 Intermediate Similarity NPC469554
0.7066 Intermediate Similarity NPC229893
0.7063 Intermediate Similarity NPC123839
0.7063 Intermediate Similarity NPC309845
0.7061 Intermediate Similarity NPC471979
0.7061 Intermediate Similarity NPC470042
0.7052 Intermediate Similarity NPC124300
0.705 Intermediate Similarity NPC478078
0.705 Intermediate Similarity NPC257851
0.7041 Intermediate Similarity NPC477586
0.7041 Intermediate Similarity NPC477590
0.7041 Intermediate Similarity NPC477588
0.7041 Intermediate Similarity NPC168922
0.7041 Intermediate Similarity NPC477585
0.7034 Intermediate Similarity NPC474688
0.7026 Intermediate Similarity NPC160100
0.7023 Intermediate Similarity NPC274640
0.7023 Intermediate Similarity NPC194740
0.702 Intermediate Similarity NPC16066
0.7018 Intermediate Similarity NPC120513
0.7018 Intermediate Similarity NPC13603
0.7016 Intermediate Similarity NPC323969
0.7008 Intermediate Similarity NPC101543
0.7008 Intermediate Similarity NPC49547
0.7 Intermediate Similarity NPC471013
0.7 Intermediate Similarity NPC180668
0.7 Intermediate Similarity NPC122436
0.7 Intermediate Similarity NPC148896
0.6996 Remote Similarity NPC67401
0.6992 Remote Similarity NPC36405
0.6992 Remote Similarity NPC57453
0.6989 Remote Similarity NPC166712
0.6985 Remote Similarity NPC186351
0.6984 Remote Similarity NPC266249
0.6982 Remote Similarity NPC53255
0.6982 Remote Similarity NPC85879
0.6981 Remote Similarity NPC323752
0.698 Remote Similarity NPC476287
0.698 Remote Similarity NPC39500
0.6974 Remote Similarity NPC310618
0.6973 Remote Similarity NPC97746
0.6968 Remote Similarity NPC478006
0.6966 Remote Similarity NPC184680
0.6965 Remote Similarity NPC472285
0.696 Remote Similarity NPC10904
0.6955 Remote Similarity NPC34770
0.6953 Remote Similarity NPC230683
0.6945 Remote Similarity NPC329982
0.6945 Remote Similarity NPC314882
0.6942 Remote Similarity NPC185197
0.6941 Remote Similarity NPC26679
0.6941 Remote Similarity NPC219087
0.694 Remote Similarity NPC470784
0.694 Remote Similarity NPC227824
0.694 Remote Similarity NPC470785
0.694 Remote Similarity NPC315467
0.6926 Remote Similarity NPC8022
0.6926 Remote Similarity NPC473639
0.6926 Remote Similarity NPC470799
0.692 Remote Similarity NPC478080
0.6918 Remote Similarity NPC282346
0.6917 Remote Similarity NPC70155
0.6917 Remote Similarity NPC171787
0.6914 Remote Similarity NPC229348
0.6914 Remote Similarity NPC317752
0.6911 Remote Similarity NPC315804
0.6911 Remote Similarity NPC313804
0.6906 Remote Similarity NPC474701
0.6903 Remote Similarity NPC184225
0.6898 Remote Similarity NPC203373
0.6897 Remote Similarity NPC144452
0.6894 Remote Similarity NPC311906
0.6893 Remote Similarity NPC209981
0.6887 Remote Similarity NPC118228
0.6886 Remote Similarity NPC1608
0.6885 Remote Similarity NPC54066
0.6885 Remote Similarity NPC472099
0.6884 Remote Similarity NPC471015
0.6882 Remote Similarity NPC191489
0.6875 Remote Similarity NPC318299
0.6875 Remote Similarity NPC118940
0.6873 Remote Similarity NPC309919
0.6873 Remote Similarity NPC473188
0.687 Remote Similarity NPC322482
0.6868 Remote Similarity NPC132385
0.6868 Remote Similarity NPC326363
0.6867 Remote Similarity NPC315499
0.6863 Remote Similarity NPC269367
0.6858 Remote Similarity NPC60621
0.6856 Remote Similarity NPC157931
0.6856 Remote Similarity NPC74575
0.6855 Remote Similarity NPC478009
0.6855 Remote Similarity NPC478010
0.6854 Remote Similarity NPC329631
0.6853 Remote Similarity NPC471303
0.685 Remote Similarity NPC475533
0.6846 Remote Similarity NPC298436
0.6844 Remote Similarity NPC314056
0.6844 Remote Similarity NPC100734
0.6844 Remote Similarity NPC88923
0.6844 Remote Similarity NPC315634
0.6842 Remote Similarity NPC217176
0.684 Remote Similarity NPC315491
0.684 Remote Similarity NPC45459
0.6838 Remote Similarity NPC75179
0.6836 Remote Similarity NPC187501
0.6836 Remote Similarity NPC82370
0.6834 Remote Similarity NPC312645
0.6834 Remote Similarity NPC27041
0.6828 Remote Similarity NPC260909
0.6828 Remote Similarity NPC325976
0.6827 Remote Similarity NPC99891
0.6825 Remote Similarity NPC324619
0.6825 Remote Similarity NPC475774
0.6825 Remote Similarity NPC475315
0.6824 Remote Similarity NPC185782
0.6822 Remote Similarity NPC478157
0.682 Remote Similarity NPC132642
0.6809 Remote Similarity NPC472098
0.6808 Remote Similarity NPC96321

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC196449 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
0.7937 Intermediate Similarity NPD3006 Discontinued
0.7795 Intermediate Similarity NPD7853 Phase 2
0.7791 Intermediate Similarity NPD5483 Clinical (unspecified phase)
0.7738 Intermediate Similarity NPD5022 Discontinued
0.7621 Intermediate Similarity NPD4429 Discontinued
0.761 Intermediate Similarity NPD7547 Clinical (unspecified phase)
0.7605 Intermediate Similarity NPD5482 Discontinued
0.7433 Intermediate Similarity NPD2921 Clinical (unspecified phase)
0.739 Intermediate Similarity NPD8279 Clinical (unspecified phase)
0.7346 Intermediate Similarity NPD2951 Discontinued
0.7336 Intermediate Similarity NPD5450 Discontinued
0.7331 Intermediate Similarity NPD2433 Clinical (unspecified phase)
0.732 Intermediate Similarity NPD3945 Discontinued
0.7312 Intermediate Similarity NPD6974 Phase 3
0.729 Intermediate Similarity NPD4958 Clinical (unspecified phase)
0.724 Intermediate Similarity NPD5416 Discontinued
0.7237 Intermediate Similarity NPD6247 Clinical (unspecified phase)
0.7224 Intermediate Similarity NPD4368 Phase 2
0.7222 Intermediate Similarity NPD5293 Phase 2
0.7216 Intermediate Similarity NPD6242 Discontinued
0.7212 Intermediate Similarity NPD6525 Clinical (unspecified phase)
0.7209 Intermediate Similarity NPD3263 Phase 3
0.7209 Intermediate Similarity NPD7603 Discontinued
0.7195 Intermediate Similarity NPD2779 Approved
0.7194 Intermediate Similarity NPD3394 Approved
0.7194 Intermediate Similarity NPD3389 Approved
0.7194 Intermediate Similarity NPD3393 Approved
0.7189 Intermediate Similarity NPD2510 Approved
0.7189 Intermediate Similarity NPD2509 Approved
0.7154 Intermediate Similarity NPD4667 Clinical (unspecified phase)
0.7143 Intermediate Similarity NPD1955 Discontinued
0.7133 Intermediate Similarity NPD7690 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD2121 Clinical (unspecified phase)
0.7097 Intermediate Similarity NPD7924 Phase 2
0.7097 Intermediate Similarity NPD7925 Phase 2
0.7093 Intermediate Similarity NPD6160 Clinical (unspecified phase)
0.7091 Intermediate Similarity NPD3801 Clinical (unspecified phase)
0.7085 Intermediate Similarity NPD8421 Discontinued
0.7082 Intermediate Similarity NPD7180 Phase 3
0.7082 Intermediate Similarity NPD5850 Phase 3
0.7077 Intermediate Similarity NPD5640 Discontinued
0.7073 Intermediate Similarity NPD2778 Approved
0.707 Intermediate Similarity NPD5532 Phase 2
0.7065 Intermediate Similarity NPD6531 Approved
0.7065 Intermediate Similarity NPD6530 Approved
0.7052 Intermediate Similarity NPD7022 Phase 2
0.7048 Intermediate Similarity NPD4558 Phase 2
0.7036 Intermediate Similarity NPD7470 Discontinued
0.7036 Intermediate Similarity NPD7393 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD8356 Approved
0.7007 Intermediate Similarity NPD8370 Discontinued
0.7007 Intermediate Similarity NPD4926 Clinical (unspecified phase)
0.7004 Intermediate Similarity NPD5632 Approved
0.6996 Remote Similarity NPD7589 Clinical (unspecified phase)
0.6985 Remote Similarity NPD8430 Approved
0.6985 Remote Similarity NPD7994 Phase 2
0.6957 Remote Similarity NPD6961 Discontinued
0.6953 Remote Similarity NPD5417 Clinical (unspecified phase)
0.6947 Remote Similarity NPD8289 Discontinued
0.6932 Remote Similarity NPD4898 Clinical (unspecified phase)
0.6932 Remote Similarity NPD5479 Discontinued
0.6932 Remote Similarity NPD1659 Phase 1
0.6931 Remote Similarity NPD8091 Phase 3
0.6929 Remote Similarity NPD4454 Phase 2
0.6926 Remote Similarity NPD5612 Discontinued
0.6926 Remote Similarity NPD6716 Phase 1
0.692 Remote Similarity NPD7268 Clinical (unspecified phase)
0.6917 Remote Similarity NPD4373 Phase 2
0.6914 Remote Similarity NPD7885 Phase 2
0.6914 Remote Similarity NPD7886 Phase 2
0.6898 Remote Similarity NPD8101 Phase 3
0.6897 Remote Similarity NPD6824 Clinical (unspecified phase)
0.6889 Remote Similarity NPD6790 Phase 1
0.6885 Remote Similarity NPD8479 Phase 2
0.6884 Remote Similarity NPD6252 Clinical (unspecified phase)
0.6882 Remote Similarity NPD7708 Approved
0.688 Remote Similarity NPD7031 Phase 1
0.6868 Remote Similarity NPD4894 Discontinued
0.6868 Remote Similarity NPD4952 Phase 3
0.6854 Remote Similarity NPD6741 Clinical (unspecified phase)
0.6854 Remote Similarity NPD7558 Phase 2
0.685 Remote Similarity NPD7467 Discontinued
0.6848 Remote Similarity NPD3794 Approved
0.6848 Remote Similarity NPD7859 Phase 2
0.6848 Remote Similarity NPD3795 Approved
0.6844 Remote Similarity NPD7803 Approved
0.6842 Remote Similarity NPD1467 Approved
0.6842 Remote Similarity NPD1505 Phase 2
0.6842 Remote Similarity NPD1466 Phase 3
0.6842 Remote Similarity NPD1867 Approved
0.6842 Remote Similarity NPD7284 Clinical (unspecified phase)
0.684 Remote Similarity NPD484 Approved
0.6838 Remote Similarity NPD3507 Phase 2
0.6836 Remote Similarity NPD5475 Discontinued
0.6836 Remote Similarity NPD6567 Clinical (unspecified phase)
0.6836 Remote Similarity NPD3809 Discontinued
0.6834 Remote Similarity NPD7823 Clinical (unspecified phase)
0.6831 Remote Similarity NPD8363 Approved
0.6831 Remote Similarity NPD8364 Approved
0.683 Remote Similarity NPD5559 Phase 2
0.6828 Remote Similarity NPD8460 Approved
0.6828 Remote Similarity NPD8459 Approved
0.6827 Remote Similarity NPD772 Phase 3
0.6825 Remote Similarity NPD6276 Discontinued
0.6823 Remote Similarity NPD2311 Clinical (unspecified phase)
0.6823 Remote Similarity NPD8463 Approved
0.6822 Remote Similarity NPD7538 Clinical (unspecified phase)
0.6821 Remote Similarity NPD5116 Phase 1
0.6815 Remote Similarity NPD4394 Clinical (unspecified phase)
0.6809 Remote Similarity NPD5866 Approved
0.6809 Remote Similarity NPD7069 Discontinued
0.6806 Remote Similarity NPD8466 Approved
0.6806 Remote Similarity NPD8465 Approved
0.6806 Remote Similarity NPD8467 Approved
0.6805 Remote Similarity NPD6199 Discontinued
0.6801 Remote Similarity NPD1483 Discontinued
0.68 Remote Similarity NPD4369 Phase 2
0.6798 Remote Similarity NPD3947 Discontinued
0.6792 Remote Similarity NPD4845 Discontinued
0.6788 Remote Similarity NPD8100 Phase 3
0.6786 Remote Similarity NPD7955 Approved
0.6786 Remote Similarity NPD7956 Approved
0.6783 Remote Similarity NPD8365 Clinical (unspecified phase)
0.6775 Remote Similarity NPD3986 Discontinued
0.6765 Remote Similarity NPD7417 Discontinued
0.676 Remote Similarity NPD5018 Phase 3
0.6754 Remote Similarity NPD4885 Approved
0.6749 Remote Similarity NPD6456 Discontinued
0.6747 Remote Similarity NPD8429 Approved
0.6747 Remote Similarity NPD8428 Approved
0.6747 Remote Similarity NPD8427 Approved
0.6743 Remote Similarity NPD7395 Discontinued
0.6742 Remote Similarity NPD5801 Clinical (unspecified phase)
0.674 Remote Similarity NPD3322 Phase 1
0.6734 Remote Similarity NPD1038 Approved
0.6732 Remote Similarity NPD4033 Approved
0.6732 Remote Similarity NPD4038 Approved
0.6732 Remote Similarity NPD31 Approved
0.6732 Remote Similarity NPD4122 Approved
0.6732 Remote Similarity NPD4036 Approved
0.6732 Remote Similarity NPD4034 Approved
0.6732 Remote Similarity NPD4037 Approved
0.6732 Remote Similarity NPD4039 Approved
0.6732 Remote Similarity NPD32 Approved
0.6732 Remote Similarity NPD4035 Approved
0.6729 Remote Similarity NPD5040 Clinical (unspecified phase)
0.6729 Remote Similarity NPD4086 Phase 1
0.6725 Remote Similarity NPD5922 Phase 3
0.6712 Remote Similarity NPD8425 Approved
0.6712 Remote Similarity NPD8426 Approved
0.6705 Remote Similarity NPD3326 Clinical (unspecified phase)
0.6703 Remote Similarity NPD8358 Approved
0.6702 Remote Similarity NPD4442 Phase 2
0.6691 Remote Similarity NPD7796 Approved
0.6691 Remote Similarity NPD7797 Approved
0.6679 Remote Similarity NPD5924 Discontinued
0.6679 Remote Similarity NPD8102 Discontinued
0.6679 Remote Similarity NPD2011 Clinical (unspecified phase)
0.6679 Remote Similarity NPD8405 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5908 Clinical (unspecified phase)
0.6655 Remote Similarity NPD6495 Clinical (unspecified phase)
0.6654 Remote Similarity NPD4343 Phase 1
0.6654 Remote Similarity NPD4344 Clinical (unspecified phase)
0.6654 Remote Similarity NPD3402 Phase 1
0.6654 Remote Similarity NPD8372 Clinical (unspecified phase)
0.6653 Remote Similarity NPD5003 Discontinued
0.6644 Remote Similarity NPD7053 Clinical (unspecified phase)
0.6642 Remote Similarity NPD6209 Approved
0.6642 Remote Similarity NPD6964 Approved
0.6642 Remote Similarity NPD6963 Approved
0.6641 Remote Similarity NPD8326 Phase 3
0.6641 Remote Similarity NPD5067 Phase 2
0.6641 Remote Similarity NPD8327 Clinical (unspecified phase)
0.6641 Remote Similarity NPD4989 Phase 2
0.6641 Remote Similarity NPD8325 Phase 3
0.6641 Remote Similarity NPD5066 Phase 2
0.6632 Remote Similarity NPD5459 Phase 2
0.663 Remote Similarity NPD3962 Phase 2
0.663 Remote Similarity NPD3959 Phase 2
0.663 Remote Similarity NPD6263 Clinical (unspecified phase)
0.6629 Remote Similarity NPD3783 Clinical (unspecified phase)
0.6629 Remote Similarity NPD1996 Discontinued
0.6629 Remote Similarity NPD3280 Approved
0.662 Remote Similarity NPD7862 Clinical (unspecified phase)
0.6619 Remote Similarity NPD8247 Approved
0.6619 Remote Similarity NPD8246 Approved
0.6618 Remote Similarity NPD5469 Phase 3
0.6616 Remote Similarity NPD7878 Phase 2
0.6616 Remote Similarity NPD3354 Phase 2
0.6615 Remote Similarity NPD8097 Phase 3
0.6615 Remote Similarity NPD8096 Phase 3
0.6614 Remote Similarity NPD5512 Phase 3
0.6607 Remote Similarity NPD5857 Phase 3
0.6605 Remote Similarity NPD4460 Clinical (unspecified phase)
0.6604 Remote Similarity NPD3259 Approved
0.6604 Remote Similarity NPD6298 Discontinued
0.6604 Remote Similarity NPD4923 Phase 1
0.6603 Remote Similarity NPD8160 Phase 2
0.6602 Remote Similarity NPD1166 Clinical (unspecified phase)
0.6601 Remote Similarity NPD3825 Phase 3

Structure

External Identifiers

PubChem CID   11957499
ChEMBL   CHEMBL1256686
ZINC  

Physicochemical Properties

Molecular Weight:  523.27
ALogP:  -1.3482
MLogP:  3.66
XLogP:  4.488
# Rotatable Bonds:  13
Polar Surface Area:  126.68
# H-Bond Aceptor:  8
# H-Bond Donor:  3
# Rings:  5
# Heavy Atoms:  38

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