Detailed information for compound 401280

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1083.24 | Formula: C53H74N14O11
  • H donors: 12 H acceptors: 10 LogP: -1.7 Rotable bonds: 40
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N)CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)Cc1ccccc1)Cc1ccc(cc1)OC)Cc1ccccc1)CCC(=O)N)CC(=O)N
  • InChi: 1S/C53H74N14O11/c1-78-35-21-19-34(20-22-35)29-39(61-45(70)30-33-14-6-3-7-15-33)48(73)65-40(28-32-12-4-2-5-13-32)49(74)63-37(23-24-43(55)68)47(72)66-41(31-44(56)69)50(75)64-38(16-8-9-25-54)52(77)67-27-11-18-42(67)51(76)62-36(46(57)71)17-10-26-60-53(58)59/h2-7,12-15,19-22,36-42H,8-11,16-18,23-31,54H2,1H3,(H2,55,68)(H2,56,69)(H2,57,71)(H,61,70)(H,62,76)(H,63,74)(H,64,75)(H,65,73)(H,66,72)(H4,58,59,60)/t36-,37-,38-,39+,40-,41-,42?/m0/s1
  • InChiKey: KYPAPLUNBMORJJ-NEVAHUMSSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0192 0.0469 0.0469
Schistosoma mansoni hypothetical protein 0.0124 0.008 0.008
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0208 0.0563 0.0563
Echinococcus granulosus neural cadherin 0.0145 0.0199 0.1855
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Echinococcus multilocularis PAK box P21 Rho binding 0.0124 0.008 0.0745
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0298 0.1075 1
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0192 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Trichomonas vaginalis STE family protein kinase 0.0298 0.1075 1
Brugia malayi Protein kinase domain 0.0298 0.1075 0.1075
Schistosoma mansoni protein kinase 0.0124 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis fibropellin Ia 0.0145 0.0199 0.1855
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Schistosoma mansoni notch 0.0145 0.0199 0.0199
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Echinococcus granulosus protein jagged 2 0.0145 0.0199 0.1855
Loa Loa (eye worm) hypothetical protein 0.0173 0.0364 0.0364
Schistosoma mansoni notch 0.0145 0.0199 0.0199
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis laminin 0.0192 0.0469 0.4365
Schistosoma mansoni hypothetical protein 0.0208 0.0563 0.0563
Schistosoma mansoni hypothetical protein 0.0124 0.008 0.008
Toxoplasma gondii PAN domain-containing protein 0.0595 0.278 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Trichomonas vaginalis STE family protein kinase 0.0298 0.1075 1
Trichomonas vaginalis STE family protein kinase 0.0298 0.1075 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.0062 0.0062
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0124 0.008 0.008
Entamoeba histolytica protein kinase, putative 0.0126 0.0094 0.0141
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0171 0.0352 0.3271
Schistosoma mansoni serine/threonine protein kinase 0.0174 0.0366 0.0366
Schistosoma mansoni notch 0.0145 0.0199 0.0199
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0208 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0173 0.0364 0.0364
Toxoplasma gondii calcium binding egf domain-containing protein 0.0192 0.0469 0.1164
Echinococcus granulosus protein jagged 1 0.0145 0.0199 0.1855
Trichomonas vaginalis conserved hypothetical protein 0.0295 0.1061 0.9857
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Mycobacterium ulcerans hypothetical protein 0.0208 0.0563 0.5
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0298 0.1075 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0145 0.0199 0.1855
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0145 0.0199 0.0199
Echinococcus multilocularis neurogenic locus notch protein 0.0145 0.0199 0.1855
Echinococcus multilocularis notch 0.0145 0.0199 0.1855
Brugia malayi Cadherin domain containing protein 0.0145 0.0199 0.0199
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0208 0.0563 0.5243
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis Mastin 0.0208 0.0563 0.5243
Brugia malayi Calcium binding EGF domain containing protein 0.0145 0.0199 0.0199
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Echinococcus granulosus transmembrane protease serine 3 0.0208 0.0563 0.5243
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Toxoplasma gondii EGF family domain-containing protein 0.0145 0.0199 0.0132
Loa Loa (eye worm) TK/ROR protein kinase 0.0111 0.0008 0.0008
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0124 0.008 0.0745
Echinococcus granulosus neurogenic locus notch protein 0.0145 0.0199 0.1855
Brugia malayi Muscle positioning protein 4 0.0145 0.0199 0.0199
Brugia malayi Trypsin family protein 0.0208 0.0563 0.0563
Trichomonas vaginalis STE family protein kinase 0.0298 0.1075 1
Schistosoma mansoni serine/threonine protein kinase 0.0174 0.0366 0.0366
Echinococcus multilocularis neurogenic locus protein delta 0.0145 0.0199 0.1855
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1856 1 1
Echinococcus granulosus slit 2 protein 0.0145 0.0199 0.1855
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Brugia malayi Trypsin family protein 0.0208 0.0563 0.0563
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0208 0.0563 0.0563
Brugia malayi Calcium binding EGF domain containing protein 0.0145 0.0199 0.0199
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0192 0.0469 0.0469
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) Notch2 0.0145 0.0199 0.0199
Onchocerca volvulus 0.0208 0.0563 0.0563
Schistosoma mansoni ephrin receptor 0.0122 0.007 0.007
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0124 0.008 0.0745
Onchocerca volvulus 0.0208 0.0563 0.0563
Schistosoma mansoni protein kinase 0.0298 0.1075 0.1075
Echinococcus granulosus protein jagged 2 0.0145 0.0199 0.1855
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0174 0.0366 0.0366
Echinococcus granulosus fibropellin Ia 0.0145 0.0199 0.1855
Echinococcus granulosus delta-like protein 1 0.0145 0.0199 0.1855
Toxoplasma gondii PAN domain-containing protein 0.0595 0.278 1
Schistosoma mansoni notch 0.0145 0.0199 0.0199
Echinococcus multilocularis enteropeptidase 0.0208 0.0563 0.5243
Echinococcus multilocularis fibrillin 1 0.0192 0.0469 0.4365
Echinococcus multilocularis glycoprotein Antigen 5 0.0208 0.0563 0.5243
Loa Loa (eye worm) hypothetical protein 0.0192 0.0469 0.0469
Brugia malayi Cadherin domain containing protein 0.0145 0.0199 0.0199
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Schistosoma mansoni notch 0.0145 0.0199 0.0199
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Onchocerca volvulus Slit protein homolog 0.0145 0.0199 0.0199
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0174 0.0366 0.0366
Brugia malayi Fibulin-1 precursor 0.0192 0.0469 0.0469
Echinococcus granulosus Mastin 0.0208 0.0563 0.5243
Echinococcus multilocularis protein jagged 1 0.0145 0.0199 0.1855
Brugia malayi WH1 domain containing protein 0.0124 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Brugia malayi Calcium binding EGF domain containing protein 0.0145 0.0199 0.0199
Brugia malayi GCC2 and GCC3 family protein 0.0173 0.0364 0.0364
Entamoeba histolytica protein kinase, putative 0.0126 0.0094 0.0141
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Brugia malayi P21-Rho-binding domain containing protein 0.0124 0.008 0.008
Echinococcus granulosus PAK box P21 Rho binding 0.0124 0.008 0.0745
Echinococcus granulosus laminin 0.0192 0.0469 0.4365
Echinococcus multilocularis neurogenic locus protein delta 0.0145 0.0199 0.1855
Onchocerca volvulus 0.0208 0.0563 0.0563
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0298 0.1075 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0192 0.0469 0.0469
Echinococcus multilocularis protein jagged 2 0.0145 0.0199 0.1855
Plasmodium falciparum cysteine repeat modular protein 1 0.0139 0.0165 0.5
Toxoplasma gondii calcium binding egf domain-containing protein 0.0192 0.0469 0.1164
Brugia malayi notch-like transmembrane receptor 0.0145 0.0199 0.0199
Echinococcus granulosus enteropeptidase 0.0208 0.0563 0.5243
Onchocerca volvulus 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.1856 1 1
Echinococcus granulosus notch 0.0145 0.0199 0.1855
Trypanosoma cruzi p21-activated kinase 3, putative 0.0174 0.0366 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0208 0.0563 0.5243
Loa Loa (eye worm) hypothetical protein 0.0295 0.1061 0.1061
Brugia malayi hypothetical protein 0.0208 0.0563 0.0563
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0208 0.0563 0.5243
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Echinococcus granulosus protein jagged 1 0.0145 0.0199 0.1855
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) TK/EPH protein kinase 0.0155 0.0259 0.0259
Schistosoma mansoni protein kinase 0.0298 0.1075 0.1075
Onchocerca volvulus Putative cubilin 0.0145 0.0199 0.0199
Echinococcus multilocularis transmembrane protease serine 3 0.0208 0.0563 0.5243
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Brugia malayi P21-Rho-binding domain containing protein 0.0124 0.008 0.008
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis neural cadherin 0.0145 0.0199 0.1855
Entamoeba histolytica p21-activated kinase 0.0298 0.1075 1
Loa Loa (eye worm) hypothetical protein 0.0208 0.0563 0.0563
Onchocerca volvulus Neurogenic locus notch homolog 0.0145 0.0199 0.0199
Onchocerca volvulus 0.1648 0.8807 0.8807
Onchocerca volvulus 0.0145 0.0199 0.0199
Echinococcus multilocularis neurogenic locus notch protein 0.0145 0.0199 0.1855
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1856 1 1
Onchocerca volvulus 0.0799 0.3949 0.3949
Brugia malayi Trypsin family protein 0.0208 0.0563 0.0563
Loa Loa (eye worm) notch protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0208 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis PAK box P21 Rho binding 0.0126 0.0094 0.0875
Onchocerca volvulus 0.0208 0.0563 0.0563
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0192 0.0469 0.0469
Echinococcus multilocularis protein jagged 1 0.0145 0.0199 0.1855
Echinococcus granulosus neurogenic locus protein delta 0.0145 0.0199 0.1855
Schistosoma mansoni protein kinase 0.0126 0.0094 0.0094
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0174 0.0366 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0124 0.008 0.0745
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0208 0.0563 0.0563
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Brugia malayi Trypsin-like protease protein 5 0.0208 0.0563 0.0563
Echinococcus multilocularis slit 2 protein 0.0145 0.0199 0.1855
Loa Loa (eye worm) trypsin family protein 0.0208 0.0563 0.0563
Brugia malayi Calcium binding EGF domain containing protein 0.0192 0.0469 0.0469
Echinococcus multilocularis fat cadherin tumor suppressor 0.0145 0.0199 0.1855
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Schistosoma mansoni cell polarity protein 0.0145 0.0199 0.0199
Onchocerca volvulus 0.0208 0.0563 0.0563
Schistosoma mansoni egf-like domain protein 0.0192 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0208 0.0563 0.0563
Schistosoma mansoni hypothetical protein 0.0145 0.0199 0.0199
Schistosoma mansoni septate junction protein 0.0145 0.0199 0.0199
Leishmania major hypothetical protein, conserved 0.011 0 0.5
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0298 0.1075 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.0495 0.0495
Loa Loa (eye worm) hypothetical protein 0.1856 1 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0208 0.0563 0.0563
Brugia malayi Delta serrate ligand family protein 0.0145 0.0199 0.0199
Entamoeba histolytica protein kinase, putative 0.0298 0.1075 1
Brugia malayi EGF-like domain containing protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0192 0.0469 0.0469
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0208 0.0563 0.0563
Loa Loa (eye worm) hypothetical protein 0.0208 0.0563 0.0563
Brugia malayi Protein kinase domain containing protein 0.0111 0.0008 0.0008
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0126 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0208 0.0563 0.0563
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Brugia malayi serine/threonine-protein kinase PAK 7 0.0126 0.0094 0.0094
Onchocerca volvulus 0.1856 1 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Schistosoma mansoni tyrosine kinase 0.0125 0.0088 0.0088
Echinococcus granulosus neurogenic locus notch protein 0.0145 0.0199 0.1855
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Onchocerca volvulus 0.0173 0.0364 0.0364
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0298 0.1075 1
Onchocerca volvulus 0.0145 0.0199 0.0199
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0192 0.0469 0.0469
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0208 0.0563 0.0563
Onchocerca volvulus Arrow homolog 0.0192 0.0469 0.0469
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0174 0.0366 0.0366
Echinococcus multilocularis ephrin type A receptor 4 A 0.0151 0.0235 0.2182
Onchocerca volvulus 0.0121 0.0062 0.0062
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0208 0.0563 0.5243
Entamoeba histolytica protein kinase, putative 0.0126 0.0094 0.0141
Schistosoma mansoni serine/threonine protein kinase 0.0125 0.0088 0.0088
Schistosoma mansoni hypothetical protein 0.0208 0.0563 0.0563
Schistosoma mansoni hypothetical protein 0.0124 0.008 0.008
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Echinococcus multilocularis neurogenic locus notch protein 4 0.0145 0.0199 0.1855
Schistosoma mansoni cercarial elastase (S01 family) 0.0208 0.0563 0.0563
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0139 0.0165 0.5
Echinococcus granulosus ephrin type A receptor 4 A 0.0151 0.0235 0.2182
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0124 0.008 0.008
Giardia lamblia Kinase, STE STE20 0.0298 0.1075 1
Onchocerca volvulus 0.0145 0.0199 0.0199
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0145 0.0199 0.0199
Echinococcus granulosus glycoprotein Antigen 5 0.0208 0.0563 0.5243
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0174 0.0366 0.2768
Echinococcus multilocularis Tolloid protein 1 0.0192 0.0469 0.4365
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0298 0.1075 1
Schistosoma mansoni slit 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0145 0.0199 0.0199
Echinococcus granulosus Tolloid protein 1 0.0192 0.0469 0.4365
Loa Loa (eye worm) hypothetical protein 0.0173 0.0364 0.0364
Schistosoma mansoni laminin gamma-3 chain 0.0145 0.0199 0.0199
Loa Loa (eye worm) hypothetical protein 0.0192 0.0469 0.0469
Schistosoma mansoni notch 0.0145 0.0199 0.0199

Activities

Activity type Activity value Assay description Source Reference
Effective dose (functional) = 0.083 nM kg-1 Effective dose was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609
Effective dose (functional) > 24 nM kg-1 Effective dose was determined for Vasopressin V2 receptor antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609
pA2 (functional) < 6.5 pA2 value was determined for antidiuretic V2 antagonistic activity in vivo in anesthetized rats pA2 value was determined for antidiuretic V2 antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609
pA2 (functional) = 8.93 pA2 value was determined for Vasopressin V1 receptor antagonistic activity in vivo in anesthetized rats ChEMBL. 2231609
Ratio (binding) > 290 Selectivity ratio of antidiuretic Vasopressin V2 receptor ED /antivasopreessor Vasopressin V2 receptor ED ChEMBL. 2231609

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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