Detailed information for compound 1797651

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 900.037 | Formula: C44H61N13O8
  • H donors: 12 H acceptors: 8 LogP: -1.8 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCNC(=O)CCC(=O)NCCNC(=O)CCC(=O)NCCNC(=O)/N=C(/NCCC[C@@H](C(=O)NCc1ccc(cc1)CNC(=O)N)NC(=O)C(c1ccccc1)c1ccccc1)\N
  • InChi: 1S/C44H61N13O8/c45-21-23-48-35(58)17-18-36(59)49-24-25-50-37(60)19-20-38(61)51-26-27-53-44(65)57-42(46)52-22-7-12-34(40(62)54-28-30-13-15-31(16-14-30)29-55-43(47)64)56-41(63)39(32-8-3-1-4-9-32)33-10-5-2-6-11-33/h1-6,8-11,13-16,34,39H,7,12,17-29,45H2,(H,48,58)(H,49,59)(H,50,60)(H,51,61)(H,54,62)(H,56,63)(H3,47,55,64)(H4,46,52,53,57,65)/t34-/m0/s1
  • InChiKey: KTYNJUNXEIQNGS-UMSFTDKQSA-N  


Substructure search Similarity search

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
Schistosoma mansoni hypothetical protein 0.0191 0.0742 0.0742
Onchocerca volvulus 0.2081 1 1
Mycobacterium leprae Probable lipase LipE 0.0042 0.0011 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0079 0.2152
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2046 0.9828 0.9828
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0107 0.033 0.033
Schistosoma mansoni hypothetical protein 0.0191 0.0742 0.0742
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0888 0.4155 0.4149
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0079 0.0069
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0167 0.0622 0.0612
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 0.0333 0.0333
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0066 0.0066
Giardia lamblia Kinase, PLK 0.0107 0.033 0.0436
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0066 0.0066
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0037 0.0831
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1228 0.5822 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0011 0.0011
Brugia malayi Heterochromatin protein 1 0.0079 0.019 0.5712
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0056 0.0079 0.0069
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0011 0.0011
Brugia malayi serine/threonine-protein kinase plk-2 0.0107 0.033 0.9904
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0066 0.0066
Loa Loa (eye worm) hypothetical protein 0.2081 1 1
Echinococcus multilocularis chromobox protein 1 0.0079 0.019 0.019
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2081 1 1
Schistosoma mansoni 6-phosphofructokinase 0.2081 1 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0011 0.0322
Echinococcus multilocularis mitogen activated protein kinase 3 0.0056 0.0079 0.0079
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Brugia malayi jmjC domain containing protein 0.0108 0.0333 1
Toxoplasma gondii hypothetical protein 0.0057 0.0083 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0056 0.0079 0.0069
Echinococcus granulosus mitogen activated protein kinase 0.0056 0.0079 0.0079
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2081 1 1
Loa Loa (eye worm) heterochromatin protein 1 0.0079 0.019 0.019
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0066 0.0066
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0048 0.0037
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0079 0.0079
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0079 0.2152
Echinococcus granulosus geminin 0.0191 0.0742 0.0742
Schistosoma mansoni serine/threonine protein kinase 0.0107 0.033 0.033
Brugia malayi chromobox protein homolog 3 0.0044 0.0021 0.0626
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0352 0.1531 0.1522
Schistosoma mansoni chromobox protein 0.0079 0.019 0.019
Onchocerca volvulus Serine\/threonine kinase homolog 0.0107 0.033 0.0319
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.0622 0.0612
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2081 1 1
Schistosoma mansoni chromobox protein 0.0079 0.019 0.019
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.006 0.0101 0.009
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0107 0.033 0.0319
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0021 0.001
Echinococcus granulosus mitogen activated protein kinase 3 0.0056 0.0079 0.0079
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0011 0.0011
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0066 0.0066
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2081 1 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0268 0.112 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2046 0.9828 0.9828
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0066 0.0066
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0888 0.4155 0.4149
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0037 0.0831
Loa Loa (eye worm) hypothetical protein 0.2046 0.9828 0.9828
Trypanosoma brucei polo-like protein kinase 0.0107 0.033 0.0319
Schistosoma mansoni jumonji domain containing protein 0.0086 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0011 0.0011
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0066 0.1995
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0352 0.1531 0.1522
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0079 0.2152
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0021 0.0317
Mycobacterium ulcerans hypothetical protein 0.1228 0.5822 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0107 0.033 0.033
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2081 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0066 0.173
Echinococcus multilocularis mitogen activated protein kinase 0.0056 0.0079 0.0079
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0056 0.0079 0.0069
Brugia malayi beta-lactamase family protein 0.0042 0.0011 0.0322
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2046 0.9828 0.9828
Trichomonas vaginalis CMGC family protein kinase 0.0056 0.0079 0.2152
Trichomonas vaginalis chromobox protein, putative 0.0079 0.019 0.5625
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 0.0333 0.0333
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0888 0.4155 0.4149
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0021 0.0317
Schistosoma mansoni hypothetical protein 0.0042 0.0011 0.0011
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0011 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0352 0.1531 0.1522
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0056 0.0079 0.9446
Echinococcus multilocularis chromobox protein 1 0.0079 0.019 0.019
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0029 0.0029
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0107 0.033 0.033
Echinococcus granulosus chromobox protein 1 0.0079 0.019 0.019
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0011 0.0011
Giardia lamblia Hypothetical protein 0.1228 0.5822 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0011 0.0011
Echinococcus granulosus chromobox protein 1 0.0079 0.019 0.019
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.0622 0.0612
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.033 0.0319
Leishmania major mitochondrial DNA polymerase beta 0.0352 0.1531 0.1522
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1228 0.5822 1
Brugia malayi MAP kinase sur-1 0.0056 0.0079 0.2384
Trypanosoma brucei DNA polymerase beta thumb, putative 0.005 0.0048 0.0037
Schistosoma mansoni kinase 0.0055 0.0073 0.0073
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0056 0.0079 0.0069
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.0138 0.0138
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0888 0.4155 0.4149
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0056 0.0079 0.0069
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0066 0.0066
Echinococcus multilocularis geminin 0.0191 0.0742 0.0742
Brugia malayi beta-lactamase family protein 0.0042 0.0011 0.0322
Trypanosoma cruzi polo-like protein kinase, putative 0.0107 0.033 0.0319
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Loa Loa (eye worm) hypothetical protein 0.1193 0.565 0.565
Loa Loa (eye worm) beta-lactamase 0.0042 0.0011 0.0011
Brugia malayi hypothetical protein 0.0042 0.0011 0.0318
Trichomonas vaginalis chromobox protein, putative 0.0079 0.019 0.5625
Giardia lamblia Hypothetical protein 0.1228 0.5822 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0186 0.0714 0.6344
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0081 0.0081
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0037 0.0027
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0011 0.0011
Trichomonas vaginalis CAMK family protein kinase 0.0107 0.033 1
Brugia malayi beta-lactamase 0.0042 0.0011 0.0322
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0066 0.0066
Trypanosoma brucei protein kinase, putative 0.0056 0.0079 0.0069
Entamoeba histolytica serine/threonine protein kinase, putative 0.0107 0.033 0.0549
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0056 0.0079 0.0069
Mycobacterium ulcerans hypothetical protein 0.0186 0.0714 0.1211
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0011 0.5
Loa Loa (eye worm) hypothetical protein 0.0042 0.0011 0.0011
Trichomonas vaginalis CAMK family protein kinase 0.0053 0.0066 0.173
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0029 0.0029
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2046 0.9828 0.9828
Loa Loa (eye worm) hypothetical protein 0.0044 0.0021 0.0021
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0056 0.0079 0.0079
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0048 0.0037
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.005 0.0048 0.0037

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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