Detailed information for compound 914408

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1323.79 | Formula: C60H63ClN20O12S
  • H donors: 12 H acceptors: 14 LogP: -2.05 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C([C@@H](CCNC(=O)c1nc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1sccc1Cl)N)Nc1cn(c(c1)C(=O)Nc1cn(c(n1)C(=O)Nc1cn(c(c1)C(=O)Nc1cn(c(c1)C(=O)NCCCNC(=O)c1cccc(c1)C(=O)O)C)C)C)C
  • InChi: 1S/C60H63ClN20O12S/c1-75-25-34(19-40(75)52(84)64-15-9-14-63-50(82)31-10-8-11-32(18-31)60(92)93)67-54(86)42-23-37(28-77(42)3)70-59(91)49-72-46(30-81(49)7)74-55(87)43-20-33(24-78(43)4)66-51(83)39(62)12-16-65-58(90)48-71-45(29-80(48)6)73-56(88)44-21-35(26-79(44)5)68-53(85)41-22-36(27-76(41)2)69-57(89)47-38(61)13-17-94-47/h8,10-11,13,17-30,39H,9,12,14-16,62H2,1-7H3,(H,63,82)(H,64,84)(H,65,90)(H,66,83)(H,67,86)(H,68,85)(H,69,89)(H,70,91)(H,73,88)(H,74,87)(H,92,93)/t39-/m1/s1
  • InChiKey: PUOYVHMTHOLSEX-LDLOPFEMSA-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 smad 0.0162 0.0451 0.0837
Schistosoma mansoni smad1 5 8 and 0.0162 0.0451 0.0837
Brugia malayi RNA recognition motif domain containing protein 0.1144 0.4678 0.4678
Loa Loa (eye worm) RNA binding protein 0.1144 0.4678 0.4678
Echinococcus multilocularis mothers against decapentaplegic 5 0.0162 0.0451 0.0837
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0103 0.0197 0.1653
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0103 0.0197 0.0284
Brugia malayi MH1 domain containing protein 0.0162 0.0451 0.0451
Brugia malayi Latrophilin receptor protein 2 0.0289 0.0997 0.0997
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0219 0.0694 0.1364
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.1041 0.4233 1
Echinococcus multilocularis tar DNA binding protein 0.1144 0.4678 1
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0296 0.1028 0.1607
Toxoplasma gondii isocitrate dehydrogenase 0.0103 0.0197 0.1653
Loa Loa (eye worm) hypothetical protein 0.0624 0.244 0.244
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0072 0.0065 0.5
Brugia malayi MH1 domain containing protein 0.0162 0.0451 0.0451
Loa Loa (eye worm) MH2 domain-containing protein 0.0072 0.0065 0.0065
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 0.5
Schistosoma mansoni hypothetical protein 0.0289 0.0997 0.202
Echinococcus multilocularis Smad4 0.0162 0.0451 0.0837
Echinococcus granulosus mothers against decapentaplegic 5 0.0162 0.0451 0.0837
Echinococcus granulosus TGF beta signal transducer SmadC 0.0162 0.0451 0.0837
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0219 0.0694 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.0997 0.0997
Schistosoma mansoni hypothetical protein 0.0624 0.244 0.5149
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0333 0.1189 1
Echinococcus granulosus smad 0.0162 0.0451 0.0837
Loa Loa (eye worm) isocitrate dehydrogenase 0.0103 0.0197 0.0197
Brugia malayi RNA binding protein 0.1144 0.4678 0.4678
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0913 0.3684 0.3684
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0333 0.1189 1
Loa Loa (eye worm) TAR-binding protein 0.1144 0.4678 0.4678
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0333 0.1189 1
Entamoeba histolytica hypothetical protein 0.0296 0.1028 0.1607
Echinococcus granulosus Smad4 0.0162 0.0451 0.0837
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 1
Toxoplasma gondii hypothetical protein 0.0115 0.0248 0.2085
Giardia lamblia DNA repair protein RAD52 0.1041 0.4233 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0103 0.0197 0.0284
Echinococcus granulosus tar DNA binding protein 0.1144 0.4678 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0289 0.0997 0.202
Echinococcus multilocularis isocitrate dehydrogenase 0.0103 0.0197 0.0284
Brugia malayi MH1 domain containing protein 0.009 0.0139 0.0139
Loa Loa (eye worm) Smad1 0.0162 0.0451 0.0451
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0103 0.0197 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0289 0.0997 0.0997
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0289 0.0997 0.202
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0115 0.0248 0.2085
Schistosoma mansoni Smad4 0.0162 0.0451 0.0837
Schistosoma mansoni transcription factor LCR-F1 0.0153 0.0414 0.0756
Schistosoma mansoni tar DNA-binding protein 0.1144 0.4678 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0289 0.0997 0.0997
Schistosoma mansoni tar DNA-binding protein 0.1144 0.4678 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0219 0.0694 0.4744
Loa Loa (eye worm) transcription factor SMAD2 0.238 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0333 0.1189 1
Brugia malayi TAR-binding protein 0.1144 0.4678 0.4678
Toxoplasma gondii isocitrate dehydrogenase 0.0103 0.0197 0.1653
Loa Loa (eye worm) hypothetical protein 0.0913 0.3684 0.3684
Schistosoma mansoni smad1 5 8 and 0.0162 0.0451 0.0837
Schistosoma mansoni tar DNA-binding protein 0.1144 0.4678 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0333 0.1189 0.2436
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0289 0.0997 0.202
Brugia malayi latrophilin 2 splice variant baaae 0.0624 0.244 0.244
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0219 0.0694 0.1364
Brugia malayi Calcitonin receptor-like protein seb-1 0.0913 0.3684 0.3684
Schistosoma mansoni hypothetical protein 0.0289 0.0997 0.202
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0103 0.0197 0.0284
Brugia malayi hypothetical protein 0.0153 0.0414 0.0414
Loa Loa (eye worm) hypothetical protein 0.0072 0.0065 0.0065
Loa Loa (eye worm) MH2 domain-containing protein 0.238 1 1
Loa Loa (eye worm) nuclear factor I 0.009 0.0139 0.0139
Brugia malayi Probable ClpP-like protease 0.0333 0.1189 0.1189
Brugia malayi isocitrate dehydrogenase 0.0103 0.0197 0.0197
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0162 0.0451 0.0837
Brugia malayi MH2 domain containing protein 0.0072 0.0065 0.0065
Schistosoma mansoni hypothetical protein 0.0289 0.0997 0.202
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0103 0.0197 0.1653
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0333 0.1189 0.2436
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0153 0.0414 0.0756
Loa Loa (eye worm) MH2 domain-containing protein 0.0162 0.0451 0.0451
Brugia malayi MH1 domain containing protein 0.009 0.0139 0.0139
Schistosoma mansoni smad1 5 8 and 0.0162 0.0451 0.0837
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0103 0.0197 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0913 0.3684 0.3684
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0333 0.1189 0.2436
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0103 0.0197 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0072 0.0065 0.0065
Brugia malayi Isocitrate dehydrogenase 0.0103 0.0197 0.0197
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0219 0.0694 1
Brugia malayi Smad1 0.0162 0.0451 0.0451
Echinococcus multilocularis smad 0.0162 0.0451 0.0837
Brugia malayi mothers against decapentaplegic homolog 3 0.0072 0.0065 0.0065
Schistosoma mansoni hypothetical protein 0.0289 0.0997 0.202
Loa Loa (eye worm) hypothetical protein 0.0333 0.1189 0.1189
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0103 0.0197 0.0284
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0103 0.0197 0.0284
Schistosoma mansoni tar DNA-binding protein 0.1144 0.4678 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0115 0.0248 0.2085
Schistosoma mansoni tar DNA-binding protein 0.1144 0.4678 1
Echinococcus multilocularis GPCR, family 2 0.0289 0.0997 0.202
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1144 0.4678 0.4678
Loa Loa (eye worm) hypothetical protein 0.009 0.0139 0.0139
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0289 0.0997 0.202
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0162 0.0451 0.0837
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0333 0.1189 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0103 0.0197 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0103 0.0197 0.0284
Brugia malayi MH2 domain containing protein 0.0162 0.0451 0.0451
Echinococcus granulosus GPCR family 2 0.0289 0.0997 0.202
Loa Loa (eye worm) MH1 domain-containing protein 0.0162 0.0451 0.0451
Schistosoma mansoni hypothetical protein 0.0153 0.0414 0.0756
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0103 0.0197 1
Brugia malayi MH2 domain containing protein 0.0162 0.0451 0.0451
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0153 0.0414 0.0756

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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