Detailed information for compound 1178402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 678.82 | Formula: C30H42N6O8S2
  • H donors: 8 H acceptors: 7 LogP: -1.57 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 3
  • SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CSSc1ccc(cc1)OC)N)Cc1ccc(cc1)O)C
  • InChi: 1S/C30H42N6O8S2/c1-18(27(39)35-24(30(42)43)5-3-4-14-31)34-26(38)16-33-29(41)25(15-19-6-8-20(37)9-7-19)36-28(40)23(32)17-45-46-22-12-10-21(44-2)11-13-22/h6-13,18,23-25,37H,3-5,14-17,31-32H2,1-2H3,(H,33,41)(H,34,38)(H,35,39)(H,36,40)(H,42,43)/t18-,23-,24-,25-/m0/s1
  • InChiKey: KWDYHAVDCZWPPW-MGKKLRQFSA-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
Brugia malayi MH2 domain containing protein 0.0017 0.0026 0.0082
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0019 0.0302
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.0696 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.015 0.1941
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0274 0.0874
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0019 0.001
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.01 0.1145 0.3649
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0041 0.0354 0.0336
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.015 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0735 0.0727
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0041 0.0354 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0489 0.0481
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.0354 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0175 0.0157
Loa Loa (eye worm) hypothetical protein 0.0041 0.0354 0.1129
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.001
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0033 0.0024
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0696 0.0688
Echinococcus granulosus ubiquitin specific protease 41 0.0041 0.0354 0.0336
Brugia malayi MH2 domain containing protein 0.0247 0.3137 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0019 0.0302
Schistosoma mansoni smad 0.0017 0.0026 0.0017
Onchocerca volvulus 0.0051 0.0489 1
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0033 0.0014
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0019 0.0059
Schistosoma mansoni zinc finger protein 0.002 0.0067 0.0059
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0175 0.0557
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.015 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0041 0.0354 0.5028
Loa Loa (eye worm) hypothetical protein 0.0051 0.0495 0.1576
Echinococcus granulosus tar DNA binding protein 0.0069 0.0735 0.0717
Loa Loa (eye worm) MH2 domain-containing protein 0.0247 0.3137 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0696 0.5
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0735 0.0727
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.0354 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0033 0.0024
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0735 0.2342
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0696 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0019 0.0302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.1145 0.1137
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.015 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0041 0.0354 0.5
Echinococcus granulosus tumor protein p63 0.0349 0.4518 0.4508
Brugia malayi MH1 domain containing protein 0.0017 0.0026 0.0082
Schistosoma mansoni smad1 5 8 and 0.0017 0.0026 0.0017
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.001
Schistosoma mansoni hypothetical protein 0.0035 0.0274 0.0266
Loa Loa (eye worm) hypothetical protein 0.0041 0.0358 0.1141
Schistosoma mansoni smad1 5 8 and 0.0017 0.0026 0.0017
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0026 0.0007
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0041 0.0354 0.0336
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0108 0.009
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.1145 0.1128
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.0696 0.0679
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0354 0.5
Echinococcus multilocularis ubiquitin specific protease 41 0.0041 0.0354 0.0336
Brugia malayi hypothetical protein 0.0026 0.015 0.0479
Brugia malayi MH1 domain containing protein 0.0017 0.0026 0.0082
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0026 0.0017
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0041 0.0354 0.1129
Brugia malayi hypothetical protein 0.0017 0.0026 0.0081
Loa Loa (eye worm) hypothetical protein 0.0051 0.0489 0.1559
Echinococcus granulosus smad 0.0017 0.0026 0.0007
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0735 0.2342
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.1145 0.1137
Loa Loa (eye worm) RNA binding protein 0.0069 0.0735 0.2342
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0019 0.0059
Brugia malayi TAR-binding protein 0.0069 0.0735 0.2342
Loa Loa (eye worm) transcription factor SMAD2 0.0247 0.3137 1
Echinococcus granulosus Smad4 0.0017 0.0026 0.0007
Echinococcus granulosus zinc finger protein 0.002 0.0067 0.0049
Leishmania major hypothetical protein, conserved 0.0026 0.015 0.2063
Echinococcus granulosus lamin 0.0028 0.0175 0.0157
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0619 0.0601
Loa Loa (eye worm) hypothetical protein 0.0043 0.0384 0.1225
Loa Loa (eye worm) hypothetical protein 0.0072 0.077 0.2455
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0495 0.1576
Echinococcus multilocularis lamin dm0 0.0028 0.0175 0.0157
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0334 0.0326
Brugia malayi PHD-finger family protein 0.0025 0.0141 0.0448
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0735 0.0727
Echinococcus granulosus lamin dm0 0.0028 0.0175 0.0157
Echinococcus multilocularis smad 0.0017 0.0026 0.0007
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0026 0.0007
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0175 0.0557
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0735 0.2342
Brugia malayi Bromodomain containing protein 0.0076 0.0829 0.2642
Brugia malayi isocitrate dehydrogenase 0.0016 0.0019 0.006
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.001
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0041 0.0354 0.0346
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0334 0.0316
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.1145 0.1128
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0019 0.0302
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0019 0.006
Echinococcus multilocularis Smad4 0.0017 0.0026 0.0007
Schistosoma mansoni Smad4 0.0017 0.0026 0.0017
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.0696 0.0688
Echinococcus multilocularis lamin 0.0028 0.0175 0.0157
Loa Loa (eye worm) Smad1 0.0017 0.0026 0.0082
Loa Loa (eye worm) hypothetical protein 0.0035 0.0274 0.0874
Brugia malayi RNA binding protein 0.0069 0.0735 0.2342
Schistosoma mansoni lamin 0.0028 0.0175 0.0167
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.01 0.1145 0.1128
Brugia malayi Bromodomain containing protein 0.0039 0.0325 0.1035
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.0696 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.01 0.1145 0.1128
Echinococcus multilocularis tumor protein p63 0.0349 0.4518 0.4508
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0735 0.0727
Schistosoma mansoni hypothetical protein 0.004 0.0334 0.0326
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.0696 1
Brugia malayi MH2 domain containing protein 0.0017 0.0026 0.0082
Schistosoma mansoni hypothetical protein 0.0016 0.0019 0.001
Echinococcus multilocularis musashi 0.0028 0.0175 0.0157
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0041 0.0131
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0108 0.009
Schistosoma mansoni lamin 0.0028 0.0175 0.0167
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0108 0.01
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0175 0.0557
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0495 0.1576
Brugia malayi Smad1 0.0017 0.0026 0.0082
Echinococcus multilocularis zinc finger protein 0.002 0.0067 0.0049
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.015 0.4103
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0019 0.0059
Loa Loa (eye worm) hypothetical protein 0.0028 0.0175 0.0557
Loa Loa (eye worm) hypothetical protein 0.0027 0.0168 0.0536
Loa Loa (eye worm) hypothetical protein 0.0039 0.0326 0.1038
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0041 0.0354 0.0346
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0041 0.0354 0.0336
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0033 0.0014
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0033 0.0024
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.015 0.4103
Schistosoma mansoni hypothetical protein 0.0021 0.0082 0.0073
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0041 0.0354 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0292 0.0274
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.01 0.1145 0.1137
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0041 0.0354 0.0336
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0292 0.0274
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0619 0.0601
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0026 0.0007
Loa Loa (eye worm) hypothetical protein 0.0016 0.0019 0.0059
Brugia malayi hypothetical protein 0.004 0.0334 0.1065
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0735 0.0717
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.0696 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0082 0.0261
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0033 0.0014
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0019 0.0152
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0026 0.0007
Schistosoma mansoni smad1 5 8 and 0.0017 0.0026 0.0017
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0334 0.0316
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0495 0.1576
Loa Loa (eye worm) hypothetical protein 0.0017 0.0033 0.0104
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.01 0.1145 0.3649
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0019 0.006
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0026 0.0082
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.0696 0.0679
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.015 0.4103
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0735 0.0727
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0033 0.0024
Loa Loa (eye worm) hypothetical protein 0.0026 0.015 0.0479
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0041 0.0354 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0026 0.0082
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0041 0.0354 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0033 0.0014
Brugia malayi intermediate filament protein 0.0028 0.0175 0.0557
Schistosoma mansoni intermediate filament proteins 0.0028 0.0175 0.0167
Schistosoma mansoni bromodomain containing protein 0.0064 0.0668 0.066

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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