Detailed information for compound 1188323

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1223.47 | Formula: C58H94N16O13
  • H donors: 18 H acceptors: 13 LogP: -2.8 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)Cc1ccc(cc1)c1ccccc1)CCN
  • InChi: 1S/C58H94N16O13/c1-31(2)28-44-55(84)68-39(17-23-60)49(78)67-42(20-26-63)54(83)73-47(33(5)75)57(86)64-27-21-43(52(81)66-40(18-24-61)51(80)71-45(29-32(3)4)56(85)72-44)69-50(79)41(19-25-62)70-58(87)48(34(6)76)74-53(82)38(16-22-59)65-46(77)30-35-12-14-37(15-13-35)36-10-8-7-9-11-36/h7-15,31-34,38-45,47-48,75-76H,16-30,59-63H2,1-6H3,(H,64,86)(H,65,77)(H,66,81)(H,67,78)(H,68,84)(H,69,79)(H,70,87)(H,71,80)(H,72,85)(H,73,83)(H,74,82)/t33-,34-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+/m1/s1
  • InChiKey: JJKFYBLBABGSRE-QIGGFAIFSA-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
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0069 0.125 0.125
Loa Loa (eye worm) TAR-binding protein 0.0068 0.1207 0.204
Brugia malayi Pre-SET motif family protein 0.0031 0.0125 0.0058
Schistosoma mansoni hypothetical protein 0.0066 0.1153 0.2023
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0125 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0191 0.4868 0.4868
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0115 0.2608 0.2608
Loa Loa (eye worm) hypothetical protein 0.0055 0.0836 0.1414
Echinococcus granulosus tar DNA binding protein 0.0068 0.1207 0.1207
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0773 0.1275
Loa Loa (eye worm) hypothetical protein 0.0086 0.1747 0.2952
Schistosoma mansoni zinc finger protein 0.0063 0.1053 0.1825
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0867 0.1465
Loa Loa (eye worm) bromodomain containing protein 0.0056 0.0871 0.1473
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0069 0.125 0.1862
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0069 0.125 0.125
Brugia malayi Pre-SET motif family protein 0.0219 0.5701 0.9003
Brugia malayi PHD-finger family protein 0.008 0.156 0.236
Trypanosoma brucei ISWI complex protein 0.0049 0.0646 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.3638 0.615
Brugia malayi Latrophilin receptor protein 2 0.0069 0.125 0.1862
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1207 0.2128
Echinococcus granulosus lamin 0.0056 0.0867 0.0867
Loa Loa (eye worm) RNA binding protein 0.0068 0.1207 0.204
Echinococcus multilocularis lamin 0.0056 0.0867 0.0867
Echinococcus granulosus fetal alzheimer antigen falz 0.0072 0.1335 0.1335
Echinococcus granulosus lamin dm0 0.0056 0.0867 0.0867
Brugia malayi Bromodomain containing protein 0.0122 0.2833 0.4402
Schistosoma mansoni lamin 0.0056 0.0867 0.1459
Schistosoma mansoni hypothetical protein 0.0069 0.125 0.2212
Echinococcus multilocularis lamin dm0 0.0056 0.0867 0.0867
Brugia malayi Calcitonin receptor-like protein seb-1 0.0218 0.5697 0.8996
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1207 0.2128
Schistosoma mansoni intermediate filament proteins 0.0056 0.0867 0.1459
Loa Loa (eye worm) hypothetical protein 0.0226 0.5916 1
Loa Loa (eye worm) hypothetical protein 0.013 0.3065 0.5181
Onchocerca volvulus 0.0056 0.0867 0.1146
Onchocerca volvulus 0.0056 0.0867 0.1146
Brugia malayi intermediate filament protein 0.0056 0.0867 0.1248
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0867 0.1248
Loa Loa (eye worm) hypothetical protein 0.0069 0.125 0.2112
Loa Loa (eye worm) hypothetical protein 0.0136 0.3246 0.5488
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0218 0.5697 0.8996
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.1207 0.204
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0867 0.1465
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0069 0.125 0.125
Echinococcus granulosus zinc finger protein 0.0063 0.1053 0.1053
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1207 0.2128
Plasmodium vivax SET domain protein, putative 0.0031 0.0125 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0072 0.1335 0.1335
Echinococcus granulosus GPCR family 2 0.0069 0.125 0.125
Schistosoma mansoni hypothetical protein 0.0049 0.0646 0.1025
Loa Loa (eye worm) hypothetical protein 0.0056 0.0867 0.1465
Schistosoma mansoni bromodomain containing protein 0.0202 0.5208 1
Brugia malayi latrophilin 2 splice variant baaae 0.0149 0.3638 0.5694
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0072 0.1335 0.238
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0115 0.2608 0.2608
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0086 0.1747 0.319
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0191 0.4868 0.4868
Loa Loa (eye worm) latrophilin receptor protein 2 0.0069 0.125 0.2112
Echinococcus granulosus intermediate filament protein 0.0056 0.0867 0.0867
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1207 0.2128
Schistosoma mansoni lamin 0.0056 0.0867 0.1459
Brugia malayi RNA binding protein 0.0068 0.1207 0.1793
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.299 0.5054
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0089 0.015
Echinococcus multilocularis zinc finger protein 0.0063 0.1053 0.1053
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0125 0.0125
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0091 0.0091
Echinococcus granulosus histone lysine methyltransferase setb 0.0086 0.1747 0.1747
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.299 0.5054
Loa Loa (eye worm) hypothetical protein 0.0123 0.284 0.48
Echinococcus multilocularis tar DNA binding protein 0.0068 0.1207 0.1207
Schistosoma mansoni hypothetical protein 0.0069 0.125 0.2212
Onchocerca volvulus 0.0053 0.0773 0.1001
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0218 0.5697 0.9629
Schistosoma mansoni methyl-cpg binding protein mbd 0.0054 0.0813 0.1353
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0086 0.1747 0.1747
Trichomonas vaginalis set domain proteins, putative 0.0249 0.66 0.5
Echinococcus multilocularis musashi 0.0056 0.0867 0.0867
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.1207 0.1793
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0086 0.1747 0.319
Loa Loa (eye worm) hypothetical protein 0.0053 0.0773 0.1307
Schistosoma mansoni zinc finger protein 0.0049 0.0646 0.1025
Brugia malayi Bromodomain containing protein 0.0239 0.6323 1
Schistosoma mansoni methyl-cpg binding protein mbd 0.0054 0.0813 0.1353
Brugia malayi TAR-binding protein 0.0068 0.1207 0.1793
Onchocerca volvulus 0.0249 0.66 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.5701 0.9637
Trypanosoma cruzi ISWI complex protein 0.0049 0.0646 0.5
Brugia malayi MH2 domain containing protein 0.0128 0.299 0.4654
Trypanosoma cruzi ISWI complex protein 0.0049 0.0646 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1207 0.2128
Echinococcus multilocularis GPCR, family 2 0.0069 0.125 0.125
Schistosoma mansoni hypothetical protein 0.0069 0.125 0.2212
Loa Loa (eye worm) PHD-finger family protein 0.0066 0.1153 0.1949
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0054 0.0813 0.0813
Loa Loa (eye worm) hypothetical protein 0.0218 0.5697 0.9629
Schistosoma mansoni hypothetical protein 0.0149 0.3638 0.6911
Leishmania major hypothetical protein, conserved 0.0049 0.0646 0.5
Echinococcus granulosus methyl CpG binding domain protein 2 0.0054 0.0813 0.0813
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0069 0.125 0.125
Schistosoma mansoni hypothetical protein 0.0069 0.125 0.2212

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1 nmol/ml Antimicrobial activity against Escherichia coli ChEMBL. 19874036

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

No literature references available for this target.

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