Detailed information for compound 1179691

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1186.44 | Formula: C60H91N13O12
  • H donors: 10 H acceptors: 12 LogP: 4.47 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccc(cc1)[N+](=O)[O-])CCC2)C(C)C)CCCN)C(C)C
  • InChi: 1S/C60H91N13O12/c1-34(2)30-43-53(76)67-45(32-38-16-10-9-11-17-38)59(82)71-28-14-20-47(71)55(78)69-49(36(5)6)57(80)64-42(19-13-27-62)52(75)66-44(31-35(3)4)54(77)68-46(33-39-22-24-40(25-23-39)73(84)85)60(83)72-29-15-21-48(72)56(79)70-50(37(7)8)58(81)63-41(18-12-26-61)51(74)65-43/h9-11,16-17,22-25,34-37,41-50H,12-15,18-21,26-33,61-62H2,1-8H3,(H,63,81)(H,64,80)(H,65,74)(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,79)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
  • InChiKey: JMTMSRWWXDABOS-SARDKLJWSA-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 family S12 unassigned peptidase (S12 family) 0.0037 0.1169 0.1611
Schistosoma mansoni hypothetical protein 0.0173 0.7257 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1169 0.1192
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1169 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.1169 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.025 0.0255
Loa Loa (eye worm) hypothetical protein 0.0037 0.1169 0.1192
Onchocerca volvulus 0.0047 0.1626 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.1169 0.1192
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.025 0.0255
Echinococcus multilocularis GPCR, family 2 0.0016 0.025 0.0255
Loa Loa (eye worm) hypothetical protein 0.0035 0.1084 0.1106
Mycobacterium ulcerans hypothetical protein 0.0037 0.1169 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.4718 0.4812
Brugia malayi hypothetical protein 0.023 0.9806 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1169 0.1192
Trichomonas vaginalis esterase, putative 0.0037 0.1169 0.5
Onchocerca volvulus 0.0037 0.1169 0.7189
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.1169 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1169 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.025 0.0344
Toxoplasma gondii ABC1 family protein 0.0037 0.1169 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1616 0.2227
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.1169 0.1192
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1169 0.1611
Loa Loa (eye worm) hypothetical protein 0.023 0.9806 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.025 0.0255
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1616 0.1648
Onchocerca volvulus 0.0037 0.1169 0.7189
Loa Loa (eye worm) hypothetical protein 0.0037 0.1169 0.1192
Loa Loa (eye worm) beta-lactamase 0.0037 0.1169 0.1192
Loa Loa (eye worm) hypothetical protein 0.0051 0.1804 0.1839
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1169 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1169 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.1169 0.1192
Schistosoma mansoni hypothetical protein 0.0016 0.025 0.0344
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1616 0.2227
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1616 0.1648
Schistosoma mansoni hypothetical protein 0.0173 0.7257 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.025 0.0255
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1616 0.1648
Brugia malayi MH2 domain containing protein 0.0116 0.4718 0.4812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1616 0.2227
Mycobacterium leprae conserved hypothetical protein 0.0037 0.1169 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1616 0.1648
Loa Loa (eye worm) hypothetical protein 0.0016 0.025 0.0255
Echinococcus multilocularis geminin 0.0173 0.7257 0.7401
Brugia malayi beta-lactamase 0.0037 0.1169 0.1192
Brugia malayi beta-lactamase family protein 0.0037 0.1169 0.1192
Mycobacterium leprae Probable lipase LipE 0.0037 0.1169 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.1804 0.1839
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.1169 0.1192
Echinococcus granulosus survival motor neuron protein 1 0.023 0.9806 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.1804 0.1839
Schistosoma mansoni hypothetical protein 0.0047 0.1626 0.2241
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1626 0.1659
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.025 0.0255
Mycobacterium ulcerans lipase LipD 0.0037 0.1169 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.1084 0.1494
Echinococcus granulosus GPCR family 2 0.0016 0.025 0.0255
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.1084 0.1106
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.4718 0.4812
Echinococcus multilocularis survival motor neuron protein 1 0.023 0.9806 1
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.1169 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1169 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.025 0.0255
Brugia malayi beta-lactamase family protein 0.0037 0.1169 0.1192
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1616 0.1648
Schistosoma mansoni hypothetical protein 0.0016 0.025 0.0344
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1616 0.1648
Echinococcus granulosus geminin 0.0173 0.7257 0.7401
Schistosoma mansoni survival motor neuron protein 0.0047 0.1626 0.2241
Onchocerca volvulus 0.0037 0.1169 0.7189
Mycobacterium ulcerans beta-lactamase 0.0037 0.1169 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.1804 0.1839
Loa Loa (eye worm) hypothetical protein 0.0037 0.1169 0.1192
Loa Loa (eye worm) hypothetical protein 0.0037 0.1169 0.1192
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1169 0.5
Plasmodium vivax hypothetical protein, conserved 0.0037 0.1169 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1169 0.5
Leishmania major hypothetical protein, conserved 0.0037 0.1169 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.025 0.0344
Brugia malayi Latrophilin receptor protein 2 0.0016 0.025 0.0255

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 64 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after 24 to 96 hrs by well microplate assay ChEMBL. 19674904

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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