Detailed information for compound 1096728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 651.75 | Formula: C34H45N5O8
  • H donors: 2 H acceptors: 7 LogP: 2.88 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCOC(=O)N1CCN(CC1)C(=O)[C@@H](NC(=O)c1nc(cc(c1)C(=O)N1CCC(CC1)OC)c1ccccc1)CCC(=O)O
  • InChi: 1S/C34H45N5O8/c1-3-4-8-21-47-34(45)39-19-17-38(18-20-39)33(44)27(11-12-30(40)41)36-31(42)29-23-25(22-28(35-29)24-9-6-5-7-10-24)32(43)37-15-13-26(46-2)14-16-37/h5-7,9-10,22-23,26-27H,3-4,8,11-21H2,1-2H3,(H,36,42)(H,40,41)/t27-/m0/s1
  • InChiKey: JPLLYXJQZYZORQ-MHZLTWQESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens purinergic receptor P2Y, G-protein coupled, 12 Starlite/ChEMBL References

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
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.1645 0.5
Echinococcus granulosus lamin 0.0054 0.0815 0.0562
Brugia malayi hypothetical protein 0.0037 0.0268 0.0854
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3134 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.008 0.1645 1
Schistosoma mansoni lamin 0.0054 0.0815 0.191
Loa Loa (eye worm) TAR-binding protein 0.0125 0.3134 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.008 0.1645 0.5
Echinococcus multilocularis tar DNA binding protein 0.0125 0.3134 0.2945
Brugia malayi TAR-binding protein 0.0125 0.3134 1
Entamoeba histolytica hypothetical protein 0.0037 0.0268 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0754 0.05
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3134 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3134 1
Echinococcus granulosus intermediate filament protein 0.0054 0.0815 0.0562
Echinococcus granulosus tar DNA binding protein 0.0125 0.3134 0.2945
Echinococcus multilocularis lamin dm0 0.0054 0.0815 0.0562
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0754 0.05
Entamoeba histolytica hypothetical protein 0.0037 0.0268 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0783 0.2498
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.3134 1
Brugia malayi Probable ClpP-like protease 0.008 0.1645 0.525
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.008 0.1645 0.1415
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0754 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0815 0.2601
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Echinococcus multilocularis lamin 0.0054 0.0815 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3134 1
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.0815 0.2601
Brugia malayi RNA binding protein 0.0125 0.3134 1
Schistosoma mansoni intermediate filament proteins 0.0054 0.0815 0.191
Loa Loa (eye worm) intermediate filament protein 0.0054 0.0815 0.2601
Onchocerca volvulus 0.0054 0.0815 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.008 0.1645 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0049 0.0661 0.1372
Schistosoma mansoni lamin 0.0054 0.0815 0.191
Schistosoma mansoni peptidase Clp (S14 family) 0.008 0.1645 0.4806
Loa Loa (eye worm) hypothetical protein 0.008 0.1645 0.525
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0754 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.0815 0.2601
Echinococcus granulosus lamin dm0 0.0054 0.0815 0.0562
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.3134 1
Brugia malayi intermediate filament protein 0.0054 0.0815 0.2601
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.008 0.1645 0.1415
Onchocerca volvulus 0.0054 0.0815 1
Echinococcus multilocularis tumor protein p63 0.0337 1 1
Entamoeba histolytica hypothetical protein 0.0037 0.0268 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0661 0.2109
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.008 0.1645 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0268 0.5
Echinococcus multilocularis musashi 0.0054 0.0815 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0125 0.3134 1
Loa Loa (eye worm) RNA binding protein 0.0125 0.3134 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.2 nM Displacement of [33P]ADP from human recombinant P2Y12 receptor expressed in CHO cells ChEMBL. 20141147

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

1 literature reference was collected for this gene.

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