Detailed information for compound 348828

Basic information

Technical information
  • TDR Targets ID: 348828
  • Name: 4-[2-benzamido-4-[2-(2,4-dichlorophenyl)ethyl carbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-car boxamide
  • MW: 582.521 | Formula: C30H33Cl2N5O3
  • H donors: 3 H acceptors: 3 LogP: 5.19 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCNC(=O)N1CCCN(CC1)c1ccc(cc1NC(=O)c1ccccc1)C(=O)NCCc1ccc(cc1Cl)Cl
  • InChi: 1S/C30H33Cl2N5O3/c1-2-33-30(40)37-16-6-15-36(17-18-37)27-12-10-23(19-26(27)35-29(39)22-7-4-3-5-8-22)28(38)34-14-13-21-9-11-24(31)20-25(21)32/h3-5,7-12,19-20H,2,6,13-18H2,1H3,(H,33,40)(H,34,38)(H,35,39)
  • InChiKey: LSTXGXSDYYPUFO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-benzamido-4-[[2-(2,4-dichlorophenyl)ethylamino]-oxomethyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
  • 4-[2-(benzoylamino)-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
  • 4-[4-[[2-(2,4-dichlorophenyl)ethylamino]-oxomethyl]-2-[(oxo-phenylmethyl)amino]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide
  • 4-[4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]-2-(phenylcarbonylamino)phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) receptor 3 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
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0065 1 1
Brugia malayi TAR-binding protein 0.0062 0.9331 0.9331
Echinococcus granulosus tar DNA binding protein 0.0062 0.9331 0.8927
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.3765 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.3765 0.5
Echinococcus granulosus transcription factor Dp 1 0.0037 0.4038 0.0439
Loa Loa (eye worm) inositol-1 0.0036 0.3765 0.3765
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 1 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.9331 0.9331
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.3765 0.5
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0065 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.9331 0.8927
Schistosoma mansoni tar DNA-binding protein 0.0062 0.9331 0.8927
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0065 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3765 0.3765
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.3765 0.5
Echinococcus multilocularis tar DNA binding protein 0.0062 0.9331 0.8927
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.3765 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.9331 0.9331
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.4038 0.0439
Schistosoma mansoni tar DNA-binding protein 0.0062 0.9331 0.8927
Brugia malayi Inositol-1 0.0036 0.3765 0.3765
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0065 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.3765 0.5
Brugia malayi RNA binding protein 0.0062 0.9331 0.9331
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3765 0.3765
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3765 0.3765
Schistosoma mansoni tar DNA-binding protein 0.0062 0.9331 0.8927
Schistosoma mansoni tar DNA-binding protein 0.0062 0.9331 0.8927
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.3765 0.3765
Loa Loa (eye worm) TAR-binding protein 0.0062 0.9331 0.9331
Loa Loa (eye worm) RNA binding protein 0.0062 0.9331 0.9331
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0065 1 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0065 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.2935 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0065 1 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0032 0.2935 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.07 uM Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5 ChEMBL. 16213722
IC50 (functional) = 0.07 uM Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5 ChEMBL. 16213722

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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