Detailed information for compound 1036010

Basic information

Technical information
  • TDR Targets ID: 1036010
  • Name: [4-[(2S)-3-[4-(benzoyl)piperazin-1-yl]-3-oxo- 2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate
  • MW: 627.707 | Formula: C34H33N3O7S
  • H donors: 1 H acceptors: 5 LogP: 4.99 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)N1CCN(CC1)C(=O)c1ccccc1)Cc1ccc(cc1)OS(=O)(=O)c1ccccc1)OCc1ccccc1
  • InChi: 1S/C34H33N3O7S/c38-32(28-12-6-2-7-13-28)36-20-22-37(23-21-36)33(39)31(35-34(40)43-25-27-10-4-1-5-11-27)24-26-16-18-29(19-17-26)44-45(41,42)30-14-8-3-9-15-30/h1-19,31H,20-25H2,(H,35,40)/t31-/m0/s1
  • InChiKey: QRCQURZOIUMMFJ-HKBQPEDESA-N  

Network

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Synonyms

  • benzenesulfonic acid [4-[(2S)-3-oxo-2-[[oxo-(phenylmethoxy)methyl]amino]-3-[4-(oxo-phenylmethyl)-1-piperazinyl]propyl]phenyl] ester
  • benzenesulfonic acid [4-[(2S)-3-[4-(benzoyl)piperazin-1-yl]-2-(benzyloxycarbonylamino)-3-keto-propyl]phenyl] ester
  • [4-[(2S)-3-oxo-3-(4-phenylcarbonylpiperazin-1-yl)-2-(phenylmethoxycarbonylamino)propyl]phenyl] benzenesulfonate

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 jumonji/arid domain-containing protein 0.0039 0.2213 0.2999
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.2213 0.2009
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.1138 0.1543
Loa Loa (eye worm) hypothetical protein 0.0052 0.3921 0.5859
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.1138 0.0906
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.1138 0.1701
Loa Loa (eye worm) hypothetical protein 0.0045 0.2941 0.4395
Brugia malayi Bromodomain containing protein 0.004 0.236 0.1897
Plasmodium vivax hypothetical protein, conserved 0.0031 0.1138 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.5219 0.5094
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.2044 0.1835
Schistosoma mansoni jumonji domain containing protein 0.0079 0.7378 1
Schistosoma mansoni hypothetical protein 0.0031 0.1138 0.1543
Giardia lamblia PHD finger protein 15 0.0031 0.1138 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.01 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.5286 0.7899
Schistosoma mansoni bromodomain containing protein 0.0066 0.5698 0.7722
Brugia malayi jmjC domain containing protein 0.0039 0.2213 0.1741
Brugia malayi Bromodomain containing protein 0.0079 0.7263 0.7097
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.2213 0.2999
Loa Loa (eye worm) hypothetical protein 0.0031 0.1138 0.1701
Echinococcus granulosus peregrin 0.0033 0.1455 0.1231
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.2664 0.2472
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.2044 0.1835
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.1138 0.5
Onchocerca volvulus Alhambra homolog 0.0031 0.1138 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.5219 0.5094
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.01 1 1
Brugia malayi Bromodomain containing protein 0.0033 0.1455 0.0937
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.1138 0.0906
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.1138 0.5
Plasmodium falciparum phd finger protein, putative 0.0031 0.1138 0.5
Echinococcus multilocularis peregrin 0.0033 0.1455 0.1231
Loa Loa (eye worm) hypothetical protein 0.004 0.237 0.3541
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.1958 0.1747
Echinococcus granulosus jumonji domain containing protein 0.0043 0.2664 0.2472
Loa Loa (eye worm) hypothetical protein 0.0043 0.2686 0.4014
Brugia malayi PHD-finger family protein 0.0031 0.1138 0.0601
Loa Loa (eye worm) hypothetical protein 0.0074 0.6692 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0255 0.0346
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.2213 0.3307

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 78 % Antagonist activity at human P2X7 expressed in HEK293 cells assessed as inhibition of ATP-induced potassium release at 3 uM ChEMBL. 19191585

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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