Detailed information for compound 660845

Basic information

Technical information
  • TDR Targets ID: 660845
  • Name: (4-chlorophenyl)methyl 4-[(2-methyl-4-nitroph enyl)amino]-4-oxobutanoate
  • MW: 376.791 | Formula: C18H17ClN2O5
  • H donors: 1 H acceptors: 4 LogP: 3.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCc1ccc(cc1)Cl)CCC(=O)Nc1ccc(cc1C)[N+](=O)[O-]
  • InChi: 1S/C18H17ClN2O5/c1-12-10-15(21(24)25)6-7-16(12)20-17(22)8-9-18(23)26-11-13-2-4-14(19)5-3-13/h2-7,10H,8-9,11H2,1H3,(H,20,22)
  • InChiKey: HYBYMRVJBJCKBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-chlorophenyl)methyl 4-[(2-methyl-4-nitro-phenyl)amino]-4-oxo-butanoate
  • 4-[(2-methyl-4-nitrophenyl)amino]-4-oxobutanoic acid (4-chlorophenyl)methyl ester
  • 4-keto-4-[(2-methyl-4-nitro-phenyl)amino]butyric acid (4-chlorobenzyl) ester
  • ZINC04907374

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 cpg binding protein 0.0034 0.0662 0.0578
Schistosoma mansoni acetylcholinesterase 0.004 0.0806 0.0791
Echinococcus granulosus carboxylesterase 5A 0.0237 0.5191 0.5148
Echinococcus granulosus geminin 0.0188 0.4092 0.4039
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Loa Loa (eye worm) acetylcholinesterase 1 0.0237 0.5191 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Echinococcus granulosus neuroligin 0.004 0.0806 0.0722
Loa Loa (eye worm) carboxylesterase 0.0237 0.5191 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Schistosoma mansoni BC026374 protein (S09 family) 0.004 0.0806 0.0791
Schistosoma mansoni hypothetical protein 0.0188 0.4092 0.4083
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0806 0.0791
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Echinococcus multilocularis neuroligin 0.004 0.0806 0.0722
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.1256 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0074 0.0923
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0068 0.1416 0.1403
Echinococcus granulosus para nitrobenzyl esterase 0.004 0.0806 0.0722
Trichomonas vaginalis spcc417.12 protein, putative 0.004 0.0806 1
Brugia malayi Carboxylesterase family protein 0.004 0.0806 0.1334
Brugia malayi Carboxylesterase family protein 0.0237 0.5191 1
Brugia malayi CXXC zinc finger family protein 0.0032 0.0622 0.0972
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Echinococcus multilocularis acetylcholinesterase 0.0237 0.5191 0.5148
Loa Loa (eye worm) carboxylesterase 0.004 0.0806 0.133
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0074 0.0923
Mycobacterium ulcerans carboxylesterase, LipT 0.004 0.0806 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0074 0.0923
Brugia malayi Carboxylesterase family protein 0.004 0.0806 0.1334
Echinococcus multilocularis carboxylesterase 5A 0.0237 0.5191 0.5148
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0806 0.0791
Schistosoma mansoni cpg binding protein 0.0034 0.0662 0.0648
Echinococcus multilocularis dnaJ subfamily B 0.0454 1 1
Brugia malayi hypothetical protein 0.004 0.0806 0.1334
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0074 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Schistosoma mansoni cpg binding protein 0.0032 0.0622 0.0608
Brugia malayi Carboxylesterase family protein 0.0237 0.5191 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0133 0.0044
Schistosoma mansoni gliotactin 0.004 0.0806 0.0791
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0074 0.0923
Onchocerca volvulus 0.004 0.0806 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.009 0.0074
Echinococcus granulosus acetylcholinesterase 0.0237 0.5191 0.5148
Loa Loa (eye worm) carboxylesterase 0.004 0.0806 0.133
Echinococcus multilocularis BC026374 protein (S09 family) 0.004 0.0806 0.0722
Onchocerca volvulus 0.004 0.0806 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.004 0.0806 0.0791
Echinococcus granulosus cpg binding protein 0.0034 0.0662 0.0578
Onchocerca volvulus 0.004 0.0806 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.004 0.0806 0.5
Brugia malayi Carboxylesterase family protein 0.004 0.0806 0.1334
Echinococcus granulosus acetylcholinesterase 0.0237 0.5191 0.5148
Schistosoma mansoni hypothetical protein 0.0454 1 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.5191 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Trichomonas vaginalis helicase, putative 0.0007 0.0074 0.0923
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.004 0.0806 0.0722
Echinococcus granulosus family S9 non peptidase ue S09 family 0.004 0.0806 0.0722
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0074 0.0923
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0074 0.0923
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.004 0.0806 0.0791
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0806 0.5
Echinococcus multilocularis geminin 0.0188 0.4092 0.4039
Echinococcus granulosus BC026374 protein S09 family 0.004 0.0806 0.0722
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0237 0.5191 0.5184
Echinococcus multilocularis para nitrobenzyl esterase 0.004 0.0806 0.0722
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0133 0.0044
Onchocerca volvulus 0.004 0.0806 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Loa Loa (eye worm) hypothetical protein 0.0237 0.5191 1
Brugia malayi Carboxylesterase family protein 0.004 0.0806 0.1334
Onchocerca volvulus 0.004 0.0806 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0074 0.0923
Schistosoma mansoni hypothetical protein 0.0188 0.4092 0.4083
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Echinococcus multilocularis acetylcholinesterase 0.0237 0.5191 0.5148
Loa Loa (eye worm) hypothetical protein 0.004 0.0806 0.133
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.004 0.0806 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.004 0.0806 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0074 0.0923
Schistosoma mansoni cpg binding protein 0.0034 0.0662 0.0648
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0622 0.0967

Activities

No activities found for this compound.

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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