Detailed information for compound 178106

Basic information

Technical information
  • TDR Targets ID: 178106
  • Name: 4-(3-chloro-4-nitrophenyl)benzoic acid
  • MW: 277.66 | Formula: C13H8ClNO4
  • H donors: 1 H acceptors: 4 LogP: 3.53 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)c1ccc(c(c1)Cl)[N+](=O)[O-]
  • InChi: 1S/C13H8ClNO4/c14-11-7-10(5-6-12(11)15(18)19)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
  • InChiKey: JWUOGATXWQORKJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(3-chloro-4-nitro-phenyl)benzoic acid

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
Brugia malayi RNA recognition motif domain containing protein 0.0047 0.004 0.0035
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.004 0.0032 0.0022
Loa Loa (eye worm) RNA binding protein 0.0047 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0017 0.0005 0.0005
Loa Loa (eye worm) MBCTL1 0.004 0.0032 0.0032
Leishmania major 4-coumarate:coa ligase-like protein 0.0017 0.0005 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0017 0.0005 0.0479
Echinococcus multilocularis sodium bile acid cotransporter 0.8329 1 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.004 0.0032 0.0022
Brugia malayi Muscleblind-like protein 0.011 0.0116 0.0111
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0116 0.0116
Brugia malayi TAR-binding protein 0.0047 0.004 0.0035
Echinococcus multilocularis sodium bile acid cotransporter 0.8329 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.007 0.0069 0.0059
Echinococcus granulosus histone acetyltransferase MYST2 0.004 0.0032 0.0023
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Treponema pallidum fructose-bisphosphate aldolase 0.0215 0.0243 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.007 0.0069 0.0059
Loa Loa (eye worm) hypothetical protein 0.004 0.0032 0.0032
Schistosoma mansoni transcription factor LCR-F1 0.0026 0.0016 0.0006
Loa Loa (eye worm) mbt repeat family protein 0.0035 0.0026 0.0026
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0105 0.011 1
Onchocerca volvulus Alhambra homolog 0.0021 0.001 0.0005
Brugia malayi Pre-SET motif family protein 0.0153 0.0168 0.0163
Echinococcus granulosus SAM and MBT domain containing protein 0.0035 0.0026 0.0017
Brugia malayi PHD-finger family protein 0.0021 0.001 0.0005
Schistosoma mansoni hypothetical protein 0.0125 0.0134 0.0124
Plasmodium vivax SET domain protein, putative 0.0022 0.0011 1
Plasmodium vivax hypothetical protein, conserved 0.0021 0.001 0.9425
Mycobacterium ulcerans acyl-CoA synthetase 0.0017 0.0005 0.0479
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.004 0.0032 0.0023
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0035 0.0026 0.0016
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0017 0.0005 0.0479
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0017 0.0005 0.0479
Loa Loa (eye worm) hypothetical protein 0.0021 0.001 0.001
Entamoeba histolytica hypothetical protein 0.0026 0.0016 0.0457
Echinococcus granulosus sodium bile acid cotransporter 0.8329 1 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.001 0.001
Echinococcus multilocularis sodium bile acid cotransporter 0.8329 1 1
Onchocerca volvulus 0.8329 1 1
Schistosoma mansoni tar DNA-binding protein 0.0047 0.004 0.003
Schistosoma mansoni sodium-bile acid cotransporter related 0.8329 1 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0026 0.0016 0.0005
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0215 0.0243 1
Schistosoma mansoni hypothetical protein 0.0125 0.0134 0.0124
Echinococcus granulosus sodium bile acid cotransporter 0.8329 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0105 0.011 1
Loa Loa (eye worm) TAR-binding protein 0.0047 0.004 0.004
Echinococcus granulosus jumonji domain containing protein 0.003 0.002 0.001
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0138 0.015 0.0141
Loa Loa (eye worm) jmjC domain-containing protein 0.0044 0.0038 0.0038
Loa Loa (eye worm) jmjC domain-containing protein 0.0026 0.0016 0.0016
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0105 0.011 1
Echinococcus granulosus geminin 0.0125 0.0134 0.0124
Loa Loa (eye worm) hypothetical protein 0.8329 1 1
Echinococcus multilocularis jumonji domain containing protein 0.003 0.002 0.001
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0017 0.0005 0.0479
Schistosoma mansoni sodium-bile acid cotransporter 0.4952 0.5939 0.5935
Onchocerca volvulus 0.0174 0.0194 0.0188
Mycobacterium ulcerans acyl-CoA synthetase 0.0017 0.0005 0.0479
Echinococcus multilocularis SAM and MBT domain containing protein 0.0035 0.0026 0.0016
Schistosoma mansoni jumonji domain containing protein 0.0056 0.0051 0.0041
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Brugia malayi jmjC domain containing protein 0.0026 0.0016 0.001
Loa Loa (eye worm) hypothetical protein 0.0017 0.0005 0.0005
Brugia malayi Bromodomain containing protein 0.0021 0.001 0.0005
Schistosoma mansoni hypothetical protein 0.0026 0.0016 0.0006
Echinococcus granulosus tar DNA binding protein 0.0047 0.004 0.0031
Giardia lamblia Fructose-bisphosphate aldolase 0.0215 0.0243 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0116 0.0116
Schistosoma mansoni jumonji/arid domain-containing protein 0.0026 0.0016 0.0005
Echinococcus granulosus microtubule associated protein 2 0.0507 0.0594 0.0585
Leishmania major 4-coumarate:coa ligase-like protein 0.0017 0.0005 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0011 0.0001
Onchocerca volvulus 0.0035 0.0026 0.0021
Schistosoma mansoni tar DNA-binding protein 0.0047 0.004 0.003
Loa Loa (eye worm) hypothetical protein 0.0035 0.0026 0.0026
Echinococcus granulosus polycomb protein SCMH1 0.0035 0.0026 0.0017
Schistosoma mansoni hypothetical protein 0.0213 0.0241 0.0231
Echinococcus multilocularis muscleblind protein 1 0.011 0.0116 0.0106
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0022 0.0011 0.0001
Loa Loa (eye worm) hypothetical protein 0.0017 0.0005 0.0005
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0022 0.0011 1
Mycobacterium ulcerans hypothetical protein 0.0017 0.0005 0.0479
Schistosoma mansoni sodium-bile acid cotransporter related 0.3377 0.4046 0.404
Plasmodium falciparum phd finger protein, putative 0.0021 0.001 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0022 0.0011 0.0001
Brugia malayi RNA binding protein 0.0047 0.004 0.0035
Schistosoma mansoni sex comb on midleg homolog 0.0035 0.0026 0.0016
Loa Loa (eye worm) hypothetical protein 0.0022 0.0011 0.0011
Schistosoma mansoni tar DNA-binding protein 0.0047 0.004 0.003
Echinococcus multilocularis polycomb protein SCMH1 0.0035 0.0026 0.0016
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0026 0.0016 0.0006
Schistosoma mansoni microtubule-associated protein tau 0.0507 0.0594 0.0585
Brugia malayi hypothetical protein 0.0026 0.0016 0.0011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Entamoeba histolytica hypothetical protein 0.0026 0.0016 0.0457
Echinococcus multilocularis microtubule associated protein 2 0.0507 0.0594 0.0585
Entamoeba histolytica hypothetical protein 0.0026 0.0016 0.0457
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0005 0.0479
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0138 0.015 0.014
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0022 0.0011 0.0001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0011 0.0001
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0153 0.0168 0.0168
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0215 0.0243 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0017 0.0005 0.0479
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0022 0.0011 0.0001
Schistosoma mansoni tar DNA-binding protein 0.0047 0.004 0.003
Loa Loa (eye worm) hypothetical protein 0.0037 0.0029 0.0029
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0047 0.004 0.004
Onchocerca volvulus 0.0022 0.0011 0.0005
Schistosoma mansoni sex comb on midleg homolog 0.0035 0.0026 0.0016
Schistosoma mansoni myelin transcription factor 1 myt1 0.004 0.0032 0.0022
Leishmania major 4-coumarate:coa ligase-like protein 0.0017 0.0005 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0017 0.0005 0.0479
Echinococcus granulosus muscleblind protein 0.011 0.0116 0.0107
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0026 0.0016 0.0006
Brugia malayi mbt repeat family protein 0.0035 0.0026 0.0021
Brugia malayi Pre-SET motif family protein 0.0022 0.0011 0.0005
Entamoeba histolytica hypothetical protein 0.0026 0.0016 0.0457
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0035 0.0026 0.0021
Echinococcus multilocularis muscleblind protein 0.011 0.0116 0.0106
Brugia malayi jmjC domain containing protein 0.007 0.0069 0.0063
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.004 0.0032 0.0027
Echinococcus multilocularis tar DNA binding protein 0.0047 0.004 0.003
Brugia malayi mbt repeat family protein 0.0035 0.0026 0.0021
Echinococcus multilocularis geminin 0.0125 0.0134 0.0124
Echinococcus granulosus histone lysine methyltransferase setb 0.0022 0.0011 0.0001
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0013 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0047 0.004 0.003
Echinococcus granulosus lysine specific demethylase 5A 0.0026 0.0016 0.0006
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0215 0.0243 1
Echinococcus granulosus sodium bile acid cotransporter 0.8329 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0026 0.0016 0.0005

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) > 10 mM Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra. ChEMBL. 9379433
Kd (binding) > 10 mM Dissociation constant after binding to human papillomavirus E2 DNA-binding domain (DBD) by observing the changes in [15N]-HSQC spectra. ChEMBL. 9379433

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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