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

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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