Detailed information for compound 286071

Basic information

Technical information
  • TDR Targets ID: 286071
  • Name: 2,4-dichloro-1-nitrobenzene
  • MW: 192 | Formula: C6H3Cl2NO2
  • H donors: 0 H acceptors: 2 LogP: 3.01 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Cl)[N+](=O)[O-]
  • InChi: 1S/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3H
  • InChiKey: QUIMTLZDMCNYGY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,4-dichloro-1-nitro-benzene
  • 611-06-3
  • 2,4-Dichloronitrobenzene
  • Benzene, 2,4-dichloro-1-nitro-
  • NSC43196
  • NSC 43196
  • CCRIS 3095
  • D68401_ALDRICH
  • EINECS 210-248-3
  • ZINC01675935
  • InChI=1/C6H3Cl2NO2/c7-4-1-2-6(9(10)11)5(8)3-4/h1-3
  • HSDB 4267
  • ghl.PD_Mitscher_leg0.937
  • BRN 1451655
  • 45745_RIEDEL
  • NCGC00091267-01
  • asym.-Nitro-m-dichlorobenzene
  • 36030_FLUKA
  • 1,3-Dichloro-4-nitrobenzene

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens androgen receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
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
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0159 0.0159
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni jumonji domain containing protein 0.0081 0.0548 0.0548
Brugia malayi jmjC domain containing protein 0.0102 0.0736 0.0736
Brugia malayi Carboxylesterase family protein 0.0192 0.1541 0.1541
Echinococcus multilocularis neuropeptide receptor A26 0.0488 0.4203 0.4203
Onchocerca volvulus Alhambra homolog 0.0031 0.01 0.048
Brugia malayi Pre-SET motif family protein 0.0222 0.1816 0.1816
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0292 0.2442 0.2442
Treponema pallidum fructose-bisphosphate aldolase 0.0312 0.2622 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0192 0.1541 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0097 0.0097
Echinococcus granulosus BC026374 protein S09 family 0.0192 0.1541 0.1541
Echinococcus granulosus acetylcholinesterase 0.1134 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.0398 0.0398
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0107 0.0107
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0192 0.1541 0.1541
Echinococcus multilocularis acetylcholinesterase 0.1134 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0479 0.0479
Echinococcus granulosus jumonji domain containing protein 0.0043 0.021 0.021
Loa Loa (eye worm) carboxylesterase 0.0192 0.1541 0.1541
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0107 0.0107
Plasmodium vivax SET domain protein, putative 0.0032 0.0107 1
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Schistosoma mansoni hypothetical protein 0.0031 0.01 0.01
Schistosoma mansoni hypothetical protein 0.0038 0.0166 0.0166
Loa Loa (eye worm) carboxylesterase 0.0192 0.1541 0.1541
Onchocerca volvulus 0.0192 0.1541 0.7368
Echinococcus granulosus peregrin 0.0031 0.01 0.01
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0479 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.03 0.03
Onchocerca volvulus 0.0192 0.1541 0.7368
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0102 0.0736 0.0736
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.01 0.01
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Onchocerca volvulus 0.0032 0.0107 0.0512
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0166 0.0166
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0166 0.0166
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0192 0.1541 0.1541
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0192 0.1541 0.1541
Echinococcus granulosus para nitrobenzyl esterase 0.0192 0.1541 0.1541
Loa Loa (eye worm) hypothetical protein 0.0032 0.0107 0.0107
Echinococcus multilocularis neuropeptide s receptor 0.0488 0.4203 0.4203
Loa Loa (eye worm) acetylcholinesterase 1 0.1134 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0152 0.1189 0.6689
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0152 0.1189 0.5
Echinococcus granulosus acetylcholinesterase 0.1134 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0192 0.1541 0.1541
Schistosoma mansoni gliotactin 0.0192 0.1541 0.1541
Onchocerca volvulus 0.0253 0.2091 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0152 0.1189 0.6689
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.01 0.01
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0159 0.0159
Loa Loa (eye worm) hypothetical protein 0.1134 1 1
Schistosoma mansoni acetylcholinesterase 0.0192 0.1541 0.1541
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0192 0.1541 0.1541
Brugia malayi Carboxylesterase family protein 0.0192 0.1541 0.1541
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Onchocerca volvulus 0.0192 0.1541 0.7368
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Schistosoma mansoni BC026374 protein (S09 family) 0.0192 0.1541 0.1541
Echinococcus multilocularis carboxylesterase 5A 0.1134 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Giardia lamblia Fructose-bisphosphate aldolase 0.0312 0.2622 1
Brugia malayi follicle stimulating hormone receptor 0.0292 0.2442 0.2442
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0107 0.0107
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.021 0.021
Echinococcus multilocularis acetylcholinesterase 0.1134 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0192 0.1541 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0479 0.0479
Brugia malayi jmjC domain containing protein 0.0038 0.0159 0.0159
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0159 0.0159
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.01 0.01
Brugia malayi hypothetical protein 0.0038 0.0166 0.0166
Brugia malayi Carboxylesterase family protein 0.1134 1 1
Echinococcus multilocularis peregrin 0.0031 0.01 0.01
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0159 0.0159
Brugia malayi hypothetical protein 0.0192 0.1541 0.1541
Loa Loa (eye worm) carboxylesterase 0.1134 1 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.01 0.01
Echinococcus granulosus neuropeptide s receptor 0.0488 0.4203 0.4203
Loa Loa (eye worm) hypothetical protein 0.1134 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0479 0.0479
Echinococcus granulosus neuroligin 0.0192 0.1541 0.1541
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0479 1
Onchocerca volvulus 0.0192 0.1541 0.7368
Brugia malayi Carboxylesterase family protein 0.0192 0.1541 0.1541
Brugia malayi Bromodomain containing protein 0.0031 0.01 0.01
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0107 0.0107
Echinococcus granulosus carboxylesterase 5A 0.1134 1 1
Brugia malayi Pre-SET motif family protein 0.0032 0.0107 0.0107
Echinococcus multilocularis neuroligin 0.0192 0.1541 0.1541
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0479 0.0479
Echinococcus granulosus neuropeptide receptor A26 0.0488 0.4203 0.4203
Brugia malayi PHD-finger family protein 0.0031 0.01 0.01
Echinococcus multilocularis BC026374 protein (S09 family) 0.0192 0.1541 0.1541
Plasmodium falciparum phd finger protein, putative 0.0031 0.01 0.5
Brugia malayi Carboxylesterase family protein 0.0192 0.1541 0.1541
Mycobacterium ulcerans carboxylesterase, LipT 0.0192 0.1541 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.0925 0.0925
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0159 0.0159
Trichomonas vaginalis set domain proteins, putative 0.0253 0.2091 0.509
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0192 0.1541 0.1541
Brugia malayi MH2 domain containing protein 0.0123 0.0925 0.0925
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.0925 0.0925
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0107 0.0107
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0107 0.0107
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0102 0.0736 0.0736
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0222 0.1816 0.1816
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0107 0.0176
Onchocerca volvulus 0.0192 0.1541 0.7368
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0166 0.0166
Loa Loa (eye worm) hypothetical protein 0.0192 0.1541 0.1541
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0192 0.1541 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.01 0.01
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1134 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0192 0.1541 0.1541
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0312 0.2622 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Mutagenic activity of the compound in S. typhimurium TA98 using Ames test; Activity is log of revertants / nmol; a= inactive ChEMBL. 1995902
logP (ADMET) = 3.09 Partition coefficient (logP) ChEMBL. 1995902
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule antagonists of androgen receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: Cell Viability - LYMP2-003. CellTiter-Glo luminescent cell viability assay (Promega), as a homogeneous method to measure the number of viable cells in culture was used. The end point readout of this assay is based on quantitation of intracellular ATP, an indicator of metabolic activity, using the luciferase reaction. (Class of assay: confirmatory) ChEMBL. No reference

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.