Detailed information for compound 16120

Basic information

Technical information
  • TDR Targets ID: 16120
  • Name: 4-chloroaniline
  • MW: 127.572 | Formula: C6H6ClN
  • H donors: 1 H acceptors: 0 LogP: 1.87 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)Cl
  • InChi: 1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
  • InChiKey: QSNSCYSYFYORTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4-chlorophenyl)amine
  • 106-47-8
  • 23347_FLUKA
  • C14450
  • 4-CA
  • 4-Choraniline
  • NCGC00091468-01
  • c0766
  • ST5213816
  • 4-Amino-1-chlorobenzene
  • 4-Aminochlorobenzene
  • 4-Chloranilin [Czech]
  • 4-Chlorobenzamine
  • 4-Chlorobenzeneamine
  • AI3-14908
  • Aniline, 4-chloro-
  • Benzeneamine, 4-chloro
  • CCRIS 131
  • Caswell No. 182
  • EINECS 203-401-0
  • EPA Pesticide Chemical Code 017203
  • HSDB 2047
  • NSC 36941
  • RCRA waste no. P024
  • RCRA waste number P024
  • para-Chloroaniline
  • 477222_ALDRICH
  • ZINC00403225
  • 1-Amino-4-chlorobenzene
  • 4-Chloro-1-aminobenzene
  • 4-Chlorobenzenamine
  • 4-Chlorophenylamine
  • Aniline, 4-chloro-4-chloranilin
  • Aniline, p-chloro-
  • Benzenamine, 4-chloro-
  • NCI-C02039
  • NSC36941
  • WLN: ZR DG
  • p-Aminochlorobenzene
  • p-CA
  • p-Chloraniline
  • p-Chloroaniline
  • p-Chlorophenylamine
  • 4-CHLORO-ANILINE
  • InChI=1/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H
  • 35823_RIEDEL
  • 442410U_SUPELCO
  • AIDS-019000
  • AIDS019000
  • C22415_ALDRICH

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens androgen receptor Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 3, group C, member 1 (glucocorticoid receptor) Starlite/ChEMBL No references
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL No references
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
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 Basic leucine zipper (bZIP) transcription factor 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Brugia malayi ecdysteroid receptor 0.0018 0.0113 0.0113
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.0113 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0113 0.0113
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0113 0.0113
Schistosoma mansoni retinoic acid receptor RXR 0.0018 0.0113 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0113 0.0113
Schistosoma mansoni hypothetical protein 0.0082 0.774 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.8515 0.8515
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0113 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0113 0.0113
Brugia malayi hypothetical protein 0.008 0.7409 0.7409
Loa Loa (eye worm) hypothetical protein 0.0018 0.0018 0.0018
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Echinococcus multilocularis thyroid hormone receptor alpha 0.0018 0.0113 0.0113
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0113 0.0113
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0113 0.0116
Brugia malayi nuclear receptor NHR-88 0.0018 0.0113 0.0113
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0018 0.0113 0.0113
Brugia malayi Death domain containing protein 0.0017 0.00000011977 0.00000011977
Schistosoma mansoni ankyrin 23/unc44 0.0017 0.00000011977 0.00000015475
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Echinococcus granulosus jun protein 0.0101 1 1
Schistosoma mansoni jun-related protein 0.0082 0.774 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0113 0.0113
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0113 0.0113
Brugia malayi nuclear hormone receptor 0.0018 0.0113 0.0113
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0113 0.0116
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.8515 0.8515
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0113 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0113 0.0116
Echinococcus multilocularis Ankyrin 0.0018 0.0018 0.0018
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0113 0.0113
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0017 0.00000011977 0.00000011977
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0113 0.0113
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0017 0.00000011977 0.00000011977
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0113 0.0113
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0113 0.0145
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.0113 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0113 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Onchocerca volvulus 0.008 0.7409 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0113 0.0113
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.0113 0.0145
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0113 0.0116
Onchocerca volvulus Protein ultraspiracle homolog 0.0018 0.0113 0.0152
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.0113 0.0113
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0113 0.0113
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.0113 0.0145
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0113 0.0145
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.0113 0.0113
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.0113 0.0145
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0018 0.0113 0.0152
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.0113 0.0113
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.0113 0.0113
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0113 0.0116
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0113 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0113 0.0113
Onchocerca volvulus Bile acid receptor homolog 0.0018 0.0113 0.0152
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.0113 0.0145
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0113 0.0113
Schistosoma mansoni coup transcription factor 0.0018 0.0113 0.0145
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.0113 0.0113
Schistosoma mansoni nuclear hormone receptor 0.0018 0.0113 0.0145
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.0113 0.0113
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0113 0.0113
Onchocerca volvulus 0.0018 0.0113 0.0152
Brugia malayi Uncoordinated protein 44 0.0017 0.00000011977 0.00000011977
Brugia malayi Protein kinase domain containing protein 0.0017 0.00000011977 0.00000011977
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0018 0.0018 0.0023
Echinococcus multilocularis jun protein 0.0101 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.0113 0.0113
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.0113 0.0145
Brugia malayi steroid hormone receptor 0.0018 0.0113 0.0113
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0113 0.0116
Echinococcus granulosus Ankyrin 0.0018 0.0018 0.0018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0113 0.0116
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.0113 0.0113
Loa Loa (eye worm) hypothetical protein 0.0099 0.9669 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0113 0.0116
Echinococcus granulosus FTZ F1 alpha 0.0018 0.0113 0.0113
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.0113 0.0113

Activities

Activity type Activity value Assay description Source Reference
Log 1/C (binding) = 3.68 Binding constant against bovine serum albumin ChEMBL. 3172126
Log 1/C (binding) = 3.68 Binding constant against bovine serum albumin ChEMBL. 3172126
Log k' w (ADMET) = 1.855 Capacity ratio (log k'w) ChEMBL. 3172126
Log PNalk = 0.57 Lipophilicity determined as logarithm of the partition coefficient in the alkane/water system ChEMBL. 15857133
Log S = -1.66 Aqueous solubility ChEMBL. 10866370
logP (ADMET) = 1.83 Partition coefficient (logP) ChEMBL. 3172126
LogP = 1.88 Partition coefficient, log P of the compound ChEMBL. 17418579
LogP = 1.9 Partition coefficient, log P of the compound ChEMBL. 17482318
LogP app (ADMET) = -4.38 Permeability coefficient through artificial membrane in presence of unstirred water layer by PAMPA ChEMBL. 17418579
LogP app (ADMET) = -3.59 Permeability coefficient through artificial membrane in presence of stirred water layer ChEMBL. 17418579
Papp (ADMET) = 41.75 10^-6 cm/s Permeability coefficient through artificial membrane in presence of unstirred water layer by PAMPA ChEMBL. 17418579
Papp (ADMET) = 258.24 10^-6 cm/s Permeability coefficient through artificial membrane in presence of stirred water layer ChEMBL. 17418579
Potency (functional) 0.0013 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of glucocorticoid receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0016 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the NFkB signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.1769 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.2763 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.2941 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 42.1632 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
R% (ADMET) = 8 % Membrane retention of the compound in permeability experiment with artificial membrane ChEMBL. 17418579
Solubility = 3.9 10^3g/L Solubility in water ChEMBL. 17482318

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

5 literature references were collected for this gene.

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