Detailed information for compound 77574

Basic information

Technical information
  • TDR Targets ID: 77574
  • Name: 4-(4-bromophenyl)naphthalene-1,2-dione
  • MW: 313.145 | Formula: C16H9BrO2
  • H donors: 0 H acceptors: 2 LogP: 3.36 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C1=CC(=O)C(=O)c2c1cccc2
  • InChi: 1S/C16H9BrO2/c17-11-7-5-10(6-8-11)14-9-15(18)16(19)13-4-2-1-3-12(13)14/h1-9H
  • InChiKey: RAWWDTIVXGKJDW-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-bromophenyl)-1,2-naphthoquinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, receptor type, C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Methoxy mycolic acid synthase 2 MmaA2 (methyl mycolic acid synthase 2) (MMA2) (hydroxy mycolic acid synthase) protein tyrosine phosphatase, receptor type, C 87 aa 85 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) tyrosinase 1 0.0106 0.1113 0.2342
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0141 0.1857 0.3908
Onchocerca volvulus 0.0106 0.1113 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.1113 0.2342
Onchocerca volvulus 0.0065 0.0249 0.2234
Echinococcus multilocularis jun protein 0.0097 0.0917 0.1485
Schistosoma mansoni peptidylglycine monooxygenase 0.0278 0.4751 0.4617
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0278 0.4751 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.4751 1
Loa Loa (eye worm) hypothetical protein 0.0278 0.4751 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0278 0.4751 1
Brugia malayi hypothetical protein 0.0076 0.0479 0.1007
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0097 0.0917 0.1485
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1113 0.2342
Echinococcus granulosus nuclear factor of activated T cells 5 0.0085 0.0666 0.0927
Onchocerca volvulus 0.0076 0.0479 0.4302
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0278 0.4751 0.4617
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1113 0.2342
Onchocerca volvulus 0.0065 0.0249 0.2234
Schistosoma mansoni tyrosinase precursor 0.0106 0.1113 0.0886
Onchocerca volvulus 0.0065 0.0249 0.2234
Brugia malayi ShTK domain containing protein 0.0106 0.1113 0.2342
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0278 0.4751 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0013 0.0027
Schistosoma mansoni jun-related protein 0.0078 0.0535 0.0293
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1113 0.2342
Schistosoma mansoni tyrosinase precursor 0.0106 0.1113 0.0886
Schistosoma mansoni hypothetical protein 0.0078 0.0535 0.0293
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0106 0.1113 0.2342
Onchocerca volvulus Subfamily M14A unassigned peptidase homolog 0.0065 0.0249 0.2234
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0137 0.1769 0.3724
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0097 0.0917 0.1485
Onchocerca volvulus 0.0106 0.1113 1
Brugia malayi Common central domain of tyrosinase family protein 0.0106 0.1113 0.2342
Onchocerca volvulus 0.0065 0.0249 0.2234
Echinococcus granulosus jun protein 0.0097 0.0917 0.1485
Loa Loa (eye worm) hypothetical protein 0.0094 0.0861 0.1813
Onchocerca volvulus 0.0106 0.1113 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0085 0.0666 0.0927
Onchocerca volvulus 0.0106 0.1113 1
Brugia malayi bZIP transcription factor family protein 0.0097 0.0917 0.1931
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0278 0.4751 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0106 0.1113 0.2342
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0106 0.1113 0.2342
Loa Loa (eye worm) hypothetical protein 0.0106 0.1113 0.2342

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 3 uM Cytotoxicity of the compound measured against human T-cells ChEMBL. 11356112
IC50 (functional) = 0.2 uM In vitro inhibition of human T-cell proliferation ChEMBL. 11356112
IC50 (binding) = 7.7 uM In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate ChEMBL. 11356112
IC50 (binding) = 7.7 uM In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate ChEMBL. 11356112

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.