Detailed information for compound 1842764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.711 | Formula: C16H10BrClN6O3S
  • H donors: 3 H acceptors: 4 LogP: 2.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)c1cc2n(n1)c(=O)[nH]c(n2)SCc1[nH]c(=O)[nH]c(=O)c1Cl
  • InChi: 1S/C16H10BrClN6O3S/c17-8-3-1-7(2-4-8)9-5-11-20-15(22-16(27)24(11)23-9)28-6-10-12(18)13(25)21-14(26)19-10/h1-5H,6H2,(H,20,22,27)(H2,19,21,25,26)
  • InChiKey: RXYRFKXESXMFOG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli thymidine phosphorylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) Get druggable targets OG5_131632 All targets in OG5_131632
Mycobacterium ulcerans thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus granulosus thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632
Echinococcus multilocularis thymidine phosphorylase Get druggable targets OG5_131632 All targets in OG5_131632

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
Mycobacterium ulcerans pyruvate carboxylase 0.0329 0.1747 0.2063
Mycobacterium tuberculosis Probable thymidine phosphorylase DeoA (tdrpase) (pyrimidine phosphorylase) 0.0765 0.8469 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0865 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0329 0.1747 0.5
Echinococcus granulosus thymidine phosphorylase 0.0765 0.8469 0.8144
Schistosoma mansoni acetyl-CoA carboxylase 0.0865 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0329 0.1747 0.2063
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0329 0.1747 0.2063
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0329 0.1747 0.2063
Chlamydia trachomatis biotin carboxylase 0.0299 0.128 0.5
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0835 0.9533 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.0865 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0535 0.4922 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0329 0.1747 0.1741
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0865 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0626 0.6316 0.5
Mycobacterium ulcerans thymidine phosphorylase 0.0765 0.8469 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0329 0.1747 0.2063
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0329 0.1747 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0865 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0626 0.6316 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0329 0.1747 0.1741
Echinococcus multilocularis thymidine phosphorylase 0.0765 0.8469 0.8144
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0329 0.1747 0.2063
Brugia malayi Carboxyl transferase domain containing protein 0.0835 0.9533 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0865 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.2 uM Inhibition of Escherichia coli recombinant thymidine phosphorylase using thymidine as substrate after 4 to 20 mins by UV spectrophotometry ChEMBL. 24177367

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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