Detailed information for compound 1543051

Basic information

Technical information
  • TDR Targets ID: 1543051
  • Name: 4-(aziridin-1-yl)-5-bromo-2-methylsulfanylpyr imidine
  • MW: 246.128 | Formula: C7H8BrN3S
  • H donors: 0 H acceptors: 2 LogP: 1.97 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ncc(c(n1)N1CC1)Br
  • InChi: 1S/C7H8BrN3S/c1-12-7-9-4-5(8)6(10-7)11-2-3-11/h4H,2-3H2,1H3
  • InChiKey: IWUIIQYYKXEMJD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(aziridin-1-yl)-5-bromo-2-methylsulfanyl-pyrimidine
  • 4-(1-aziridinyl)-5-bromo-2-(methylthio)pyrimidine
  • 5-bromo-4-ethylenimino-2-(methylthio)pyrimidine
  • NSC49707

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
Entamoeba histolytica hypothetical protein 0.0024 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0122 0.0379
Echinococcus granulosus GPCR family 2 0.0032 0.0122 0.0041
Loa Loa (eye worm) hypothetical protein 0.0032 0.0122 0.0096
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0 0.5
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0341 0.4651 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0082 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0122 0.0041
Schistosoma mansoni hypothetical protein 0.0032 0.0122 0.0041
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0705 1 1
Toxoplasma gondii HEAT repeat-containing protein 0.0029 0.0082 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0671 0.5547
Schistosoma mansoni hypothetical protein 0.0315 0.4266 0.4219
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0122 0.0096
Trypanosoma brucei importin beta-1 subunit, putative 0.0029 0.0082 0.5
Treponema pallidum hypothetical protein 0.0341 0.4651 0.5
Leishmania major importin beta-1 subunit, putative 0.0024 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0122 0.0379
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.1143 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.1143 0.2537
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0315 0.4266 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.1143 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0341 0.4651 0.5
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0341 0.4651 0.5
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0341 0.4651 1
Echinococcus multilocularis microtubule associated protein 2 0.0705 1 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0122 0.0041
Echinococcus multilocularis snurportin 1 0.0315 0.4266 0.4219
Schistosoma mansoni hypothetical protein 0.0032 0.0122 0.0041
Loa Loa (eye worm) hypothetical protein 0.0102 0.1143 0.2537
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0122 0.0041
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0122 0.0041
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0341 0.4651 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0122 0.0041
Brugia malayi RNA, U transporter 1 0.0084 0.0879 0.7512
Schistosoma mansoni hypothetical protein 0.007 0.0671 0.0594
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0122 0.0041
Echinococcus granulosus snurportin 1 0.0315 0.4266 0.4219
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0 0.5
Schistosoma mansoni hypothetical protein 0.0032 0.0122 0.0041
Trichomonas vaginalis importin beta-1, putative 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0671 0.1407

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 25.929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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

No literature references available for this target.

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