Detailed information for compound 1413700

Basic information

Technical information
  • TDR Targets ID: 1413700
  • Name: [2-(4-bromophenyl)-2-oxoethyl] 2-[(4-methyl-2 ,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]ace tate
  • MW: 427.27 | Formula: C16H15BrN2O5S
  • H donors: 2 H acceptors: 6 LogP: 3.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)c1ccc(cc1)Br)CSCc1c(C)nc(nc1O)O
  • InChi: 1S/C16H15BrN2O5S/c1-9-12(15(22)19-16(23)18-9)7-25-8-14(21)24-6-13(20)10-2-4-11(17)5-3-10/h2-5H,6-8H2,1H3,(H2,18,19,22,23)
  • InChiKey: AHFDFGMIRNCNLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [2-(4-bromophenyl)-2-oxo-ethyl] 2-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]acetate
  • 2-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylthio]acetic acid [2-(4-bromophenyl)-2-oxoethyl] ester
  • 2-[(2,4-diketo-6-methyl-1H-pyrimidin-5-yl)methylthio]acetic acid [2-(4-bromophenyl)-2-keto-ethyl] ester
  • [2-(4-bromophenyl)-2-oxo-ethyl] 2-[(4-methyl-2,6-dioxo-3H-pyrimidin-5-yl)methylsulfanyl]ethanoate
  • ZINC02990887
  • 2-(4-bromophenyl)-2-oxoethyl {[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl]thio}acetate
  • MLS000690075
  • SMR000298794

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric 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) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0286 0.0805 0.0835
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0248 0.0672 0.0742
Plasmodium falciparum carbamoyl phosphate synthetase 0.0248 0.0672 0.0742
Leishmania major propionyl-coa carboxylase beta chain, putative 0.039 0.1177 0.1041
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1097 0.3681 0.3584
Brugia malayi Carboxyl transferase domain containing protein 0.278 0.9643 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0491 0.1534 0.5
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2085 0.718 1
Trypanosoma brucei acetyl-CoA carboxylase 0.2881 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.039 0.1177 0.172
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.039 0.1177 0.1041
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0248 0.0672 0.0874
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1097 0.3681 0.3584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.039 0.1177 0.2905
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0248 0.0672 0.0672
Schistosoma mansoni aspartate carbamoyltransferase 0.0248 0.0672 0.0672
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0101 0.0151 0.0157
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.039 0.1177 0.2905
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.039 0.1177 0.1177
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1097 0.3681 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.039 0.1177 0.172
Leishmania major acetyl-CoA carboxylase, putative 0.2881 1 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0491 0.1534 0.5
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0101 0.0151 0.0157
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.039 0.1177 0.2905
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.039 0.1177 0.1041
Toxoplasma gondii carbamoylphosphate synthetase 0.0248 0.0672 0.0529
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0101 0.0151 0.0157
Toxoplasma gondii pyruvate carboxylase 0.1097 0.3681 0.3584
Leishmania major carboxylase, putative 0.1097 0.3681 0.3584
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.039 0.1177 0.3233
Chlamydia trachomatis biotin carboxylase 0.0996 0.3324 1
Treponema pallidum pyruvate carboxylase subunit B 0.0101 0.0151 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1097 0.3681 0.3584
Mycobacterium ulcerans pyruvate carboxylase 0.1097 0.3681 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.039 0.1177 0.2905
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0248 0.0672 0.1476
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.039 0.1177 0.2905
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.039 0.1177 0.2905
Schistosoma mansoni acetyl-CoA carboxylase 0.2881 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.039 0.1177 0.1041
Leishmania major carbamoyl-phosphate synthase, putative 0.0248 0.0672 0.0529
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1097 0.3681 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.039 0.1177 0.2905
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2881 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1097 0.3681 0.3584
Trypanosoma cruzi acetyl-CoA carboxylase 0.1783 0.6112 1
Schistosoma mansoni pyruvate carboxylase 0.1097 0.3681 0.3681
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0101 0.0151 0.0151
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.278 0.9643 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.039 0.1177 0.1041
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1097 0.3681 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1097 0.3681 0.5922
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0248 0.0672 0.0672
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0248 0.0672 0.1476
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2881 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2085 0.718 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0248 0.0672 0.0874
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0248 0.0672 0.0529
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.039 0.1177 0.2905
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.039 0.1177 0.2905
Loa Loa (eye worm) hypothetical protein 0.0286 0.0805 0.0689
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1097 0.3681 0.3584
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1097 0.3681 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.039 0.1177 0.1041
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1097 0.3681 0.5922
Onchocerca volvulus 0.0058 0 0.5
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1097 0.3681 1
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.039 0.1177 0.2905
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0101 0.0151 0.0151
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0805 0.0664
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0101 0.0151 0.0151
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.039 0.1177 0.172
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0805 0.0664
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1097 0.3681 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1097 0.3681 0.3681
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0101 0.0151 0.0151
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2881 1 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1097 0.3681 0.3681
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.039 0.1177 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1097 0.3681 1
Trypanosoma brucei unspecified product 0.0721 0.2349 0.2232
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.039 0.1177 0.2905

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2668 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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