Detailed information for compound 1412482

Basic information

Technical information
  • TDR Targets ID: 1412482
  • Name: (4-bromo-2-fluorophenyl)methyl 3-methyl-4-oxo phthalazine-1-carboxylate
  • MW: 391.191 | Formula: C17H12BrFN2O3
  • H donors: 0 H acceptors: 2 LogP: 3.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)F)COC(=O)c1nn(C)c(=O)c2c1cccc2
  • InChi: 1S/C17H12BrFN2O3/c1-21-16(22)13-5-3-2-4-12(13)15(20-21)17(23)24-9-10-6-7-11(18)8-14(10)19/h2-8H,9H2,1H3
  • InChiKey: VTCJRFPHZZEDDX-UHFFFAOYSA-N  

Network

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Synonyms

  • (4-bromo-2-fluoro-phenyl)methyl 3-methyl-4-oxo-phthalazine-1-carboxylate
  • 3-methyl-4-oxo-1-phthalazinecarboxylic acid (4-bromo-2-fluorophenyl)methyl ester
  • 4-keto-3-methyl-phthalazine-1-carboxylic acid (4-bromo-2-fluoro-benzyl) ester
  • SMR000344690
  • ZINC03314893
  • T5222787
  • MLS001003220

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225

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
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0069 0.0118 0.0156
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0094 0.0324 0.5
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-3 0.0115 0.0505 0.0666
Giardia lamblia hypothetical protein 0.0115 0.0505 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0968 0.7585 1
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.0115 0.0505 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.0427
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0115 0.0505 0.0666
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0072 0.0142 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0115 0.0505 0.0666
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0138 0.0694 0.0905
Leishmania major eukaryotic translation initiation factor-like protein 0.0968 0.7585 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0263 0.173 0.228
Loa Loa (eye worm) hypothetical protein 0.1259 1 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0115 0.0505 0.0666
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.0115 0.0505 0.0505
Loa Loa (eye worm) translation initiation factor 4E 0.0968 0.7585 0.7585
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.0427
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0115 0.0505 0.0666
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.0115 0.0505 0.0505
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.0427
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0094 0.0324 0.0324
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0968 0.7585 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0138 0.0694 0.0916
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0968 0.7585 1
Leishmania major eukaryotic translation initiation factor 4e, putative 0.0115 0.0505 0.0666
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0115 0.0505 0.0666
Leishmania major eukaryotic translation initiation factor-like 0.0968 0.7585 1
Brugia malayi translation initiation factor 4E 0.0968 0.7585 0.7585
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0094 0.0324 0.6411
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 1
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.0505 0.0666
Loa Loa (eye worm) PDE1B protein 0.0138 0.0694 0.0694
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.0427
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0138 0.0694 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0138 0.0694 0.0916
Giardia lamblia Hypothetical protein 0.0115 0.0505 1
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 0.0115 0.0505 0.0666
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0968 0.7585 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0115 0.0505 0.0666
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0968 0.7585 0.9881
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0115 0.0505 0.0666
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Trypanosoma brucei Eukaryotic translation initiation factor 4E-4 0.0115 0.0505 0.0666
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.0505 0.0666
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Leishmania major eukaryotic translation initiation factor, putative 0.0115 0.0505 0.0666
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0968 0.7585 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0115 0.0505 0.0666
Trypanosoma brucei Eukaryotic translation initiation factor 4E type 5 0.0115 0.0505 0.0666
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0072 0.0142 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0138 0.0694 0.0916
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.0115 0.0505 0.0666
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0138 0.0694 0.0916
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0138 0.0694 0.0916
Trypanosoma brucei Eukaryotic translation initiation factor 4E-2 0.0115 0.0505 0.0666
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0094 0.0324 0.0427
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Onchocerca volvulus Putative eukaryotic translation initiation factor 4e 0.0115 0.0505 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0968 0.7585 1
Leishmania major cAMP-specific phosphodiesterase, putative 0.0263 0.173 0.228
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Giardia lamblia Guanine phosphoribosyltransferase 0.0094 0.0324 0.6411
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0968 0.7585 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0138 0.0694 0.0905
Leishmania major xanthine phosphoribosyltransferase 0.0094 0.0324 0.0427
Trichomonas vaginalis conserved hypothetical protein 0.0115 0.0505 0.0666
Loa Loa (eye worm) hypothetical protein 0.1205 0.9547 0.9547
Giardia lamblia Hypothetical protein 0.0115 0.0505 1
Trichomonas vaginalis hypothetical protein 0.0115 0.0505 0.0666
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0115 0.0505 0.0666
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0138 0.0694 0.0916
Toxoplasma gondii hypothetical protein 0.0115 0.0505 0.0666
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0968 0.7585 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0138 0.0694 0.0694
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0138 0.0694 0.0916
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7677 1
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0094 0.0324 0.0427
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0115 0.0505 0.0666
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0094 0.0324 0.0422
Leishmania major hypothetical protein, conserved 0.0115 0.0505 0.0666
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.0427
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0968 0.7585 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0968 0.7585 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0968 0.7585 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0094 0.0324 0.0422
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.0115 0.0505 0.0505
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.4666
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0094 0.0324 0.0427
Giardia lamblia Translation elongation factor 0.0115 0.0505 1
Plasmodium vivax translation initiation factor 4E, putative 0.0115 0.0505 0.7277
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0263 0.173 0.228
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0968 0.7585 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0138 0.0694 0.0916
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0968 0.7585 1
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0115 0.0505 0.0666
Leishmania major hypothetical protein, conserved 0.0115 0.0505 0.0666
Plasmodium vivax hypothetical protein, conserved 0.0115 0.0505 0.7277
Brugia malayi eukaryotic translation initiation factor 4E-1 0.0115 0.0505 0.0505
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0115 0.0505 0.0666
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0138 0.0694 0.0916
Trichomonas vaginalis eukaryotic translation initiation factor 4E type, putative 0.0115 0.0505 0.0666

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 100 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) 251.1886 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) 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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