Detailed information for compound 1036219

Basic information

Technical information
  • TDR Targets ID: 1036219
  • Name: 5-[(1-imino-4-phenylphthalazin-2-yl)methyl]-1 ,2-thiazol-3-one hydrobromide
  • MW: 415.307 | Formula: C18H15BrN4OS
  • H donors: 1 H acceptors: 2 LogP: 4.49 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1nsc(c1)Cn1nc(c2ccccc2)c2c(c1=N)cccc2.Br
  • InChi: 1S/C18H14N4OS.BrH/c19-18-15-9-5-4-8-14(15)17(12-6-2-1-3-7-12)20-22(18)11-13-10-16(23)21-24-13;/h1-10,19H,11H2,(H,21,23);1H
  • InChiKey: HBSUPWGNSRQOOR-UHFFFAOYSA-N  

Network

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Synonyms

  • 5-[(1-imino-4-phenyl-phthalazin-2-yl)methyl]isothiazol-3-one hydrobromide
  • 5-[(1-imino-4-phenyl-2-phthalazinyl)methyl]-3-isothiazolone hydrobromide
  • 5-[(1-imino-4-phenyl-phthalazin-2-yl)methyl]-1,2-thiazol-3-one hydrobromide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gamma-aminobutyric acid (GABA) A receptor, alpha 2 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
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein gamma-aminobutyric acid (GABA) A receptor, alpha 2 451 aa 393 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0036 0.0002 0.5
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0741 0.2579 1
Brugia malayi hypothetical protein 0.0088 0.0192 0.0494
Entamoeba histolytica hypothetical protein 0.0036 0.0002 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.0192 0.0494
Trichomonas vaginalis glucosylceramidase, putative 0.1101 0.3898 1
Echinococcus multilocularis calcium activated potassium channel variant 0.0049 0.0052 0.0191
Echinococcus multilocularis calcium activated potassium channel 0.0065 0.0111 0.042
Trichomonas vaginalis glucosylceramidase, putative 0.1101 0.3898 1
Mycobacterium tuberculosis Malate synthase G GlcB 0.277 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0332 0.1083 0.2779
Echinococcus granulosus calcium activated potassium channel variant 0.0049 0.0052 0.0191
Schistosoma mansoni eyes absent homolog 0.0088 0.0192 0.0738
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0741 0.2579 0.6617
Onchocerca volvulus Glucosylceramidase homolog 0.0723 0.2513 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.1101 0.3898 1
Echinococcus multilocularis potassium large conductance calcium activated 0.0065 0.0111 0.042
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0332 0.1083 0.4195
Entamoeba histolytica hypothetical protein 0.0036 0.0002 0.5
Loa Loa (eye worm) voltage-gated potassium channel 0.0724 0.252 0.6465
Loa Loa (eye worm) transcription factor SMAD2 0.0259 0.0818 0.2099
Echinococcus granulosus potassium large conductance calcium activated 0.0065 0.0111 0.042
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 0.0332 0.1083 0.2779
Brugia malayi hypothetical protein 0.0036 0.0002 0.0006
Loa Loa (eye worm) MH2 domain-containing protein 0.0259 0.0818 0.2099
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.1101 0.3898 1
Trichomonas vaginalis glucosylceramidase, putative 0.1101 0.3898 1
Loa Loa (eye worm) large conductance calcium-activated potassium channel alpha subunit ai 0.0049 0.0052 0.0132
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0741 0.2579 1
Mycobacterium ulcerans malate synthase G 0.277 1 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2655 0.1027
Trichomonas vaginalis glucosylceramidase, putative 0.0761 0.2655 0.1027
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0332 0.1083 0.4195
Brugia malayi MH2 domain containing protein 0.0259 0.0818 0.2099
Loa Loa (eye worm) hypothetical protein 0.0088 0.0192 0.0494
Trichomonas vaginalis glucosylceramidase, putative 0.1101 0.3898 1
Loa Loa (eye worm) hypothetical protein 0.0332 0.1083 0.2779
Echinococcus granulosus calcium activated potassium channel 0.0065 0.0111 0.042
Schistosoma mansoni calcium-activated potassium channel 0.0049 0.0052 0.0191
Trichomonas vaginalis glucosylceramidase, putative 0.1101 0.3898 1
Entamoeba histolytica hypothetical protein 0.0036 0.0002 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.1101 0.3898 1
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0741 0.2579 1
Schistosoma mansoni calcium-activated potassium channel 0.0065 0.0111 0.042

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 25 nM Affinity of the compound for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]-gabazine antagonist from rat brain preparations. ChEMBL. 1331456
IC50 (binding) = 160 nM Binding affinity in vivo for gamma-aminobutyric-acid A receptor measured by its ability to displace [3H]-GABA agonist from rat brain preparations after iv injection. ChEMBL. 1331456

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.