Detailed information for compound 106072

Basic information

Technical information
  • TDR Targets ID: 106072
  • Name: 3-[(3-fluoro-4-hydroxyphenyl)methyl]-1H-imida zole-2-thione
  • MW: 224.255 | Formula: C10H9FN2OS
  • H donors: 2 H acceptors: 1 LogP: 1.17 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1F)Cn1cc[nH]c1=S
  • InChi: 1S/C10H9FN2OS/c11-8-5-7(1-2-9(8)14)6-13-4-3-12-10(13)15/h1-5,14H,6H2,(H,12,15)
  • InChiKey: KLQIKJGTTNJPKN-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[(3-fluoro-4-hydroxy-phenyl)methyl]-1H-imidazole-2-thione
  • 1-(3-fluoro-4-hydroxy-benzyl)-4-imidazoline-2-thione
  • 1-[(3-fluoro-4-hydroxyphenyl)methyl]-3H-imidazole-2-thione
  • 1-[(3-fluoro-4-hydroxy-phenyl)methyl]-3H-imidazole-2-thione
  • 1-(3-fluoro-4-hydroxy-benzyl)-3H-imidazole-2-thione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dopamine beta-hydroxylase (dopamine beta-monooxygenase) Starlite/ChEMBL References
Bos taurus Dopamine beta-hydroxylase Starlite/ChEMBL References
Rattus norvegicus Dopamine beta-hydroxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni dopamine-beta-monooxygenase Get druggable targets OG5_129281 All targets in OG5_129281
Schistosoma japonicum ko:K00503 dopamine beta-monooxygenase [EC1.14.17.1], putative Get druggable targets OG5_129281 All targets in OG5_129281

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 glucosylceramidase, putative 0.3418 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.2363 0.5896 0.1027
Schistosoma mansoni ceramide glucosyltransferase 0.3157 0.8985 1
Brugia malayi Ceramide glucosyltransferase 0.3157 0.8985 0.8416
Schistosoma mansoni bile acid beta-glucosidase-related 0.2754 0.7419 0.8258
Loa Loa (eye worm) ceramide glucosyltransferase 0.3157 0.8985 0.8416
Trichomonas vaginalis glucosylceramidase, putative 0.2363 0.5896 0.1027
Echinococcus multilocularis ceramide glucosyltransferase 0.3157 0.8985 1
Schistosoma mansoni alpha-glucosidase 0.177 0.3588 0.3994
Schistosoma mansoni alpha-glucosidase 0.177 0.3588 0.3994
Echinococcus granulosus ceramide glucosyltransferase 0.3157 0.8985 1
Trichomonas vaginalis glucosylceramidase, putative 0.3418 1 1
Schistosoma mansoni bile acid beta-glucosidase-related 0.2754 0.7419 0.8258
Schistosoma mansoni ceramide glucosyltransferase 0.3157 0.8985 1
Echinococcus multilocularis bile acid beta glucosidase 0.2754 0.7419 0.7099
Loa Loa (eye worm) hypothetical protein 0.1859 0.3936 0.0542
Trichomonas vaginalis glucosylceramidase, putative 0.3418 1 1
Echinococcus multilocularis non lysosomal glucosylceramidase 0.2754 0.7419 0.7099
Echinococcus granulosus non lysosomal glucosylceramidase 0.2754 0.7419 0.7099
Trichomonas vaginalis glucosylceramidase, putative 0.3418 1 1
Giardia lamblia Ceramide glucosyltransferase 0.1431 0.2269 0.5
Onchocerca volvulus Glucosylceramidase homolog 0.2242 0.5427 0.5352
Trichomonas vaginalis glucosylceramidase, putative 0.3418 1 1
Echinococcus granulosus bile acid beta glucosidase 0.2754 0.7419 0.7099
Onchocerca volvulus Ceramide glucosyltransferase homolog 0.3157 0.8985 1
Trichomonas vaginalis glucosylceramidase, putative 0.3418 1 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.3418 1 1

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 5.82 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
-Log IC50 (binding) = 5.82 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
Decrease (functional) ND 0 mM Mean arterial blood pressure at 4 h post drug at ip dose of 100 mg/kg for the indicated number of SHR (spontaneous hypertensive rats) relative to blood pressure before dosing;ND is defined as no-data. ChEMBL. 3820219
Decrease (functional) = 32 mM Mean arterial blood pressure at 4 h post drug at ip dose of 100 mg/kg for the indicated number of SHR (spontaneous hypertensive rats) relative to blood pressure before dosing ChEMBL. 3820219
IC50 (binding) = 5.82 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
IC50 (binding) = 5.82 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
IC50 (binding) = 5.82 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme ChEMBL. 9435905
IC50 (binding) = 1.5 uM Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (0.9-2.2) ChEMBL. 3820219
IC50 (binding) = 1.5 uM Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (0.9-2.2) ChEMBL. 3820219
Increase (functional) = 78 % Change in DA/NE (Dopamine/Norepinephrine) ratio after oral dosing (50 mg/kg) ChEMBL. 3820219
Kis (binding) ND 0 uM Inhibitor dissociation constant vs. tyramine substrate against Dopamine beta hydroxylase at pH 6.0;ND is defined as no-data. ChEMBL. 3820219
Kis (binding) ND 0 uM Inhibitor dissociation constant vs. tyramine substrate against Dopamine beta hydroxylase at pH 6.6;ND is defined as no-data. ChEMBL. 3820219
Kis (binding) = 0.045 uM Inhibitor dissociation constant vs. tyramine substrate against Dopamine beta hydroxylase at pH 4.5. ChEMBL. 3820219
Kis (binding) = 0.045 uM Inhibitor dissociation constant vs. tyramine substrate against Dopamine beta hydroxylase at pH 4.5. ChEMBL. 3820219
logP (ADMET) = 1.12 Partition coefficient (logP) ChEMBL. 3820219

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

4 literature references were collected for this gene.

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