Detailed information for compound 282002

Basic information

Technical information
  • TDR Targets ID: 282002
  • Name: 3-benzyl-1H-imidazole-2-thione
  • MW: 190.265 | Formula: C10H10N2S
  • H donors: 1 H acceptors: 0 LogP: 1.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=c1[nH]ccn1Cc1ccccc1
  • InChi: 1S/C10H10N2S/c13-10-11-6-7-12(10)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,11,13)
  • InChiKey: AOCFYLGZVCPZML-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-(phenylmethyl)-1H-imidazole-2-thione
  • 1-benzyl-4-imidazoline-2-thione
  • 1-(phenylmethyl)-3H-imidazole-2-thione
  • 1-(benzyl)-3H-imidazole-2-thione
  • 23269-10-5
  • SMR000352765
  • ZINC00027668
  • A0633/0029387
  • MLS001007908

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Rattus norvegicus Dopamine beta-hydroxylase Starlite/ChEMBL References
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K00503 dopamine beta-monooxygenase [EC1.14.17.1], putative Get druggable targets OG5_129281 All targets in OG5_129281
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni dopamine-beta-monooxygenase Get druggable targets OG5_129281 All targets in OG5_129281
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0229 0.0229
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0283 0.7649 0.7649
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0383
Loa Loa (eye worm) hypothetical protein 0.0149 0.3527 0.5279
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0229 0.0553
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0383
Mycobacterium leprae HOLO-[ACYL-CARRIER PROTEIN] SYNTHASE ACPS (HOLO-ACP SYNTHASE) (CoA:APO-[ACP]PANTETHEINEPHOSPHOTRANSFERASE) (CoA:APO-[ACYL-CARRIE 0.0093 0.1801 0.5053
Brugia malayi RNase H family protein 0.0096 0.1869 0.2797
Treponema pallidum fructose-bisphosphate aldolase 0.0292 0.7925 1
Brugia malayi jmjC domain containing protein 0.0043 0.0229 0.0343
Schistosoma mansoni phosphoglucomutase 0.0096 0.1869 0.1869
Schistosoma mansoni hypothetical protein 0.0169 0.4137 0.4137
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.3315 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0778 0.1164
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0074 0.1185 0.1773
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0149 0.3527 0.3527
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0116 0.2512 0.3116
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.3527 0.5279
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0116 0.2512 1
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0426 0.103
Trypanosoma brucei hypothetical protein, conserved 0.0104 0.212 0.1913
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.7925 0.5
Onchocerca volvulus 0.0043 0.0256 0.033
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.3315 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.2476 0.5985
Brugia malayi RNase H family protein 0.0096 0.1869 0.2797
Echinococcus multilocularis ribonuclease H1 0.0096 0.1869 0.4516
Echinococcus granulosus ribonuclease H1 0.0096 0.1869 0.4516
Brugia malayi beta-lactamase family protein 0.0043 0.0256 0.0383
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0256 0.0618
Trypanosoma brucei ingi protein (ORF1) 0.0104 0.212 0.1913
Loa Loa (eye worm) hypothetical protein 0.0149 0.3527 0.5279
Trypanosoma cruzi ribonuclease H1, putative 0.0096 0.1869 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0229 0.0553
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0256 0.0383
Toxoplasma gondii ABC1 family protein 0.0043 0.0256 0.1369
Brugia malayi RNase H family protein 0.0096 0.1869 0.2797
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7499 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0292 0.7925 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0026 0.0039
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0256 0.0256
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0116 0.2512 0.7377
Echinococcus granulosus geminin 0.0169 0.4137 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0026 0.0026
Trypanosoma brucei ribonuclease H1 0.0096 0.1869 0.1655
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0256 0.0256
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0149 0.3527 0.8524
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0229 0.0343
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0383
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0076 0.1254 0.1876
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0116 0.2512 1
Giardia lamblia Ribonuclease H 0.0096 0.1869 0.2358
Trypanosoma brucei unspecified product 0.0104 0.212 0.1913
Schistosoma mansoni hypothetical protein 0.0169 0.4137 0.4137
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Onchocerca volvulus 0.0043 0.0256 0.033
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0383
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0026 0.0026
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0426 0.103
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0116 0.2512 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0104 0.212 0.1913
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0256 0.0383
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1159 0.1735
Trypanosoma brucei RNA helicase, putative 0.0359 1 1
Onchocerca volvulus 0.0043 0.0256 0.033
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0383
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0116 0.2512 0.1063
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0292 0.7925 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Leishmania major ribonuclease H1, putative 0.0096 0.1869 1
Schistosoma mansoni phosphoglucomutase 0.0096 0.1869 0.1869
Brugia malayi beta-lactamase family protein 0.0043 0.0256 0.0383
Trichomonas vaginalis set domain proteins, putative 0.0286 0.7754 0.9778
Toxoplasma gondii ribonuclease HI protein 0.0096 0.1869 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.3315 0.4223
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0229 0.0229
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0026 0.0063
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0026 0.0026
Brugia malayi beta-lactamase 0.0043 0.0256 0.0383
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.2476 0.5985
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0383
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0149 0.3527 0.3527
Schistosoma mansoni jumonji domain containing protein 0.0092 0.1744 0.1744
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0104 0.212 0.1913
Plasmodium vivax SET domain protein, putative 0.0036 0.0026 0.0104
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0026 0.0063
Echinococcus multilocularis geminin 0.0169 0.4137 1
Onchocerca volvulus 0.0036 0.0026 0.0034
Onchocerca volvulus 0.0286 0.7754 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0026 0.0039
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0149 0.3527 0.8524
Trypanosoma cruzi ribonuclease H1, putative 0.0096 0.1869 1
Schistosoma mansoni phosphoglucomutase 0.0096 0.1869 0.1869
Onchocerca volvulus Ribonuclease H1 homolog 0.0096 0.1869 0.241
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6681 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0256 0.0383
Brugia malayi Pre-SET motif family protein 0.0251 0.6681 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0026 0.0139
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0149 0.3527 0.5279
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0116 0.2512 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0026 0.0063
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0256 0.0618
Trichomonas vaginalis ribonuclease H1, putative 0.0096 0.1869 0.2103
Brugia malayi jmjC domain containing protein 0.0115 0.2476 0.3706
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0292 0.7925 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0256 0.1018
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0026 0.0026

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 4.48 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
-Log IC50 (binding) = 4.48 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 50 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) ND 0 mM Mean arterial blood pressure at 4 h post drug at po dose of 50 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
ED50 (functional) = 83 mg kg-1 Effective dose was evaluated by maximal electroshock seizure (MES) test ChEMBL. 3989820
ED50 (functional) = 90 mg kg-1 Effective dose was evaluated by subcutaneous pentylenetetrazole (Metrazol) (sc Met) seizure test ChEMBL. 3989820
IC50 (binding) = 4.48 Inhibition of dopamine beta hydroxylase ChEMBL. 7783140
IC50 (binding) = 4.48 Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally ChEMBL. 2296023
IC50 (binding) = 4.48 Inhibition of dopamine beta-hydroxylase (DbetaH) enzyme ChEMBL. 9435905
IC50 (binding) = 11 uM Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value range from 8.9-13 ChEMBL. 3612682
IC50 (binding) = 11 uM Inhibition of Dopamine beta hydroxylase in spontaneously hypertensive rats; Value range from 8.9-13 ChEMBL. 3612682
IC50 (binding) = 32 uM Inhibitory activity was determined against bovine dopamine beta-hydroxylase(DBH) ChEMBL. 2299645
IC50 (binding) = 32 uM Inhibition of Dopamine beta hydroxylase. ChEMBL. 3783606
IC50 (binding) = 32 uM Inhibitory Concentration against bovine v (DBH); Range is between (20-46). ChEMBL. 3820219
IC50 (binding) = 32 uM Inhibitory activity was determined against bovine dopamine beta-hydroxylase(DBH) ChEMBL. 2299645
IC50 (binding) = 32 uM Inhibition of Dopamine beta hydroxylase. ChEMBL. 3783606
IC50 (binding) = 32 uM Inhibitory Concentration against bovine v (DBH); Range is between (20-46). ChEMBL. 3820219
Increase (functional) ND 0 % Change in DA/NE (Dopamine/Norepinephrine) ratio after oral dosing (50 mg/kg); 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 4.5;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) = 0.83 uM Inhibitor dissociation constant vs. tyramine substrate against Dopamine beta hydroxylase at pH 6.0 ChEMBL. 3820219
Kis (binding) = 0.83 uM Inhibitor dissociation constant vs. tyramine substrate against Dopamine beta hydroxylase at pH 6.0 ChEMBL. 3820219
logP (ADMET) ND 0 Partition coefficient (logP) ChEMBL. 3820219
Potency (functional) 0.0657 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 6.3096 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.9349 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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
TD50 (ADMET) = 190 mg kg-1 Toxic dose was evaluated by neurological toxicity (the rotorod test) ChEMBL. 3989820

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
Plasmodium falciparum 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

7 literature references were collected for this gene.

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