Detailed information for compound 1452528

Basic information

Technical information
  • TDR Targets ID: 1452528
  • Name: (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]me thylidene]-3-methyl-2-sulfanylideneimidazolid in-4-one
  • MW: 342.387 | Formula: C18H15FN2O2S
  • H donors: 1 H acceptors: 1 LogP: 3.43 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C1N/C(=C\c2ccccc2OCc2ccccc2F)/C(=O)N1C
  • InChi: 1S/C18H15FN2O2S/c1-21-17(22)15(20-18(21)24)10-12-6-3-5-9-16(12)23-11-13-7-2-4-8-14(13)19/h2-10H,11H2,1H3,(H,20,24)/b15-10-
  • InChiKey: WSURHUMBXYKCFM-GDNBJRDFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylene]-3-methyl-2-thioxo-imidazolidin-4-one
  • (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylene]-3-methyl-2-thioxo-4-imidazolidinone
  • (5Z)-5-[2-(2-fluorobenzyl)oxybenzylidene]-3-methyl-2-thioxo-imidazolidin-4-one
  • (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-imidazolidin-4-one
  • ZINC00094098
  • 5-{2-[(2-fluorobenzyl)oxy]benzylidene}-3-methyl-2-thioxo-4-imidazolidinone
  • MLS000574009
  • SMR000195597

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH1 domain containing protein 0.0023 0.0173 0.0173
Echinococcus multilocularis mothers against decapentaplegic 6 0.0019 0.0099 0.0111
Brugia malayi MH1 domain containing protein 0.0023 0.0173 0.0173
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0506 0.1157
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0506 0.1157
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0506 0.1157
Schistosoma mansoni Smad4 0.0042 0.0484 0.0954
Brugia malayi MH2 domain containing protein 0.0042 0.0484 0.0484
Brugia malayi hypothetical protein 0.0018 0.0081 0.0081
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.0484 0.0538
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.2679 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0506 0.0506
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0506 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.3267 0.3267
Loa Loa (eye worm) Smad1 0.0042 0.0484 0.0484
Loa Loa (eye worm) MH2 domain-containing protein 0.0619 1 1
Echinococcus granulosus Smad4 0.0042 0.0484 0.0538
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0241 0.3858
Schistosoma mansoni hypothetical protein 0.0098 0.1398 0.2755
Schistosoma mansoni tar DNA-binding protein 0.0321 0.5077 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0173 0.0173
Echinococcus granulosus smad 0.0042 0.0484 0.0538
Echinococcus multilocularis GPCR, family 2 0.0098 0.1398 0.1554
Schistosoma mansoni smad 0.0042 0.0484 0.0954
Brugia malayi MH2 domain containing protein 0.0042 0.0484 0.0484
Schistosoma mansoni Smad4 0.0019 0.0099 0.0196
Schistosoma mansoni hypothetical protein 0.0175 0.2682 0.5282
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0075 0.0084
Loa Loa (eye worm) nuclear factor I 0.0023 0.0173 0.0173
Schistosoma mansoni hypothetical protein 0.0098 0.1398 0.2755
Brugia malayi MH1 domain containing protein 0.0042 0.0484 0.0484
Brugia malayi Smad1 0.0042 0.0484 0.0484
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0308 0.4877 0.4877
Brugia malayi isocitrate dehydrogenase 0.0017 0.0075 0.0075
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0075 0.1489
Schistosoma mansoni hypothetical protein 0.0175 0.2682 0.5282
Brugia malayi beta-lactamase 0.0043 0.0506 0.0506
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0506 0.1157
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.0484 0.0954
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0017 0.0075 0.1489
Loa Loa (eye worm) RNA binding protein 0.0321 0.5077 0.5077
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0506 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0506 0.1157
Loa Loa (eye worm) hypothetical protein 0.0043 0.0506 0.0506
Brugia malayi beta-lactamase family protein 0.0043 0.0506 0.0506
Echinococcus granulosus neuropeptide s receptor 0.0558 0.9 1
Echinococcus granulosus mothers against decapentaplegic 2 0.0019 0.0099 0.0111
Schistosoma mansoni hypothetical protein 0.0211 0.3267 0.6435
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0308 0.4877 0.4877
Brugia malayi N-terminal motif family protein 0.0175 0.2679 0.2679
Brugia malayi RNA binding protein 0.0321 0.5077 0.5077
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0075 0.1489
Echinococcus multilocularis smad 0.0042 0.0484 0.0538
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0506 0.1157
Loa Loa (eye worm) hypothetical protein 0.0043 0.0506 0.0506
Echinococcus multilocularis Smad4 0.0042 0.0484 0.0538
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0506 0.1157
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0506 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.9 1
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0241 0.4772
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0506 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0075 0.0084
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0098 0.1398 0.1554
Loa Loa (eye worm) TAR-binding protein 0.0321 0.5077 0.5077
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0075 0.0084
Toxoplasma gondii ABC1 family protein 0.0043 0.0506 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0506 0.0506
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0506 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0241 0.4772
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0506 0.0562
Loa Loa (eye worm) hypothetical protein 0.0027 0.0241 0.0241
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0241 0.4772
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0241 0.4772
Echinococcus granulosus mothers against decapentaplegic 6 0.0019 0.0099 0.0111
Echinococcus granulosus geminin 0.0175 0.2682 0.298
Schistosoma mansoni smad1 5 8 and 0.0042 0.0484 0.0954
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.9 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0098 0.1398 0.1398
Echinococcus granulosus tar DNA binding protein 0.0321 0.5077 0.5641
Schistosoma mansoni tar DNA-binding protein 0.0321 0.5077 1
Echinococcus multilocularis geminin 0.0175 0.2682 0.298
Echinococcus granulosus GPCR family 2 0.0098 0.1398 0.1554
Toxoplasma gondii isocitrate dehydrogenase 0.0017 0.0075 0.1489
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0241 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0506 1
Schistosoma mansoni Smad4 0.0019 0.0099 0.0196
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0241 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0.0075 0.0172
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0075 0.1489
Loa Loa (eye worm) hypothetical protein 0.0175 0.2679 0.2679
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0506 0.0562
Schistosoma mansoni tar DNA-binding protein 0.0321 0.5077 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.076 0.076
Mycobacterium ulcerans beta-lactamase 0.0043 0.0506 1
Schistosoma mansoni tar DNA-binding protein 0.0321 0.5077 1
Brugia malayi Latrophilin receptor protein 2 0.0098 0.1398 0.1398
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.9 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0506 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0098 0.1398 0.1554
Brugia malayi beta-lactamase family protein 0.0043 0.0506 0.0506
Mycobacterium leprae Probable lipase LipE 0.0043 0.0506 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0506 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0098 0.1398 0.1554
Trichomonas vaginalis esterase, putative 0.0043 0.0506 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0506 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0484 0.0484
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0506 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0017 0.0075 0.1489
Mycobacterium tuberculosis Conserved protein 0.0043 0.0506 0.1157
Leishmania major hypothetical protein, conserved 0.0043 0.0506 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0506 1
Leishmania major hypothetical protein, conserved 0.0027 0.0241 0.4772
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0099 0.0099
Schistosoma mansoni hypothetical protein 0.0098 0.1398 0.2755
Loa Loa (eye worm) hypothetical protein 0.0098 0.1398 0.1398
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0506 0.0996
Schistosoma mansoni smad1 5 8 and 0.0042 0.0484 0.0954
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0075 0.0148
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0506 0.0506
Onchocerca volvulus 0.0043 0.0506 0.1575
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.0484 0.0538
Brugia malayi hypothetical protein 0.0027 0.0241 0.0241
Loa Loa (eye worm) hypothetical protein 0.0043 0.0506 0.0506
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.0484 0.0538
Schistosoma mansoni smad 0.0019 0.0099 0.0196
Brugia malayi MH2 domain containing protein 0.0019 0.0099 0.0099
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0321 0.5077 0.5077
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0506 0.0506
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0506 0.0996
Loa Loa (eye worm) hypothetical protein 0.0019 0.0099 0.0099
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0098 0.1398 0.1554
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0099 0.0099
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0506 0.5
Echinococcus multilocularis mothers against decapentaplegic 2 0.0019 0.0099 0.0111
Schistosoma mansoni tar DNA-binding protein 0.0321 0.5077 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0484 0.0484
Loa Loa (eye worm) transcription factor SMAD2 0.0619 1 1
Onchocerca volvulus 0.0043 0.0506 0.1575
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0075 0.0075
Onchocerca volvulus 0.0043 0.0506 0.1575
Brugia malayi Cytochrome P450 family protein 0.0059 0.076 0.076
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0017 0.0075 0.1489
Loa Loa (eye worm) hypothetical protein 0.0043 0.0506 0.0506
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0308 0.4877 0.4877
Brugia malayi TAR-binding protein 0.0321 0.5077 0.5077
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0506 0.5
Schistosoma mansoni hypothetical protein 0.0098 0.1398 0.2755
Loa Loa (eye worm) hypothetical protein 0.0043 0.0506 0.0506
Mycobacterium tuberculosis Conserved protein 0.0043 0.0506 0.1157
Echinococcus multilocularis tar DNA binding protein 0.0321 0.5077 0.5641
Schistosoma mansoni smad1 5 8 and 0.0042 0.0484 0.0954
Brugia malayi Calcitonin receptor-like protein seb-1 0.0308 0.4877 0.4877
Mycobacterium ulcerans lipase LipD 0.0043 0.0506 1
Brugia malayi MH1 domain containing protein 0.0042 0.0484 0.0484
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0075 0.0084
Brugia malayi RNA recognition motif domain containing protein 0.0321 0.5077 0.5077
Brugia malayi mothers against decapentaplegic homolog 3 0.0019 0.0099 0.0099
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0075 0.0084
Mycobacterium tuberculosis Conserved protein 0.0043 0.0506 0.1157
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0098 0.1398 0.1398
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.0484 0.0538
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0075 0.0084
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.437 1
Brugia malayi latrophilin 2 splice variant baaae 0.0211 0.3267 0.3267

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.562341325 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.412537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.