Detailed information for compound 1592564

Basic information

Technical information
  • TDR Targets ID: 1592564
  • Name: (5Z)-3-[2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-pheny lprop-2-enylidene]imidazol-1-yl]-2,3,6,7-tetr ahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol- 6-yl]-2-phenyl-5-[(E)-3-phenylprop-2-enyliden e]imidazol-4-one
  • MW: 740.894 | Formula: C44H32N6O2S2
  • H donors: 2 H acceptors: 2 LogP: 10.15 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C1/C(=C/C=C/c2ccccc2)/N=C(N1C1Nc2c(S1)cc1c(c2)SC(N1)N1C(=N/C(=C\C=C\c2ccccc2)/C1=O)c1ccccc1)c1ccccc1
  • InChi: 1S/C44H32N6O2S2/c51-41-33(25-13-19-29-15-5-1-6-16-29)45-39(31-21-9-3-10-22-31)49(41)43-47-35-27-38-36(28-37(35)53-43)48-44(54-38)50-40(32-23-11-4-12-24-32)46-34(42(50)52)26-14-20-30-17-7-2-8-18-30/h1-28,43-44,47-48H/b19-13+,20-14+,33-25-,34-26-
  • InChiKey: UIPPEAHCSMVVNC-PMQQTWLNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[2-[5-oxo-2-phenyl-4-(3-phenylprop-2-enylidene)imidazol-1-yl]-2,3,6,7-tetrahydro-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-(3-phenylprop-2-enylidene)imidazol-4-one
  • 3-[2-[5-oxo-2-phenyl-4-(3-phenylprop-2-enylidene)imidazol-1-yl]-2,3,6,7-tetrahydrothiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-(3-phenylprop-2-enylidene)imidazol-4-one
  • (5Z)-3-[2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-2,3,6,7-tetrahydrothiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-[(E)-3-phenylprop-2-enylidene]imidazol-4-one
  • 3-[2-[5-oxo-2-phenyl-4-(3-phenylprop-2-enylidene)-1-imidazolyl]-2,3,6,7-tetrahydrothiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-(3-phenylprop-2-enylidene)-4-imidazolone
  • (5Z)-3-[2-[(4Z)-5-oxo-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]-1-imidazolyl]-2,3,6,7-tetrahydrothiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-[(E)-3-phenylprop-2-enylidene]-4-imidazolone
  • 3-[2-[5-keto-2-phenyl-4-(3-phenylprop-2-enylidene)imidazol-1-yl]-2,3,6,7-tetrahydrothiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-(3-phenylprop-2-enylidene)imidazol-4-one
  • (5Z)-3-[2-[(4Z)-5-keto-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]imidazol-1-yl]-2,3,6,7-tetrahydrothiazolo[5,4-f][1,3]benzothiazol-6-yl]-2-phenyl-5-[(E)-3-phenylprop-2-enylidene]imidazol-4-one
  • NSC713687
  • NCI60_039549

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Entamoeba histolytica hypothetical protein 0.0074 0.0599 0.0723
Brugia malayi 6-phosphofructokinase 0.0218 0.1903 0.6664
Schistosoma mansoni 6-phosphofructokinase 0.0218 0.1903 0.2499
Brugia malayi 6-phosphofructokinase 0.0218 0.1903 0.6664
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0218 0.1903 0.6409
Trypanosoma brucei carbonic anhydrase-like protein 0.0322 0.285 1
Onchocerca volvulus 0.0059 0.0463 0.2574
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0013 0.0018
Loa Loa (eye worm) hypothetical protein 0.0137 0.1169 0.4073
Entamoeba histolytica hypothetical protein 0.0074 0.0599 0.0723
Schistosoma mansoni carbonic anhydrase-related 0.0137 0.1169 0.1534
Entamoeba histolytica carbonic anhydrase, putative 0.0274 0.2416 1
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0218 0.1903 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0801 0.7214 0.9471
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0322 0.285 1
Schistosoma mansoni hypothetical protein 0.0033 0.0219 0.0288
Echinococcus granulosus carbonic anhydrase 0.0137 0.1169 0.1519
Echinococcus multilocularis carbonic anhydrase 0.0137 0.1169 0.1519
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0137 0.1169 0.4073
Echinococcus granulosus carbonic anhydrase 0.0137 0.1169 0.1519
Echinococcus multilocularis carbonic anhydrase 0.0137 0.1169 0.1519
Loa Loa (eye worm) 6-phosphofructokinase 0.0218 0.1903 0.6664
Entamoeba histolytica hypothetical protein 0.0074 0.0599 0.0723
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0219 0.0271
Leishmania major carbonic anhydrase-like protein 0.0322 0.285 1
Brugia malayi phosphofructokinase 0.0218 0.1903 0.6664
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0219 0.0726
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0013 0.0018
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0059 0.0458 1
Leishmania major carbonic anhydrase family protein, putative 0.0274 0.2416 0.5414
Toxoplasma gondii 6-phosphofructokinase 0.0059 0.0458 0.2544
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0379 0.3374 0.3016
Entamoeba histolytica phosphofructokinase, putative 0.0218 0.1903 0.7384
Echinococcus granulosus 6 phosphofructokinase 0.0218 0.1903 0.2486
Loa Loa (eye worm) hypothetical protein 0.007 0.0564 0.194
Mycobacterium leprae Probable transmembrane transport protein 0.0233 0.2044 0.2742
Plasmodium vivax 6-phosphofructokinase, putative 0.0059 0.0458 1
Schistosoma mansoni hypothetical protein 0.0033 0.0219 0.0288
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0322 0.285 0.3741
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0013 0.0018
Trichomonas vaginalis phosphofructokinase, putative 0.0059 0.0458 0.0415
Echinococcus multilocularis carbonic anhydrase II 0.0322 0.285 0.373
Schistosoma mansoni nuclear hormone receptor 0.001 0.0013 0.0018
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0088 0.0261
Loa Loa (eye worm) phosphofructokinase 0.0218 0.1903 0.6664
Echinococcus granulosus geminin 0.0167 0.1446 0.1885
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0059 0.0458 0.2544
Schistosoma mansoni hypothetical protein 0.0137 0.1169 0.1534
Echinococcus granulosus carbonic anhydrase 0.0137 0.1169 0.1519
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0219 0.0271
Onchocerca volvulus Putative sulfate transporter 0.0202 0.1759 1
Trichomonas vaginalis phosphofructokinase, putative 0.0218 0.1903 0.1867
Echinococcus granulosus GPCR family 2 0.0033 0.0219 0.0271
Schistosoma mansoni 6-phosphofructokinase 0.0218 0.1903 0.2499
Echinococcus multilocularis 6 phosphofructokinase 0.0218 0.1903 0.2486
Schistosoma mansoni hypothetical protein 0.0033 0.0219 0.0288
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0013 0.0018
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0137 0.1169 0.4073
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0218 0.1903 0.1078
Toxoplasma gondii phosphofructokinase PFKII 0.0059 0.0458 0.2544
Schistosoma mansoni thyroid hormone receptor 0.001 0.0013 0.0018
Schistosoma mansoni carbonic anhydrase 0.0274 0.2416 0.3172
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0322 0.285 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0322 0.285 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0059 0.0458 0.2544
Trichomonas vaginalis phosphofructokinase, putative 0.0059 0.0458 0.0415
Brugia malayi hypothetical protein 0.0074 0.0599 0.2066
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0137 0.1169 0.4073
Plasmodium vivax 6-phosphofructokinase, putative 0.0059 0.0458 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.0599 0.0771
Loa Loa (eye worm) hypothetical protein 0.0137 0.1169 0.4073
Trichomonas vaginalis phosphofructokinase, putative 0.0059 0.0458 0.0415
Schistosoma mansoni hypothetical protein 0.0167 0.1446 0.1899
Schistosoma mansoni cpg binding protein 0.0063 0.0494 0.0648
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.009 0.01
Schistosoma mansoni cpg binding protein 0.0059 0.0463 0.0608
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0013 0.0018
Schistosoma mansoni hypothetical protein 0.0167 0.1446 0.1899
Schistosoma mansoni hypothetical protein 0.007 0.0564 0.074
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0219 0.0726
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0219 0.0271
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0057 0.0057
Trichomonas vaginalis phosphofructokinase, putative 0.0059 0.0458 0.0415
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0057 0.0057
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0137 0.1169 0.4073
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.086 0.2986
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0564 0.194
Loa Loa (eye worm) CXXC zinc finger family protein 0.0059 0.0463 0.1584
Plasmodium falciparum carbonic anhydrase 0.0137 0.1169 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0013 0.0018
Echinococcus multilocularis cpg binding protein 0.0063 0.0494 0.0632
Entamoeba histolytica hypothetical protein 0.0074 0.0599 0.0723
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.0599 0.0787
Echinococcus multilocularis carbonic anhydrase 0.0137 0.1169 0.1519
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0218 0.1903 0.6409
Schistosoma mansoni cpg binding protein 0.0063 0.0494 0.0648
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0059 0.0458 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.0599 0.0771
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0126 0.1068 0.1403
Toxoplasma gondii histone lysine methyltransferase SET1 0.0112 0.0946 0.7666
Mycobacterium ulcerans 6-phosphofructokinase 0.0218 0.1903 0.1725
Echinococcus granulosus cpg binding protein 0.0063 0.0494 0.0632
Trichomonas vaginalis conserved hypothetical protein 0.1107 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0218 0.1903 0.6664
Echinococcus multilocularis GPCR, family 2 0.0033 0.0219 0.0271
Trichomonas vaginalis phosphofructokinase, putative 0.0059 0.0458 0.0415
Schistosoma mansoni hypothetical protein 0.0074 0.0599 0.0787
Loa Loa (eye worm) hypothetical protein 0.0137 0.1169 0.4073
Onchocerca volvulus 0.0202 0.1759 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0322 0.285 0.3741
Trichomonas vaginalis phosphofructokinase, putative 0.0218 0.1903 0.1867
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0219 0.0726
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0961 0.867 1
Schistosoma mansoni thyroid hormone receptor 0.001 0.0013 0.0018
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0057 0.0057
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0057 0.0074
Echinococcus granulosus carbonic anhydrase II 0.0322 0.285 0.373
Trichomonas vaginalis phosphofructokinase, putative 0.0059 0.0458 0.0415
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0274 0.2416 1
Brugia malayi CXXC zinc finger family protein 0.0059 0.0463 0.1584
Schistosoma mansoni carbonic anhydrase-related 0.0137 0.1169 0.1534
Toxoplasma gondii hypothetical protein 0.0137 0.1169 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.086 0.2986
Entamoeba histolytica phosphofructokinase, putative 0.0218 0.1903 0.7384
Schistosoma mansoni carbonic anhydrase 0.0137 0.1169 0.1534
Loa Loa (eye worm) hypothetical protein 0.0103 0.086 0.2986
Echinococcus multilocularis geminin 0.0167 0.1446 0.1885
Entamoeba histolytica phosphofructokinase, putative 0.0218 0.1903 0.7384
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.086 0.2986
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0013 0.0018
Schistosoma mansoni carbonic anhydrase-related 0.0137 0.1169 0.1534
Schistosoma mansoni hypothetical protein 0.0033 0.0219 0.0288
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0059 0.0458 1
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0059 0.0458 0.0415
Trichomonas vaginalis phosphofructokinase, putative 0.0218 0.1903 0.1867
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0013 0.0018
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0057 0.0057
Loa Loa (eye worm) histone methyltransferase 0.0018 0.009 0.0269
Echinococcus granulosus dnaJ subfamily B 0.0845 0.7616 1
Echinococcus multilocularis dnaJ subfamily B 0.0845 0.7616 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0137 0.1169 0.4073
Trichomonas vaginalis conserved hypothetical protein 0.1107 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0322 0.285 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0322 0.285 1
Mycobacterium ulcerans carbonic anhydrase 0.0274 0.2416 0.2249
Loa Loa (eye worm) carbonic anhydrase 3 0.0322 0.285 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0137 0.1169 0.4073
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.009 0.01
Loa Loa (eye worm) hypothetical protein 0.0033 0.0219 0.0726
Schistosoma mansoni coup transcription factor 0.001 0.0013 0.0018
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0233 0.2044 0.1263
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0219 0.0271
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0059 0.0458 0.2544
Schistosoma mansoni hypothetical protein 0.0845 0.7616 1
Trichomonas vaginalis phosphofructokinase, putative 0.0218 0.1903 0.1867
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0013 0.0018

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.653 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.552 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.536 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.411 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.393 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.379 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.26 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.177 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (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.

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