Detailed information for compound 1608368

Basic information

Technical information
  • TDR Targets ID: 1608368
  • Name: 1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[1-(3,5-di methylpyrazol-1-yl)-1-oxopropan-2-yl]sulfanyl -1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
  • MW: 450.601 | Formula: C18H22N6O2S3
  • H donors: 0 H acceptors: 6 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)n1nc(cc1C)C)Sc1nnc(s1)SC(C(=O)n1nc(cc1C)C)C
  • InChi: 1S/C18H22N6O2S3/c1-9-7-11(3)23(21-9)15(25)13(5)27-17-19-20-18(29-17)28-14(6)16(26)24-12(4)8-10(2)22-24/h7-8,13-14H,1-6H3
  • InChiKey: WJEJROLLAKMOQX-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[2-(3,5-dimethylpyrazol-1-yl)-1-methyl-2-oxo-ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
  • 1-(3,5-dimethyl-1-pyrazolyl)-2-[[5-[[2-(3,5-dimethyl-1-pyrazolyl)-1-methyl-2-oxoethyl]thio]-1,3,4-thiadiazol-2-yl]thio]propan-1-one
  • 1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[[2-(3,5-dimethylpyrazol-1-yl)-2-keto-1-methyl-ethyl]thio]-1,3,4-thiadiazol-2-yl]thio]propan-1-one
  • 1-(3,5-dimethylpyrazol-1-yl)-2-[[5-[1-(3,5-dimethylpyrazol-1-yl)-1-oxo-propan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
  • NSC706005
  • NCI60_037778

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
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0014 0.0014
Loa Loa (eye worm) hypothetical protein 0.568 0.9964 1
Schistosoma mansoni vam6/vps39 related 0.168 0.2909 0.2909
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0043 0.0022 0.039
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Brugia malayi Temporarily assigned gene name protein 59 0.168 0.2909 0.2909
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0158 0.4963
Schistosoma mansoni hypothetical protein 0.168 0.2909 0.2909
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0022 0.0266
Echinococcus granulosus serine protein kinase ATM 0.0038 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.014 0.4327
Echinococcus granulosus tumor protein p63 0.0765 0.1297 0.1302
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0043 0.0976
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0068 0.0067 0.018
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0038 0.0014 0.0014
Trypanosoma cruzi target of rapamycin kinase 3 0.0161 0.0231 0.0749
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.168 0.2909 0.2909
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.17 0.2945 0.4185
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0202 0.0304 0.1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0014 0.0014
Schistosoma mansoni fkbp-rapamycin associated protein 0.0038 0.0014 0.0014
Brugia malayi hypothetical protein 0.168 0.2909 0.2909
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0202 0.0304 0.1
Schistosoma mansoni hypothetical protein 0.0038 0.0014 0.0014
Echinococcus granulosus serine:threonine protein kinase mig 15 0.568 0.9964 1
Schistosoma mansoni Smad4 0.0036 0.0011 0.0011
Echinococcus granulosus microtubule associated protein 2 0.3866 0.6764 0.6789
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.17 0.2945 0.4185
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0084 0.0095 0.0279
Giardia lamblia GTOR 0.0202 0.0304 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0036 0.0011 0.0016
Onchocerca volvulus 0.0112 0.0145 0.0497
Schistosoma mansoni smad1 5 8 and 0.0036 0.0011 0.0011
Echinococcus multilocularis tumor protein p63 0.0765 0.1297 0.1843
Echinococcus multilocularis serine protein kinase ATM 0.0038 0.0014 0.0021
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0068 0.0067 0.018
Entamoeba histolytica hypothetical protein 0.0159 0.0227 0.7331
Schistosoma mansoni cellular tumor antigen P53 0.0112 0.0145 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0076 0.008 0.008
Brugia malayi MH1 domain containing protein 0.0036 0.0011 0.0011
Brugia malayi TAR-binding protein 0.0076 0.008 0.008
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0045 0.0045
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.168 0.2909 1
Schistosoma mansoni smad1 5 8 and 0.0036 0.0011 0.0011
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.4021 0.7038 0.7063
Brugia malayi MH2 domain containing protein 0.0036 0.0011 0.0011
Schistosoma mansoni smad 0.0036 0.0011 0.0011
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0202 0.0304 0.1
Schistosoma mansoni hypothetical protein 0.0159 0.0227 0.0227
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.17 0.2945 0.2956
Loa Loa (eye worm) Smad1 0.0036 0.0011 0.0011
Echinococcus granulosus Vam6:Vps39 protein 0.168 0.2909 0.292
Brugia malayi hypothetical protein 0.0159 0.0227 0.0227
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0038 0.0014 0.0014
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0139 0.4316
Brugia malayi MH2 domain containing protein 0.0036 0.0011 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0121 0.016 0.5037
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0161 0.0231 0.0749
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0202 0.0304 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0068 0.0067 0.1803
Loa Loa (eye worm) transcription factor SMAD2 0.0535 0.0891 0.0895
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.17 0.2945 0.2956
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.014 0.4327
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0159 0.0227 0.0227
Schistosoma mansoni serine/threonine protein kinase 0.17 0.2945 0.2945
Trichomonas vaginalis PIKK family atypical protein kinase 0.0173 0.0252 0.8197
Trichomonas vaginalis PIKK family atypical protein kinase 0.0161 0.0231 0.7477
Entamoeba histolytica hypothetical protein 0.0159 0.0227 0.7331
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.168 0.2909 0.4134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.168 0.2909 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.008 0.008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.014 0.4327
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0202 0.0304 1
Schistosoma mansoni transcription factor LCR-F1 0.0159 0.0227 0.0227
Trichomonas vaginalis PIKK family atypical protein kinase 0.0121 0.016 0.5037
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.168 0.2909 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0068 0.0067 0.1803
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.17 0.2945 0.2956
Loa Loa (eye worm) hypothetical protein 0.0038 0.0014 0.0014
Schistosoma mansoni smad1 5 8 and 0.0036 0.0011 0.0011
Echinococcus granulosus TGF beta signal transducer SmadC 0.0036 0.0011 0.0011
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0202 0.0304 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0161 0.0231 0.7477
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0068 0.0067 0.018
Echinococcus granulosus protein kinase 0.4021 0.7038 0.7063
Trichomonas vaginalis PIKK family atypical protein kinase 0.0161 0.0231 0.7477
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0038 0.0014 0.0021
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0202 0.0304 0.1
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0202 0.0304 0.0304
Loa Loa (eye worm) MH2 domain-containing protein 0.0036 0.0011 0.0011
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0161 0.0231 0.6934
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.17 0.2945 0.4185
Loa Loa (eye worm) TAR-binding protein 0.0076 0.008 0.008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0161 0.0231 0.7477
Loa Loa (eye worm) hypothetical protein 0.168 0.2909 0.292
Schistosoma mansoni microtubule-associated protein tau 0.3866 0.6764 0.6764
Loa Loa (eye worm) hypothetical protein 0.0112 0.0145 0.0145
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0036 0.0011 0.0016
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.008 0.008
Schistosoma mansoni serine/threonine protein kinase 0.17 0.2945 0.2945
Schistosoma mansoni tar DNA-binding protein 0.0076 0.008 0.008
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.168 0.2909 1
Schistosoma mansoni rap gtpase-activating protein 0.168 0.2909 0.2909
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.17 0.2945 0.2956
Echinococcus multilocularis Smad4 0.0036 0.0011 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0068 0.0067 0.1803
Entamoeba histolytica hypothetical protein 0.0159 0.0227 0.7331
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0036 0.0011 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0202 0.0304 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0068 0.0067 0.0067
Trichomonas vaginalis PIKK family atypical protein kinase 0.0121 0.016 0.5037
Loa Loa (eye worm) RNA binding protein 0.0076 0.008 0.008
Entamoeba histolytica hypothetical protein 0.0159 0.0227 0.7331
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0096 0.0116 0.035
Echinococcus granulosus smad 0.0036 0.0011 0.0011
Echinococcus multilocularis smad 0.0036 0.0011 0.0016
Trichomonas vaginalis PIKK family atypical protein kinase 0.0136 0.0186 0.594
Trichomonas vaginalis PIKK family atypical protein kinase 0.0068 0.0067 0.1803
Echinococcus multilocularis microtubule associated protein 2 0.3866 0.6764 0.9612
Trichomonas vaginalis PIKK family atypical protein kinase 0.0068 0.0067 0.1803
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0045 0.0045
Brugia malayi MH1 domain containing protein 0.0036 0.0011 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.014 0.4327
Loa Loa (eye worm) MH1 domain-containing protein 0.0036 0.0011 0.0011
Loa Loa (eye worm) phosphatidylinositol 3 0.0202 0.0304 0.0305
Schistosoma mansoni protein kinase 0.57 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.002 0.002
Echinococcus granulosus Smad4 0.0036 0.0011 0.0011
Trichomonas vaginalis PIKK family atypical protein kinase 0.0131 0.0179 0.5673
Loa Loa (eye worm) hypothetical protein 0.168 0.2909 0.292
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0139 0.4316
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0202 0.0304 0.0305
Schistosoma mansoni protein kinase 0.4021 0.7038 0.7038
Schistosoma mansoni tar DNA-binding protein 0.0076 0.008 0.008
Loa Loa (eye worm) MH2 domain-containing protein 0.0535 0.0891 0.0895
Echinococcus multilocularis 0.4021 0.7038 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0109 0.0139 0.4316
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0068 0.0067 0.0067
Brugia malayi Smad1 0.0036 0.0011 0.0011
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0202 0.0304 0.0304
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0068 0.0067 0.0067
Echinococcus multilocularis tar DNA binding protein 0.0076 0.008 0.0114
Echinococcus granulosus mothers against decapentaplegic 5 0.0036 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0043 0.0022 0.0022
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0045 0.0045
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.008 0.008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0161 0.0231 0.7477
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0068 0.0067 0.0095
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0068 0.0067 0.018
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0014 0.0014
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0202 0.0304 0.0432
Loa Loa (eye worm) hypothetical protein 0.0056 0.0045 0.0045
Loa Loa (eye worm) phosphatidylinositol 3 0.0068 0.0067 0.0067
Echinococcus granulosus tar DNA binding protein 0.0076 0.008 0.008
Trichomonas vaginalis PIKK family atypical protein kinase 0.0202 0.0304 1
Schistosoma mansoni protein kinase 0.17 0.2945 0.2945
Toxoplasma gondii target of rapamycin (TOR), putative 0.0151 0.0212 1
Onchocerca volvulus 0.168 0.2909 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.012 0.0158 0.4963
Trichomonas vaginalis PIKK family atypical protein kinase 0.0202 0.0304 1
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.168 0.2909 0.2909
Loa Loa (eye worm) hypothetical protein 0.168 0.2909 0.292
Brugia malayi MH2 domain containing protein 0.0535 0.0891 0.0891
Brugia malayi RNA binding protein 0.0076 0.008 0.008
Schistosoma mansoni tar DNA-binding protein 0.0076 0.008 0.008
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0202 0.0304 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0151 0.0212 0.684
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0159 0.0227 0.0322
Brugia malayi Protein kinase domain containing protein 0.17 0.2945 0.2945
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0038 0.0014 0.0014

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 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 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 UO-31 Renal 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 ACHN Renal 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 HL-60(TB) Leukemia 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 HOP-92 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 DU-145 Prostate 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 MALME-3M Melanoma 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 SK-MEL-5 Melanoma 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.

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