Detailed information for compound 1611142

Basic information

Technical information
  • TDR Targets ID: 1611142
  • Name: 4-phenyl-5-[2-[[2-(4-phenyl-5-sulfanylidene-1 H-1,2,4-triazol-3-yl)phenyl]amino]phenyl]-2H- 1,2,4-triazole-3-thione
  • MW: 519.643 | Formula: C28H21N7S2
  • H donors: 1 H acceptors: 4 LogP: 6.08 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Sc1nnc(n1c1ccccc1)c1ccccc1Nc1ccccc1c1nnc(n1c1ccccc1)S
  • InChi: 1S/C28H21N7S2/c36-27-32-30-25(34(27)19-11-3-1-4-12-19)21-15-7-9-17-23(21)29-24-18-10-8-16-22(24)26-31-33-28(37)35(26)20-13-5-2-6-14-20/h1-18,29H,(H,32,36)(H,33,37)
  • InChiKey: HNESGFUTTPCSLW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-phenyl-5-[2-[[2-(4-phenyl-5-thioxo-1H-1,2,4-triazol-3-yl)phenyl]amino]phenyl]-2H-1,2,4-triazole-3-thione
  • NCI60_035279
  • NSC698462
  • 4-Phenyl-5-(2-(2-(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)anilino)phenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
  • AIDS-152995
  • AIDS152995

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 Temporarily assigned gene name protein 59 0.0569 0.2893 0.2893
Schistosoma mansoni vam6/vps39 related 0.0569 0.2893 0.2893
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0105 0.6922
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0018 0.0063
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0047 0.3078
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0244 0.0244
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.0151 1
Schistosoma mansoni rap gtpase-activating protein 0.0569 0.2893 0.2893
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.006 0.3945
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.0151 0.0522
Schistosoma mansoni serine/threonine protein kinase 0.0576 0.2929 0.2929
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0244 0.0244
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.0151 0.0152
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0244 0.0244
Giardia lamblia GTOR 0.0044 0.0151 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0037 0.0118 0.78
Loa Loa (eye worm) hypothetical protein 0.0569 0.2893 0.2903
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0569 0.2893 0.2903
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0151 0.0151
Brugia malayi MH2 domain containing protein 0.0116 0.0528 0.0528
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0046 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0105 0.6922
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0244 0.0245
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0105 0.6934
Schistosoma mansoni protein kinase 0.1362 0.7031 0.7031
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0576 0.2929 0.294
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0151 1
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0576 0.2929 0.4166
Schistosoma mansoni protein kinase 0.0576 0.2929 0.2929
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0105 0.6922
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0569 0.2893 0.4114
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0076 0.5047
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0244 0.0245
Brugia malayi RNA binding protein 0.0061 0.0244 0.0244
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0105 0.0362
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0576 0.2929 0.4166
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0047 0.3078
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0569 0.2893 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.0244 0.0245
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0151 1
Echinococcus multilocularis 0.1362 0.7031 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0047 0.3078
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0528 0.053
Echinococcus granulosus protein kinase 0.1362 0.7031 0.7057
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.006 0.3945
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.0151 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0071 0.4722
Schistosoma mansoni protein kinase 0.1932 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0174 0.0175
Loa Loa (eye worm) hypothetical protein 0.0569 0.2893 0.2903
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0244 0.0244
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.1362 0.7031 0.7057
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Schistosoma mansoni hypothetical protein 0.0569 0.2893 0.2893
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.0151 0.5
Brugia malayi TAR-binding protein 0.0061 0.0244 0.0244
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0528 0.053
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0576 0.2929 0.4166
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.0151 0.0522
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.0151 0.0522
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0244 0.0244
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0569 0.2893 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0032 0.0093 0.5
Onchocerca volvulus 0.0569 0.2893 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0576 0.2929 0.294
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0105 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0151 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0105 0.6922
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.0151 0.0522
Loa Loa (eye worm) hypothetical protein 0.0569 0.2893 0.2903
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0576 0.2929 0.294
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.0151 0.0151
Echinococcus granulosus tar DNA binding protein 0.0061 0.0244 0.0245
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0046 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0058 0.3855
Echinococcus granulosus tumor protein p63 0.0328 0.1633 0.1639
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0047 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0244 0.0244
Trichomonas vaginalis PIKK family atypical protein kinase 0.0023 0.0046 0.3066
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.0151 0.0215
Echinococcus granulosus serine:threonine protein kinase mig 15 0.1925 0.9964 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.3415 0.3415
Echinococcus granulosus microtubule associated protein 2 0.0669 0.3415 0.3427
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0576 0.2929 0.294
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0105 0.0362
Brugia malayi Protein kinase domain containing protein 0.0576 0.2929 0.2929
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0569 0.2893 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.0093 0.6145
Echinococcus granulosus Vam6:Vps39 protein 0.0569 0.2893 0.2903
Loa Loa (eye worm) hypothetical protein 0.1925 0.9964 1
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0244 0.0347
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0569 0.2893 0.2893
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0174 0.0174
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0151 0.0152
Schistosoma mansoni serine/threonine protein kinase 0.0576 0.2929 0.2929
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0058 0.3855
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0031 0.0108
Echinococcus multilocularis tumor protein p63 0.0328 0.1633 0.2323
Brugia malayi hypothetical protein 0.0569 0.2893 0.2893
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.0151 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.3415 0.4857
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0569 0.2893 0.2893
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.006 0.3945

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.749 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) -4.643 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) -4.577 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.54 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
GI50 (functional) -4.494 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) -4.464 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) -4.417 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) -4.351 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) -4.247 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

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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