Detailed information for compound 265997

Basic information

Technical information
  • TDR Targets ID: 265997
  • Name: 2-sulfanyl-N'-(2-sulfanylbenzoyl)benzohydrazi de
  • MW: 304.387 | Formula: C14H12N2O2S2
  • H donors: 2 H acceptors: 2 LogP: 2.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1S)NNC(=O)c1ccccc1S
  • InChi: 1S/C14H12N2O2S2/c17-13(9-5-1-3-7-11(9)19)15-16-14(18)10-6-2-4-8-12(10)20/h1-8,19-20H,(H,15,17)(H,16,18)
  • InChiKey: BCDWFVITTFIUNV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-mercapto-N'-[(2-mercaptophenyl)-oxomethyl]benzohydrazide
  • 2-sulfanyl-N'-(2-sulfanylphenyl)carbonyl-benzohydrazide
  • 2-mercapto-N'-(2-mercaptobenzoyl)benzohydrazide
  • N,N'-Bis(2-mercaptobenzoyl)hydrazide
  • NCI60_037411
  • AIDS-107006
  • AIDS107006
  • NSC704784

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 integrase Starlite/ChEMBL References
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
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
Echinococcus granulosus mannose 6 phosphate isomerase 0.0313 1 0.5
Brugia malayi mannose-6-phosphate isomerase, class I family protein 0.0313 1 0.5
Trypanosoma cruzi phosphomannose isomerase, putative 0.0313 1 0.5
Toxoplasma gondii phosphomannose isomerase type I protein 0.0313 1 0.5
Plasmodium falciparum mannose-6-phosphate isomerase, putative 0.0313 1 0.5
Trypanosoma brucei RNA helicase, putative 0.0225 0.6906 0.6906
Mycobacterium tuberculosis Probable mannose-6-phosphate isomerase ManA (phosphomannose isomerase) (phosphomannoisomerase) (PMI) (phosphohexoisomerase) (pho 0.017 0.4955 0.5
Mycobacterium ulcerans mannose-6-phosphate isomerase ManA 0.0313 1 0.5
Schistosoma mansoni mannose-6-phosphate isomerase 0.0313 1 1
Mycobacterium leprae probable mannose-6-phosphate isomerase ManA (PHOSPHOMANNOSE ISOMERASE) (PHOSPHOMANNOISOMERASE) (PMI) (PHOSPHOHEXOISOMERASE) (PHO 0.017 0.4955 0.5
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0313 1 0.5
Leishmania major phosphomannose isomerase 0.0313 1 0.5
Entamoeba histolytica phosphomannose isomerase, putative 0.0313 1 1
Trypanosoma brucei phosphomannose isomerase 0.0313 1 1
Trypanosoma cruzi phosphomannose isomerase, putative 0.0313 1 0.5
Echinococcus multilocularis mannose 6 phosphate isomerase 0.0313 1 0.5
Plasmodium vivax mannose-6-phosphate isomerase, putative 0.0313 1 0.5
Trichomonas vaginalis mannose-6-phosphate isomerase, putative 0.0313 1 0.5
Loa Loa (eye worm) mannose-6-phosphate isomerase 0.0313 1 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (binding) = 14.4 uM Cytotoxic concentration of the compound against viral replication by Reverse transcriptase ChEMBL. 12477350
CC50 (binding) = 14.4 uM Cytotoxic concentration of the compound against viral replication by Reverse transcriptase ChEMBL. 12477350
EC50 (binding) = 4.3 uM Effective concentration of the compound against viral replication by Reverse transcriptase ChEMBL. 12477350
EC50 (binding) = 4.3 uM Effective concentration of the compound against viral replication by Reverse transcriptase ChEMBL. 12477350
GI50 (functional) -5.074 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) -5.056 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) -4.968 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) -4.954 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) -4.933 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) -4.868 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) -4.74 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) -4.686 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) -4.638 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) -4.625 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) -4.602 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
IC50 (binding) = 5 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble ChEMBL. 12477350
IC50 (binding) = 5 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble ChEMBL. 12477350
IC50 (binding) = 5.1 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble ChEMBL. 12477350
IC50 (binding) = 5.1 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble ChEMBL. 12477350
IC50 (binding) = 11 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble ChEMBL. 12477350
IC50 (binding) = 11 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in strand transfer of preassemble ChEMBL. 12477350
IC50 (binding) = 12 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly ChEMBL. 12477350
IC50 (binding) = 12 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly ChEMBL. 12477350
IC50 (binding) = 18 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly ChEMBL. 12477350
IC50 (binding) = 18 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in strand transfer of postassembly ChEMBL. 12477350
IC50 (binding) = 20 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble ChEMBL. 12477350
IC50 (binding) = 20 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly ChEMBL. 12477350
IC50 (binding) = 20 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and drug for 30 min followed by DNA for 1h) in 3''-processing of preassemble ChEMBL. 12477350
IC50 (binding) = 20 uM Inhibitory activity against HIV-1 integrase (preincubated with Mg+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly ChEMBL. 12477350
IC50 (binding) = 35 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly ChEMBL. 12477350
IC50 (binding) = 35 uM Inhibitory activity against HIV-1 integrase (preincubated with Mn+2, and DNA on ice for 15 min followed by drug for 1h) in 3'' processing of postassembly ChEMBL. 12477350
IC50 (binding) > 90 uM Inhibitory activity of the compound against viral protease ChEMBL. 12477350
IC50 (binding) > 90 uM Inhibitory activity of the compound against viral protease ChEMBL. 12477350
IC50 (binding) > 100 uM Inhibitory activity of the compound against viral attachment ChEMBL. 12477350
IC50 (binding) > 100 uM Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase ChEMBL. 12477350
IC50 (binding) > 100 uM Inhibitory activity of the compound against rCdG of HIV-1 Reverse transcriptase ChEMBL. 12477350
IC50 (binding) > 100 uM Inhibitory activity of the compound against viral attachment ChEMBL. 12477350
IC50 (binding) > 100 uM Inhibitory activity of the compound against RAdT of HIV-1 Reverse transcriptase ChEMBL. 12477350
IC50 (binding) > 100 uM Inhibitory activity of the compound against rCdG of HIV-1 Reverse transcriptase ChEMBL. 12477350
TI (binding) = 3.3 Therapeutic index of the compound as the ratio of CC50 to that of EC50 value. ChEMBL. 12477350

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

1 literature reference was collected for this gene.

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