Detailed information for compound 225240

Basic information

Technical information
  • TDR Targets ID: 225240
  • Name: N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chl oro-5-methyl-2-sulfanylbenzenesulfonamide
  • MW: 395.887 | Formula: C15H14ClN5O2S2
  • H donors: 2 H acceptors: 4 LogP: 3.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Sc1cc(Cl)c(cc1S(=O)(=O)Nc1nn(c(n1)N)c1ccccc1)C
  • InChi: 1S/C15H14ClN5O2S2/c1-9-7-13(12(24)8-11(9)16)25(22,23)20-15-18-14(17)21(19-15)10-5-3-2-4-6-10/h2-8,24H,1H3,(H3,17,18,19,20)
  • InChiKey: VSKAITXBYUPJDI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanyl-benzenesulfonamide
  • N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chloro-2-mercapto-5-methylbenzenesulfonamide
  • N-(5-azanyl-1-phenyl-1,2,4-triazol-3-yl)-4-chloro-5-methyl-2-sulfanyl-benzenesulfonamide
  • N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-4-chloro-2-mercapto-5-methyl-benzenesulfonamide
  • 4-Chloro-N-(5-imino-1-phenyl-2,5-dihydro-1H-1,2,4-triazol-3-yl)-2-mercapto-5-methylbenzenesulfonamide
  • AIDS-030451
  • AIDS030451
  • NSC674001
  • NCI60_026180

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

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
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Loa Loa (eye worm) beta-lactamase 0.0035 0.0401 0.0401
Schistosoma mansoni protein phosphatase 2C 0.0024 0.0132 0.0132
Schistosoma mansoni hypothetical protein 0.0125 0.2689 0.2689
Loa Loa (eye worm) hypothetical protein 0.0026 0.0166 0.0166
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0476 0.089
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.0874 0.0874
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Echinococcus multilocularis neuroligin 0.007 0.1286 0.1286
Onchocerca volvulus 0.007 0.1286 0.2406
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.007 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.003 0.0268 0.0268
Onchocerca volvulus 0.0035 0.0401 0.075
Plasmodium vivax SET domain protein, putative 0.0029 0.025 0.6222
Echinococcus multilocularis peregrin 0.0028 0.0232 0.0232
Echinococcus granulosus lamin dm0 0.0026 0.0179 0.0179
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0401 0.5
Schistosoma mansoni phd/f-box containing protein 0.0024 0.0132 0.0132
Mycobacterium leprae Probable lipase LipE 0.0035 0.0401 0.5
Brugia malayi jmjC domain containing protein 0.0024 0.0132 0.0132
Schistosoma mansoni hypothetical protein 0.0164 0.3686 0.3686
Echinococcus granulosus para nitrobenzyl esterase 0.007 0.1286 0.1286
Brugia malayi jmjC domain containing protein 0.0024 0.0132 0.0132
Echinococcus granulosus peregrin 0.0028 0.0232 0.0232
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0401 0.0399
Loa Loa (eye worm) jmjC domain-containing protein 0.0091 0.1831 0.1831
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0401 1
Leishmania major hypothetical protein, conserved 0.0035 0.0401 1
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Echinococcus multilocularis geminin 0.0164 0.3686 0.3686
Echinococcus multilocularis acetylcholinesterase 0.0413 1 1
Brugia malayi beta-lactamase 0.0035 0.0401 0.0401
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0401 0.0399
Schistosoma mansoni jumonji domain containing protein 0.0024 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0035 0.0401 0.0401
Brugia malayi Pre-SET motif family protein 0.0029 0.025 0.025
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0401 0.1051
Brugia malayi beta-lactamase family protein 0.0035 0.0401 0.0401
Echinococcus granulosus lysine specific demethylase 6a 0.0024 0.0132 0.0132
Schistosoma mansoni neuroligin 3 (S09 family) 0.007 0.1286 0.1286
Toxoplasma gondii ABC1 family protein 0.0035 0.0401 1
Echinococcus multilocularis JmjC domain containing protein 4 0.0024 0.0132 0.0132
Brugia malayi Carboxylesterase family protein 0.007 0.1286 0.1286
Brugia malayi Carboxylesterase family protein 0.007 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0024 0.0132 0.0132
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.025 0.4361
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.0874 0.0874
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0413 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.007 0.1286 0.1853
Echinococcus granulosus phd:f box containing protein 0.0024 0.0132 0.0132
Onchocerca volvulus 0.023 0.5346 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0232 0.0232
Loa Loa (eye worm) acetylcholinesterase 1 0.0413 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0091 0.1831 0.1831
Trichomonas vaginalis chromobox protein, putative 0.0068 0.123 0.2008
Echinococcus multilocularis phd:f box containing protein 0.0024 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0035 0.0401 0.0401
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0232 0.5794
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0024 0.0132 0.0132
Schistosoma mansoni jumonji domain containing protein 0.0131 0.283 0.283
Brugia malayi jmjC domain containing protein 0.015 0.3313 0.3313
Onchocerca volvulus Alhambra homolog 0.0028 0.0232 0.0435
Echinococcus granulosus lysine specific demethylase 5A 0.0091 0.1831 0.1831
Schistosoma mansoni phosphatidylserine receptor 0.0024 0.0132 0.0132
Loa Loa (eye worm) jmjC domain-containing protein 0.0024 0.0132 0.0132
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0222 0.0222
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0232 0.0232
Onchocerca volvulus 0.0026 0.0179 0.0334
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0401 0.0401
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.004 0.053 0.053
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0476 0.0545
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0401 0.0399
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0401 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.025 0.025
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0401 0.0401
Schistosoma mansoni jumonji/arid domain-containing protein 0.0091 0.1831 0.1831
Brugia malayi Heterochromatin protein 1 0.0068 0.123 0.123
Mycobacterium ulcerans carboxylesterase, LipT 0.007 0.1286 1
Schistosoma mansoni chromobox protein 0.0068 0.123 0.123
Brugia malayi Carboxylesterase family protein 0.007 0.1286 0.1286
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0401 0.0399
Echinococcus multilocularis chromobox protein 1 0.0068 0.123 0.123
Loa Loa (eye worm) jmjC domain-containing protein 0.0024 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0035 0.0401 0.0401
Brugia malayi PHD-finger family protein 0.0028 0.0232 0.0232
Schistosoma mansoni acetylcholinesterase 0.007 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0024 0.0132 0.0132
Echinococcus multilocularis lysine specific demethylase 5A 0.0091 0.1831 0.1831
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0401 0.0401
Echinococcus multilocularis carboxylesterase 5A 0.0413 1 1
Echinococcus granulosus neuroligin 0.007 0.1286 0.1286
Echinococcus granulosus acetylcholinesterase 0.0413 1 1
Schistosoma mansoni hypothetical protein 0.0164 0.3686 0.3686
Echinococcus multilocularis acetylcholinesterase 0.0413 1 1
Brugia malayi beta-lactamase family protein 0.0035 0.0401 0.0401
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0179 0.0179
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.007 0.1286 0.1853
Echinococcus granulosus intermediate filament protein 0.0026 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0026 0.0179 0.0179
Plasmodium falciparum phd finger protein, putative 0.0028 0.0232 1
Onchocerca volvulus 0.007 0.1286 0.2406
Trichomonas vaginalis esterase, putative 0.0035 0.0401 0.0399
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0513 0.0513
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0179 0.0179
Echinococcus multilocularis lamin 0.0026 0.0179 0.0179
Brugia malayi Pre-SET motif family protein 0.0202 0.4638 0.4638
Brugia malayi intermediate filament protein 0.0026 0.0179 0.0179
Echinococcus multilocularis lamin dm0 0.0026 0.0179 0.0179
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.007 0.1286 0.2118
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0024 0.0132 0.0132
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0549 0.0687
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.007 0.1286 0.1286
Loa Loa (eye worm) hypothetical protein 0.0413 1 1
Loa Loa (eye worm) carboxylesterase 0.0413 1 1
Loa Loa (eye worm) carboxylesterase 0.007 0.1286 0.1286
Echinococcus granulosus family S9 non peptidase ue S09 family 0.007 0.1286 0.1286
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0476 0.0545
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.007 0.1286 0.1286
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.007 0.1286 0.1853
Echinococcus granulosus chromobox protein 1 0.0068 0.123 0.123
Loa Loa (eye worm) hypothetical protein 0.0064 0.1131 0.1131
Loa Loa (eye worm) hypothetical protein 0.0038 0.0476 0.0476
Loa Loa (eye worm) jmjC domain-containing protein 0.0024 0.0132 0.0132
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.025 0.025
Echinococcus granulosus JmjC domain containing protein 4 0.0024 0.0132 0.0132
Echinococcus multilocularis para nitrobenzyl esterase 0.007 0.1286 0.1286
Plasmodium vivax JmjC domain containing protein 0.0024 0.0132 0.3301
Brugia malayi jmjC domain containing protein 0.0091 0.1831 0.1831
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0232 0.0232
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0401 0.0399
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0232 0.3721
Brugia malayi Carboxylesterase family protein 0.0413 1 1
Onchocerca volvulus 0.004 0.053 0.0992
Schistosoma mansoni intermediate filament proteins 0.0026 0.0179 0.0179
Schistosoma mansoni lipoxygenase 0.0054 0.0874 0.0874
Onchocerca volvulus 0.007 0.1286 0.2406
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0401 0.0401
Onchocerca volvulus 0.0026 0.0179 0.0334
Loa Loa (eye worm) hypothetical protein 0.0035 0.0401 0.0401
Trichomonas vaginalis chromobox protein, putative 0.0068 0.123 0.2008
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.025 0.025
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.025 0.025
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0401 0.0401
Schistosoma mansoni lamin 0.0026 0.0179 0.0179
Onchocerca volvulus 0.0035 0.0401 0.075
Schistosoma mansoni lamin 0.0026 0.0179 0.0179
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.007 0.1286 0.1286
Schistosoma mansoni gliotactin 0.007 0.1286 0.1286
Echinococcus multilocularis lysine specific demethylase 6a 0.0024 0.0132 0.0132
Loa Loa (eye worm) hypothetical protein 0.0035 0.0401 0.0401
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0997 0.0997
Brugia malayi Bromodomain containing protein 0.0028 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0513 0.0513
Echinococcus multilocularis chromobox protein 1 0.0068 0.123 0.123
Schistosoma mansoni BC026374 protein (S09 family) 0.007 0.1286 0.1286
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0035 0.0401 0.0401
Loa Loa (eye worm) hypothetical protein 0.0028 0.0232 0.0232
Schistosoma mansoni hypothetical protein 0.0028 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Brugia malayi jmjC domain containing protein 0.0024 0.0132 0.0132
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0549 0.0687
Echinococcus granulosus acetylcholinesterase 0.0413 1 1
Brugia malayi hypothetical protein 0.007 0.1286 0.1286
Echinococcus granulosus carboxylesterase 5A 0.0413 1 1
Echinococcus granulosus geminin 0.0164 0.3686 0.3686
Echinococcus multilocularis BC026374 protein (S09 family) 0.007 0.1286 0.1286
Schistosoma mansoni chromobox protein 0.0068 0.123 0.123
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0549 0.1027
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.4638 0.4638
Echinococcus granulosus lamin 0.0026 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0029 0.025 0.025
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0223 0.5178 1
Plasmodium falciparum JmjC domain-containing protein, putative 0.0024 0.0132 0.5698
Brugia malayi chromobox protein homolog 3 0.0038 0.0476 0.0476
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.025 0.025
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0024 0.0132 0.0132
Echinococcus granulosus jumonji domain containing 1A 0.0024 0.0132 0.0132
Giardia lamblia PHD finger protein 15 0.0028 0.0232 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.1286 0.1286
Loa Loa (eye worm) carboxylesterase 0.007 0.1286 0.1286
Trichomonas vaginalis spcc417.12 protein, putative 0.007 0.1286 0.2118
Onchocerca volvulus 0.0035 0.0401 0.075
Onchocerca volvulus 0.007 0.1286 0.2406
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0232 0.3721
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.015 0.3313 0.3313
Trypanosoma brucei RNA helicase, putative 0.0125 0.2689 1
Echinococcus multilocularis musashi 0.0026 0.0179 0.0179
Loa Loa (eye worm) hypothetical protein 0.0413 1 1
Echinococcus granulosus chromobox protein 1 0.0068 0.123 0.123
Brugia malayi jmjC domain containing protein 0.0024 0.0132 0.0132
Onchocerca volvulus 0.007 0.1286 0.2406
Brugia malayi Carboxylesterase family protein 0.007 0.1286 0.1286
Echinococcus granulosus BC026374 protein S09 family 0.007 0.1286 0.1286
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0232 0.0232
Onchocerca volvulus 0.003 0.0268 0.0502
Trichomonas vaginalis set domain proteins, putative 0.023 0.5346 1
Echinococcus multilocularis jumonji domain containing 1A 0.0024 0.0132 0.0132
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0401 0.0401
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0401 1
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.123 0.123
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.015 0.3313 0.3313

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.064 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 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 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 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 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 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 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 SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) = 4.88 Inhibitory activity of the compound against DNA strand transfer by HIV integrase ChEMBL. 14711310
IC50 (binding) = 4.97 Inhibitory activity of the compound against 3' processing by HIV integrase ChEMBL. 14711310
Log IC50 (binding) = 4.88 Inhibitory activity of the compound against DNA strand transfer by HIV integrase ChEMBL. 14711310
Log IC50 (binding) = 4.97 Inhibitory activity of the compound against 3' processing by HIV integrase ChEMBL. 14711310

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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