Detailed information for compound 1589192

Basic information

Technical information
  • TDR Targets ID: 1589192
  • Name: 3-[4-(2-hydroxybutan-2-yl)triazol-1-yl]benzen esulfonic acid
  • MW: 297.33 | Formula: C12H15N3O4S
  • H donors: 2 H acceptors: 6 LogP: 0.36 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1nnn(c1)c1cccc(c1)S(=O)(=O)O)(O)C
  • InChi: 1S/C12H15N3O4S/c1-3-12(2,16)11-8-15(14-13-11)9-5-4-6-10(7-9)20(17,18)19/h4-8,16H,3H2,1-2H3,(H,17,18,19)
  • InChiKey: HRLIIXTWPBFYTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(1-hydroxy-1-methyl-propyl)triazol-1-yl]benzenesulfonic acid
  • 3-[4-(1-hydroxy-1-methylpropyl)-1-triazolyl]benzenesulfonic acid
  • 3-[4-(2-hydroxybutan-2-yl)-1,2,3-triazol-1-yl]benzenesulfonic acid
  • NSC632945
  • NCI60_010885
  • 3-(4-(1-Hydroxy-1-methylpropyl)-1H-1,2,3-triazol-1-yl)benzenesulfonic acid
  • AIDS-134513
  • AIDS134513

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
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.2769 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0026 0.2769 1
Brugia malayi TAR-binding protein 0.0073 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.2769 0.1239
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 1 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0026 0.2769 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.2769 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.2769 0.1239
Brugia malayi RNA recognition motif domain containing protein 0.0073 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1581 0.571
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.2769 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1581 0.571
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0026 0.2769 1
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.1746 0.5
Echinococcus granulosus tar DNA binding protein 0.0073 1 1
Treponema pallidum bacterioferrin (TpF1) 0.0008 0 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.2769 0.5
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.1746 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0026 0.2769 1
Echinococcus multilocularis tar DNA binding protein 0.0073 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0026 0.2769 0.5
Loa Loa (eye worm) TAR-binding protein 0.0073 1 1
Onchocerca volvulus 0.0026 0.2769 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0026 0.2769 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1581 0.571
Entamoeba histolytica acyl-coA synthetase, putative 0.0026 0.2769 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0008 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0026 0.2769 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.2769 0.1239
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.1746 0.6306
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.2769 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.2769 0.5
Trichomonas vaginalis ferritin, putative 0.0008 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0026 0.2769 1
Mycobacterium ulcerans hypothetical protein 0.0026 0.2769 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0026 0.2769 0.5
Plasmodium falciparum acyl-CoA synthetase 0.002 0.1746 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0026 0.2769 1
Loa Loa (eye worm) RNA binding protein 0.0073 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 1 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.1746 0.6306
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1581 0.571

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 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 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 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 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 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.

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