Detailed information for compound 223750

Basic information

Technical information
  • TDR Targets ID: 223750
  • Name: [2-chloro-5-[[5-(4-methylanilino)-1H-1,2,4-tr iazol-3-yl]sulfamoyl]-4-sulfanylphenyl] aceta te
  • MW: 453.923 | Formula: C17H16ClN5O4S2
  • H donors: 3 H acceptors: 5 LogP: 3.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Oc1cc(c(cc1Cl)S)S(=O)(=O)Nc1n[nH]c(n1)Nc1ccc(cc1)C
  • InChi: 1S/C17H16ClN5O4S2/c1-9-3-5-11(6-4-9)19-16-20-17(22-21-16)23-29(25,26)15-8-13(27-10(2)24)12(18)7-14(15)28/h3-8,28H,1-2H3,(H3,19,20,21,22,23)
  • InChiKey: QDGCHIVLMLBEDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-chloro-5-[[5-(4-methylanilino)-1H-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanyl-phenyl] acetate
  • acetic acid [2-chloro-4-mercapto-5-[[5-(4-methylanilino)-1H-1,2,4-triazol-3-yl]sulfamoyl]phenyl] ester
  • [2-chloro-5-[[5-[(4-methylphenyl)amino]-1H-1,2,4-triazol-3-yl]sulfamoyl]-4-sulfanyl-phenyl] ethanoate
  • acetic acid [2-chloro-4-mercapto-5-[[5-(p-toluidino)-1H-1,2,4-triazol-3-yl]sulfamoyl]phenyl] ester

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
Trypanosoma brucei RNA helicase, putative 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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related 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 GMP synthase 0.0082 0 0.5
Trypanosoma brucei NAD+ synthase, putative 0.0205 1 1
Plasmodium vivax glutamine-dependent NAD(+) synthetase, putative 0.0205 1 1
Echinococcus multilocularis GMP synthase (glutamine hydrolyzing) 0.0082 0 0.5
Leishmania major NAD synthase, putative 0.0205 1 1
Echinococcus granulosus GMP synthase glutamine hydrolyzing 0.0082 0 0.5
Treponema pallidum NAD synthetase 0.0205 1 0.5
Giardia lamblia NH3-dependent NAD+ synthetase 0.0205 1 0.5
Mycobacterium tuberculosis Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing]) 0.0205 1 0.5
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0205 1 1
Mycobacterium ulcerans NAD synthetase 0.0205 1 1
Trypanosoma cruzi NAD+ synthase, putative 0.0205 1 0.5
Trypanosoma brucei RNA helicase, putative 0.0125 0.3497 0.3497
Trypanosoma cruzi NAD+ synthase, putative 0.0205 1 0.5
Schistosoma mansoni hypothetical protein 0.0125 0.3497 0.3497
Toxoplasma gondii glutamine-dependent NAD(+) synthetase protein, putative 0.0205 1 1
Trichomonas vaginalis nh(3)-dependent NAD(+) synthetase, putative 0.0205 1 0.5
Mycobacterium leprae PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING]) 0.0205 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0082 0 0.5
Schistosoma mansoni glutamine-dependent NAD(+) synthetase 0.0123 0.3338 0.3338
Plasmodium falciparum glutamine-dependent NAD(+) synthetase, putative 0.0205 1 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.34 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) -4.261 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 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 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 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 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
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
IC50 (binding) = 5 Inhibitory activity of the compound against DNA strand transfer by HIV integrase ChEMBL. 14711310
IC50 (binding) = 5.12 Inhibitory activity of the compound against 3' processing by HIV integrase ChEMBL. 14711310
Log IC50 (binding) = 5 Inhibitory activity of the compound against DNA strand transfer by HIV integrase ChEMBL. 14711310
Log IC50 (binding) = 5.12 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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