Detailed information for compound 578286

Basic information

Technical information
  • TDR Targets ID: 578286
  • Name: NSC697779
  • MW: 406.91 | Formula: C17H15ClN4O2S2
  • H donors: 1 H acceptors: 3 LogP: 5.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1sc2c3c1NCN(c3nc(n2)SC)c1ccccc1Cl
  • InChi: 1S/C17H15ClN4O2S2/c1-3-24-16(23)13-12-11-14(20-17(25-2)21-15(11)26-13)22(8-19-12)10-7-5-4-6-9(10)18/h4-7,19H,3,8H2,1-2H3
  • InChiKey: LLGWZMDRBOYEMS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • Ethyl 5-(2-chlorophenyl)-7-(methylthio)-4,5-dihydro-3H-1-thia-3,5,6,8-tetraazaacenaphthylene-2-carboxylate
  • AIDS152788
  • AIDS-152788
  • NCI60_034917

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Chlamydia trachomatis enoyl-acyl-carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) Get druggable targets OG5_130466 All targets in OG5_130466
Trichomonas vaginalis hypothetical protein Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium berghei enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Toxoplasma gondii enoyl-acyl carrier reductase ENR Get druggable targets OG5_130466 All targets in OG5_130466
Neospora caninum enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium falciparum enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium knowlesi enoyl-acyl carrier reductase, putative Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium vivax enoyl-acyl carrier protein reductase Get druggable targets OG5_130466 All targets in OG5_130466
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase Get druggable targets OG5_130466 All targets in OG5_130466
Plasmodium yoelii enoyl-acyl carrier reductase Get druggable targets OG5_130466 All targets in OG5_130466
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 PHD-finger family protein 0.003 0.0203 0.0562
Onchocerca volvulus Alhambra homolog 0.003 0.0203 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0518 0.0925
Plasmodium falciparum enoyl-acyl carrier reductase 0.0223 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0518 0.0925
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.1799 1
Brugia malayi jmjC domain containing protein 0.0097 0.3613 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0518 0.1313
Loa Loa (eye worm) hypothetical protein 0.0051 0.1274 0.7081
Entamoeba histolytica hypothetical protein 0.0037 0.0554 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0554 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0518 0.1313
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0203 0.0203
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0223 1 0.5
Trichomonas vaginalis hypothetical protein 0.0223 1 0.5
Echinococcus granulosus jumonji domain containing protein 0.0041 0.079 0.1721
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0223 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.003 0.0203 0.0203
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0223 1 0.5
Brugia malayi jmjC domain containing protein 0.0036 0.0518 0.1435
Brugia malayi Bromodomain containing protein 0.003 0.0203 0.0562
Loa Loa (eye worm) PHD-finger family protein 0.003 0.0203 0.1128
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0554 0.1029
Entamoeba histolytica hypothetical protein 0.0037 0.0554 0.5
Leishmania major hypothetical protein, conserved 0.0026 0 0.5
Brugia malayi hypothetical protein 0.0037 0.0554 0.1533
Entamoeba histolytica hypothetical protein 0.0037 0.0554 0.5
Giardia lamblia PHD finger protein 15 0.003 0.0203 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0 0.5
Plasmodium falciparum phd finger protein, putative 0.003 0.0203 0.0203
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0097 0.3613 1
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.079 0.1721
Loa Loa (eye worm) hypothetical protein 0.003 0.0203 0.1128
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0223 1 0.5
Plasmodium vivax hypothetical protein, conserved 0.003 0.0203 0.0203
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0097 0.3613 1
Schistosoma mansoni hypothetical protein 0.0037 0.0554 0.1461
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0223 1 0.5
Schistosoma mansoni jumonji domain containing protein 0.0077 0.2604 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0554 0.1029
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0223 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0554 0.1461
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0518 0.2881

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.597 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) -4.502 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) -4.375 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) -4.259 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) -4.152 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) -4.146 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) -4.123 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 SN12C Renal 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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
catalytic activity (GO:0003824) decreased (PATO:0000468) in vitro (MI:0492) inferred from specific protein inhibition (ECO:0000020) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-06 References: 17034137 17227913
growth (GO:0040007) decreased (PATO:0000468) inferred from in vitro culture assay (ECO:0000182) Mycobacterium tuberculosis 6263  
Annotator: crowther@u.washington.edu Comment: 2007-12-06 References: 17034137

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.