Detailed information for compound 910428

Basic information

Technical information
  • TDR Targets ID: 910428
  • Name: 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quin olin-1-yl]-2-thiocyanatoethanone
  • MW: 384.922 | Formula: C21H21ClN2OS
  • H donors: 0 H acceptors: 2 LogP: 5.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CSCC(=O)N1c2ccccc2C(CC1(C)C)(C)c1ccc(cc1)Cl
  • InChi: 1S/C21H21ClN2OS/c1-20(2)13-21(3,15-8-10-16(22)11-9-15)17-6-4-5-7-18(17)24(20)19(25)12-26-14-23/h4-11H,12-13H2,1-3H3
  • InChiKey: YEPPEZCFSNTELI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(4-chlorophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]-2-thiocyanato-ethanone
  • EU-0007163
  • Oprea1_750569
  • STK053928
  • AJ-292/14597209

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 tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.2877 1
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.1847 1
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Loa Loa (eye worm) RNA binding protein 0.007 1 1
Echinococcus granulosus tar DNA binding protein 0.007 1 1
Mycobacterium ulcerans hypothetical protein 0.0025 0.2877 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1681 0.5844
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.2877 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.2877 0.2877
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1681 0.5844
Trichomonas vaginalis antibiotic synthetase, putative 0.0007 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0019 0.1847 0.6421
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.2877 1
Echinococcus multilocularis tar DNA binding protein 0.007 1 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.2877 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1847 0.1847
Loa Loa (eye worm) hypothetical protein 0.0019 0.1847 0.1847
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.2877 1
Brugia malayi TAR-binding protein 0.007 1 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.2877 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.2877 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.2877 1
Loa Loa (eye worm) TAR-binding protein 0.007 1 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.2877 0.2877
Brugia malayi RNA recognition motif domain containing protein 0.007 1 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1681 0.5844
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.1847 0.6421
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.2877 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.2877 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.2877 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.2877 0.2877
Schistosoma mansoni tar DNA-binding protein 0.007 1 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.2877 0.2877
Loa Loa (eye worm) hypothetical protein 0.0019 0.1847 0.1847
Loa Loa (eye worm) hypothetical protein 0.0025 0.2877 0.2877
Loa Loa (eye worm) hypothetical protein 0.0019 0.1847 0.1847
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.1847 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 1 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.2877 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0 0.5
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.1847 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.2877 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1847 0.1847
Schistosoma mansoni tar DNA-binding protein 0.007 1 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.2877 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.2877 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.2877 0.2877
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0018 0.1681 0.5844
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 1 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0007 0 0.5
Onchocerca volvulus 0.0025 0.2877 1
Schistosoma mansoni tar DNA-binding protein 0.007 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0007 0 0.5
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.2877 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.2877 1
Schistosoma mansoni tar DNA-binding protein 0.007 1 1

Activities

No activities found for this compound.

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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