Detailed information for compound 317594

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 310.778 | Formula: C18H15ClN2O
  • H donors: 1 H acceptors: 2 LogP: 4.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)c1cc2ccccc2c(n1)c1ccccc1Cl
  • InChi: 1S/C18H15ClN2O/c1-2-20-18(22)16-11-12-7-3-4-8-13(12)17(21-16)14-9-5-6-10-15(14)19/h3-11H,2H2,1H3,(H,20,22)
  • InChiKey: SCDUHKMWBUHJBY-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.0048 0.0048
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1035 0.2421 0.928
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0048 0.0115
Onchocerca volvulus Huntingtin homolog 0.014 0.023 0.3242
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2112 0.5055 0.5032
Loa Loa (eye worm) hypothetical protein 0.4074 0.9859 0.9858
Loa Loa (eye worm) hypothetical protein 0.014 0.023 0.0194
Trichomonas vaginalis conserved hypothetical protein 0.1732 0.4125 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0066 0.0048 0.0183
Entamoeba histolytica ankyrin, putative 0.008 0.0084 0.0213
Toxoplasma gondii hypothetical protein 0.2112 0.5055 0.5
Schistosoma mansoni carbonic anhydrase-related 0.2112 0.5055 0.5032
Schistosoma mansoni hypothetical protein 0.2112 0.5055 0.5032
Schistosoma mansoni carbonic anhydrase-related 0.2112 0.5055 0.5032
Echinococcus multilocularis L aminoadipate semialdehyde 0.0095 0.012 0.0072
Loa Loa (eye worm) hypothetical protein 0.014 0.023 0.0194
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1655 0.3937 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0095 0.012 0.0072
Echinococcus granulosus L aminoadipate semialdehyde 0.0095 0.012 0.0072
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4132 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4132 1 1
Leishmania major carbonic anhydrase family protein, putative 0.1655 0.3937 0.3937
Brugia malayi hypothetical protein 0.014 0.023 0.0183
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1112 0.2608 1
Loa Loa (eye worm) hypothetical protein 0.2112 0.5055 0.5037
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2112 0.5055 0.5032
Loa Loa (eye worm) hypothetical protein 0.2112 0.5055 0.5037
Mycobacterium ulcerans carbonic anhydrase 0.1655 0.3937 0.9545
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.008 0.0084 0.0322
Brugia malayi Pre-SET motif family protein 0.0238 0.0469 0.0424
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0095 0.012 0.0072
Echinococcus granulosus microtubule associated protein 2 0.0789 0.1817 0.1778
Schistosoma mansoni carbonic anhydrase-related 0.2112 0.5055 0.5032
Echinococcus multilocularis carbonic anhydrase 0.2112 0.5055 0.5032
Echinococcus granulosus dynactin 5 p25 0.008 0.0084 0.0036
Echinococcus multilocularis carbonic anhydrase II 0.4132 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0789 0.1817 0.1778
Trypanosoma brucei carbonic anhydrase-like protein 0.4132 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.2112 0.5055 0.5032
Echinococcus granulosus carbonic anhydrase 0.2112 0.5055 0.5032
Entamoeba histolytica carbonic anhydrase, putative 0.1655 0.3937 1
Mycobacterium ulcerans transferase 0.0077 0.0076 0.0185
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.2112 0.5055 0.5037
Onchocerca volvulus 0.0271 0.055 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2112 0.5055 0.5032
Onchocerca volvulus 0.0233 0.0458 0.8072
Entamoeba histolytica acetyltransferase, putative 0.008 0.0084 0.0213
Trichomonas vaginalis set domain proteins, putative 0.0271 0.055 0.1169
Echinococcus multilocularis carbonic anhydrase 0.2112 0.5055 0.5032
Leishmania major carbonic anhydrase-like protein 0.4132 1 1
Mycobacterium leprae Probable transmembrane transport protein 0.027 0.0547 0.1219
Echinococcus granulosus carbonic anhydrase 0.2112 0.5055 0.5032
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0238 0.0469 0.0434
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.027 0.0547 0.2097
Schistosoma mansoni carbonic anhydrase 0.2112 0.5055 0.5032
Echinococcus granulosus carbonic anhydrase II 0.4132 1 1
Plasmodium falciparum carbonic anhydrase 0.2112 0.5055 0.5
Echinococcus granulosus carbonic anhydrase 0.2112 0.5055 0.5032
Onchocerca volvulus 0.0095 0.012 0.0916
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4132 1 1
Onchocerca volvulus Putative sulfate transporter 0.0233 0.0458 0.8072
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4132 1 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4132 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.008 0.0084 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.2112 0.5055 0.5032
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.008 0.0084 1
Onchocerca volvulus Huntingtin homolog 0.014 0.023 0.3242
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0066 0.0048 0.0115
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0889 0.2064 0.7912
Loa Loa (eye worm) carbonic anhydrase 3 0.4132 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1732 0.4125 1
Echinococcus multilocularis carbonic anhydrase 0.2112 0.5055 0.5032
Trichomonas vaginalis conserved hypothetical protein 0.1732 0.4125 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4132 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0789 0.1817 0.1778
Schistosoma mansoni carbonic anhydrase 0.1655 0.3937 0.3908
Loa Loa (eye worm) hypothetical protein 0.0095 0.012 0.0083

Activities

Activity type Activity value Assay description Source Reference
Competition (binding) = 55 % Displacement of [3H]-MeTRH from Thyrotropin releasing hormone receptor 1 was measured; expressed as % ChEMBL. 15664847
Competition (binding) = 55 % Displacement of [3H]-MeTRH from Thyrotropin releasing hormone receptor 1 was measured; expressed as % ChEMBL. 15664847
Competition (binding) = 82 % Displacement of [3H]-MeTRH from Thyrotropin releasing hormone receptor 1 was measured; expressed as % ChEMBL. 15664847
Competition (binding) = 82 % Displacement of [3H]-MeTRH from Thyrotropin releasing hormone receptor 1 was measured; expressed as % ChEMBL. 15664847

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.
 
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External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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