Detailed information for compound 1798588

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 527.798 | Formula: C24H20BrClN4O3
  • H donors: 1 H acceptors: 3 LogP: 4.92 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)c1nc(NCN2CCOCC2)nc(c1)c1cc2cc(Br)ccc2oc1=O
  • InChi: 1S/C24H20BrClN4O3/c25-17-3-6-22-16(11-17)12-19(23(31)33-22)21-13-20(15-1-4-18(26)5-2-15)28-24(29-21)27-14-30-7-9-32-10-8-30/h1-6,11-13H,7-10,14H2,(H,27,28,29)
  • InChiKey: CVFAOVPUVQISDS-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) hypothetical protein 0.0011 0.0028 0.0014
Echinococcus granulosus carbonic anhydrase 0.0773 0.4677 0.4675
Loa Loa (eye worm) hypothetical protein 0.0325 0.1946 0.1934
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0654 0.395 0.3933
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0773 0.4677 0.467
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0283 0.1686 0.1662
Echinococcus multilocularis phosphoglycerate mutase 0.0011 0.0028 0.0025
Mycobacterium leprae POSSIBLE HYDROLASE MUTT1 0.0011 0.0028 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0279 0.1663 0.164
Echinococcus multilocularis cpg binding protein 0.003 0.0143 0.0139
Schistosoma mansoni high-affinity choline transporter 0.0325 0.1946 0.1943
Treponema pallidum phosphoglyceromutase 0.0011 0.0028 0.5
Loa Loa (eye worm) phosphoglycerate mutase 0.0011 0.0028 0.0014
Echinococcus multilocularis high affinity choline transporter 1 0.0325 0.1946 0.1943
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0773 0.4677 0.467
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0048 0.0256 0.0229
Echinococcus multilocularis phosphoglycerate mutase 0.0011 0.0028 0.0025
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0025
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0643 0.3883 0.3866
Brugia malayi UBASH3A protein homolog 0.0011 0.0028 0.0015
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0025
Echinococcus granulosus phosphoglycerate mutase 0.0011 0.0028 0.0025
Schistosoma mansoni cpg binding protein 0.0028 0.0133 0.013
Echinococcus multilocularis phosphoglycerate mutase 0.0011 0.0028 0.0025
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0654 0.395 0.3933
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0773 0.4677 0.467
Loa Loa (eye worm) hypothetical protein 0.0654 0.395 0.3942
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0279 0.1663 0.164
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.0807 0.0803
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1646 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.0831 0.0828
Mycobacterium leprae probable isochorismate synthase EntC 0.0011 0.0028 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0042 0.0217 0.0406
Echinococcus granulosus solute carrier family 5 0.0036 0.018 0.0176
Trypanosoma brucei carbonic anhydrase-like protein 0.1646 1 1
Mycobacterium leprae conserved hypothetical protein 0.0011 0.0028 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0773 0.4677 0.467
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0386 0.2315 1
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0028 0.1305
Schistosoma mansoni inositol transporter 0.0036 0.018 0.0176
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0011 0.0028 0.1305
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0036 0.018 0.0326
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.004 0.0203 0.0176
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0133 0.0119
Schistosoma mansoni cpg binding protein 0.003 0.0143 0.0139
Loa Loa (eye worm) hypothetical protein 0.0036 0.018 0.0166
Schistosoma mansoni carbonic anhydrase 0.0773 0.4677 0.4675
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE (PHOSPHOGLYCEROMUTASE) 0.0011 0.0028 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0014 0.0011
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0011 0.0028 0.0025
Echinococcus granulosus carbonic anhydrase 0.0773 0.4677 0.4675
Echinococcus granulosus phosphoglycerate mutase 0.0011 0.0028 0.0025
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0217 1
Echinococcus granulosus high affinity choline transporter 1 0.0325 0.1946 0.1943
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0195 0.0731
Mycobacterium leprae Possible phosphoglycerate mutase 0.0011 0.0028 0.5
Echinococcus multilocularis solute carrier family 5 0.0036 0.018 0.0176
Echinococcus multilocularis dnaJ subfamily B 0.0403 0.2416 0.2414
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0025
Echinococcus granulosus sodium:glucose cotransporter 2 0.0036 0.018 0.0176
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0654 0.395 0.3948
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0134 0.0777 0.0751
Echinococcus multilocularis carbonic anhydrase 0.0773 0.4677 0.4675
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0654 0.395 0.3933
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0283 0.1686 0.1662
Brugia malayi phosphoglycerate mutase family protein 0.0011 0.0028 0.0015
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0011 0.0028 0.0025
Echinococcus multilocularis carbonic anhydrase 0.0773 0.4677 0.4675
Echinococcus multilocularis phosphoglycerate mutase 0.0011 0.0028 0.0025
Giardia lamblia Hypothetical protein 0.0386 0.2315 1
Echinococcus granulosus dnaJ subfamily B 0.0403 0.2416 0.2414
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0025
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0036 0.018 0.0176
Plasmodium falciparum carbonic anhydrase 0.0773 0.4677 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.004 0.0203 0.0176
Mycobacterium leprae conserved hypothetical protein 0.0011 0.0028 0.5
Echinococcus multilocularis carbonic anhydrase 0.0773 0.4677 0.4675
Trypanosoma brucei DNA polymerase beta thumb, putative 0.004 0.0203 0.0176
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0195 0.036
Mycobacterium tuberculosis Conserved hypothetical protein 0.0149 0.0869 1
Schistosoma mansoni inositol transporter 0.0036 0.018 0.0176
Toxoplasma gondii hypothetical protein 0.0046 0.0239 0.0454
Loa Loa (eye worm) hypothetical protein 0.0773 0.4677 0.4669
Echinococcus granulosus phosphoglycerate mutase 0.0011 0.0028 0.0025
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0011 0.0028 0.5
Schistosoma mansoni sodium/solute symporter 0.0036 0.018 0.0176
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0028 0.1305
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0011 0.0028 0.1305
Echinococcus granulosus sodium:myo inositol cotransporter 0.0036 0.018 0.0176
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1646 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0279 0.1663 0.164
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0217 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.004 0.0203 0.0176
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.0831 0.0819
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0011 0.0028 0.0025
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.0831 0.0828
Schistosoma mansoni 6-phosphofructokinase 0.0654 0.395 0.3948
Loa Loa (eye worm) hypothetical protein 0.0643 0.3883 0.3874
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1646 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0283 0.1686 0.1662
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1646 1 1
Echinococcus multilocularis carbonic anhydrase II 0.1646 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0028 0.0014
Echinococcus multilocularis phosphoglycerate mutase 0.0011 0.0028 0.0025
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0386 0.2315 1
Brugia malayi Sodium:solute symporter family protein 0.0036 0.018 0.0167
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0279 0.1663 0.164
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0011 0.0028 0.1305
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0042 0.0217 0.0406
Echinococcus granulosus cpg binding protein 0.003 0.0143 0.0139
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0773 0.4677 0.467
Mycobacterium leprae Probable phosphoglycerate mutase (phosphoglyceromutase) (phosphoglycerate phosphomutase) 0.0011 0.0028 0.5
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0036 0.018 0.0176
Schistosoma mansoni phosphoglycerate mutase 0.0011 0.0028 0.0025
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0643 0.3883 0.3866
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0036 0.018 0.0176
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0654 0.395 0.3933
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0654 0.395 0.3948
Schistosoma mansoni phosphoglycerate mutase 0.0011 0.0028 0.0025
Loa Loa (eye worm) hypothetical protein 0.0011 0.0028 0.0014
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0217 1
Schistosoma mansoni carbonic anhydrase-related 0.0773 0.4677 0.4675
Loa Loa (eye worm) hypothetical protein 0.0375 0.2248 0.2237
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0134 0.0777 0.0751
Echinococcus granulosus carbonic anhydrase 0.0773 0.4677 0.4675
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0773 0.4677 0.4669
Echinococcus multilocularis phosphoglycerate mutase 0.0011 0.0028 0.0025
Echinococcus granulosus carbonic anhydrase II 0.1646 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0014 0.0011
Schistosoma mansoni carbonic anhydrase-related 0.0773 0.4677 0.4675
Echinococcus granulosus phosphoglycerate mutase 0.0011 0.0028 0.0025
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0011 0.0028 0.1305
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0025
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0327 0.0323
Mycobacterium leprae conserved hypothetical protein 0.0011 0.0028 0.5
Onchocerca volvulus 0.0036 0.018 0.0386
Schistosoma mansoni carbonic anhydrase-related 0.0773 0.4677 0.4675
Brugia malayi phosphoglycerate mutase family protein 0.0011 0.0028 0.0015
Echinococcus granulosus phosphoglycerate mutase 0.0011 0.0028 0.0025
Loa Loa (eye worm) hypothetical protein 0.0011 0.0028 0.0014
Brugia malayi GH02984p 0.0325 0.1946 0.1935
Giardia lamblia Hypothetical protein 0.0386 0.2315 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1646 1 1
Schistosoma mansoni cpg binding protein 0.003 0.0143 0.0139
Loa Loa (eye worm) hypothetical protein 0.0773 0.4677 0.4669
Echinococcus granulosus sodium:glucose cotransporter 0.0036 0.018 0.0176
Schistosoma mansoni hypothetical protein 0.0011 0.0028 0.0025
Loa Loa (eye worm) carbonic anhydrase 3 0.1646 1 1
Loa Loa (eye worm) hypothetical protein 0.0773 0.4677 0.4669
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1646 1 1
Schistosoma mansoni hypothetical protein 0.0403 0.2416 0.2414
Mycobacterium leprae PROBABLE PHOSPHOGLYCERATE MUTASE 1 GPM1 (PHOSPHOGLYCEROMUTASE) (PGAM) (BPG-DEPENDENT PGAM) 0.0011 0.0028 0.5
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0011 0.0028 0.0025
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0036 0.018 0.0176
Onchocerca volvulus 0.0028 0.0133 0.0268
Mycobacterium ulcerans hypothetical protein 0.0386 0.2315 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0309 0.0604
Leishmania major carbonic anhydrase-like protein 0.1646 1 1
Loa Loa (eye worm) acetyltransferase 0.0143 0.0831 0.0818
Mycobacterium ulcerans hypothetical protein 0.0149 0.0869 0.3678
Onchocerca volvulus 0.0654 0.395 1
Leishmania major mitochondrial DNA polymerase beta 0.0283 0.1686 0.1662
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0643 0.3883 0.3866
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0011 0.0028 0.1305
Toxoplasma gondii hypothetical protein 0.0773 0.4677 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0133 0.012
Schistosoma mansoni hypothetical protein 0.0773 0.4677 0.4675
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0643 0.3883 0.3866
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0134 0.0777 0.0751
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0217 0.0213

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 55.68 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as protection against acetic acid-induced writhing response at 20 mg/kg, po administered 30 min prior to acetic acid challenge measured at 2 hr relative to control ChEMBL. No reference
Activity (functional) = 89.54 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as protection against acetic acid-induced writhing response at 20 mg/kg, po administered 30 min prior to acetic acid challenge measured at 1 hr relative to control ChEMBL. No reference
Activity (functional) = 98.45 % Analgesic activity in Mus musculus Swiss albino (mouse) assessed as protection against acetic acid-induced writhing response at 20 mg/kg, po administered 30 min prior to acetic acid challenge measured at 0.5 hr relative to control 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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