Detailed information for compound 1772785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.796 | Formula: C17H18ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 3.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)c(OC)cc2c1c(ncn2)Nc1ccc(cc1)O.Cl
  • InChi: 1S/C17H17N3O4.ClH/c1-22-13-8-12-14(16(24-3)15(13)23-2)17(19-9-18-12)20-10-4-6-11(21)7-5-10;/h4-9,21H,1-3H3,(H,18,19,20);1H
  • InChiKey: VQRHLWZOCGSGHC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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
Brugia malayi Bromodomain containing protein 0.0038 0.0094 0.0504
Brugia malayi Pre-SET motif family protein 0.0208 0.0684 0.3821
Schistosoma mansoni hypothetical protein 0.0049 0.013 0.0123
Plasmodium falciparum phosphoglycerate mutase, putative 0.0049 0.013 0.5
Leishmania major hypothetical protein, conserved 0.0049 0.013 0.0123
Echinococcus granulosus phosphoglycerate mutase 0.0049 0.013 0.013
Onchocerca volvulus Protein UBASH3A homolog 0.0049 0.013 0.013
Trypanosoma cruzi ISWI complex protein 0.0015 0.0014 0.0006
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.2829 0.9831 0.983
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.2877 1 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0.013 0.0424
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0523 0.1785 0.178
Toxoplasma gondii phosphoglycerate mutase 0.0049 0.013 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.0977 0.1472
Brugia malayi CHD4 protein 0.0013 0.0007 0.0016
Mycobacterium ulcerans phosphoglyceromutase 0.0049 0.013 0.0209
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0049 0.013 0.0123
Mycobacterium ulcerans hypothetical protein 0.0049 0.013 0.0209
Loa Loa (eye worm) phosphoglycerate mutase 0.0049 0.013 0.0123
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0049 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0049 0.013 0.0123
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0049 0.013 0.0123
Trichomonas vaginalis CAMK family protein kinase 0.0523 0.1785 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2877 1 1
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Brugia malayi Cytochrome P450 family protein 0.0013 0.0007 0.0018
Loa Loa (eye worm) hypothetical protein 0.0031 0.0067 0.006
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0.013 0.0424
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0096 0.0229
Echinococcus multilocularis zinc finger protein 0.002 0.0028 0.0028
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Loa Loa (eye worm) hypothetical protein 0.0039 0.0096 0.009
Loa Loa (eye worm) hypothetical protein 0.0047 0.0124 0.0117
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0041 0.0104 0.0097
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0085 0.0085
Echinococcus multilocularis phosphoglycerate mutase 0.0049 0.013 0.013
Echinococcus granulosus phosphoglycerate mutase 0.0049 0.013 0.013
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0049 0.013 0.0123
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0523 0.1785 0.1785
Toxoplasma gondii phosphoglycerate mutase PGMII 0.0049 0.013 1
Mycobacterium ulcerans phosphoglycerate mutase 0.0049 0.013 0.0209
Giardia lamblia Kinase, TTK 0.0523 0.1785 0.1646
Mycobacterium ulcerans phosphohistidine phosphatase SixA 0.0049 0.013 0.0209
Schistosoma mansoni hypothetical protein 0.0049 0.013 0.0123
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0.013 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.013 0.0123
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1228 0.4244 0.424
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.0124 0.0117
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0039 0.0039
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0.013 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0206 0.02
Trypanosoma cruzi ISWI complex protein 0.0015 0.0014 0.0006
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0.013 1
Brugia malayi Bromodomain containing protein 0.0075 0.0221 0.1221
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Schistosoma mansoni hypothetical protein 0.0015 0.0014 0.0007
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.013 0.0424
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0049 0.013 0.0123
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0085 0.0085
Schistosoma mansoni hypothetical protein 0.0049 0.013 0.0123
Trichomonas vaginalis set domain proteins, putative 0.0236 0.0784 0.4211
Trypanosoma cruzi phosphoglycerate mutase protein, putative 0.0049 0.013 0.0123
Mycobacterium ulcerans phosphoglycerate mutase 0.0049 0.013 0.0209
Loa Loa (eye worm) hypothetical protein 0.0038 0.0094 0.0087
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2829 0.9831 0.983
Echinococcus multilocularis phosphoglycerate mutase 0.0049 0.013 0.013
Schistosoma mansoni zinc finger protein 0.0015 0.0014 0.0007
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Brugia malayi phosphoglycerate mutase family protein 0.0049 0.013 0.0707
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.0168 0.0168
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0523 0.1785 0.1785
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0047 0.0124 0.0124
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0.013 0.0424
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.0977 1
Brugia malayi Pre-SET motif family protein 0.003 0.0064 0.0339
Mycobacterium ulcerans hydrolase MutT1 0.0049 0.013 0.0209
Onchocerca volvulus 0.0049 0.013 0.013
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0013 0.0007 0.0007
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.0457 1
Leishmania major hypothetical protein, conserved 0.0049 0.013 0.0123
Leishmania major phosphoglycerate mutase, putative 0.0049 0.013 0.0123
Leishmania major hypothetical protein, unknown function 0.0049 0.013 0.0123
Trypanosoma brucei Serine/threonine-protein phosphatase PGAM5, mitochondrial, putative 0.0049 0.013 0.0123
Echinococcus multilocularis chromobox protein 1 0.0069 0.0203 0.0203
Brugia malayi UBASH3A protein homolog 0.0049 0.013 0.0707
Onchocerca volvulus 0.0049 0.013 0.013
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.0457 1
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0.013 0.0424
Mycobacterium ulcerans lipoprotein LpqD 0.0049 0.013 0.0209
Schistosoma mansoni bromodomain containing protein 0.0063 0.018 0.0174
Giardia lamblia Hypothetical protein 0.1698 0.5886 1
Leishmania major phosphoglycerate mutase family member 5, putative 0.0049 0.013 0.0123
Schistosoma mansoni hypothetical protein 0.0021 0.0032 0.0025
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.006 0.006
Trypanosoma brucei phosphoglycerate mutase protein, putative 0.0049 0.013 0.0123
Onchocerca volvulus 0.0041 0.0104 0.0104
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0049 0.013 0.0123
Echinococcus multilocularis muscleblind protein 0.0149 0.048 0.048
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Giardia lamblia Hypothetical protein 0.1698 0.5886 1
Onchocerca volvulus 0.2877 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Loa Loa (eye worm) hypothetical protein 0.0043 0.0109 0.0102
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0013 0.0007 0.0007
Brugia malayi Heterochromatin protein 1 0.0069 0.0203 0.1117
Loa Loa (eye worm) TTK protein kinase 0.0523 0.1785 0.178
Trichomonas vaginalis CAMK family protein kinase 0.0523 0.1785 1
Loa Loa (eye worm) hypothetical protein 0.2877 1 1
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0203 0.0846
Echinococcus granulosus phosphoglycerate mutase 0.0049 0.013 0.013
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.002 0.002
Echinococcus granulosus phosphoglycerate mutase 0.0049 0.013 0.013
Brugia malayi Cytochrome P450 family protein 0.0013 0.0007 0.0018
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.002 0.0013
Onchocerca volvulus 0.0236 0.0784 0.0784
Onchocerca volvulus Protein UBASH3A homolog 0.0049 0.013 0.013
Schistosoma mansoni phosphoglycerate mutase 0.0049 0.013 0.0123
Trypanosoma brucei phosphoglycerate mutase, putative 0.0049 0.013 0.0123
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0039 0.0032
Trichomonas vaginalis conserved hypothetical protein 0.0049 0.013 0.0424
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0039 0.0096 0.0096
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Schistosoma mansoni chromobox protein 0.0069 0.0203 0.0196
Schistosoma mansoni zinc finger protein 0.002 0.0028 0.0022
Loa Loa (eye worm) heterochromatin protein 1 0.0069 0.0203 0.0196
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0039 0.0039
Trichomonas vaginalis chromobox protein, putative 0.0069 0.0203 0.0846
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.002 0.0013
Onchocerca volvulus 0.0049 0.013 0.013
Mycobacterium ulcerans hypothetical protein 0.0049 0.013 0.0209
Toxoplasma gondii phosphoglycerate mutase family protein 0.0049 0.013 1
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.0022 0.0015
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0049 0.013 0.013
Echinococcus granulosus histone lysine methyltransferase setb 0.0047 0.0124 0.0124
Brugia malayi Protein kinase domain containing protein 0.0523 0.1785 1
Trypanosoma cruzi phosphoglycerate mutase, putative 0.0049 0.013 0.0123
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.002 0.002
Plasmodium falciparum phosphoglucomutase-2 0.0049 0.013 0.5
Leishmania major phosphoglycerate mutase protein, putative 0.0049 0.013 0.0123
Echinococcus multilocularis phosphoglycerate mutase 0.0049 0.013 0.013
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2829 0.9831 0.983
Mycobacterium ulcerans bifunctional RNase H/acid phosphatase 0.0049 0.013 0.0209
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.0457 0.0765
Loa Loa (eye worm) hypothetical protein 0.0041 0.0102 0.0095
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0096 0.0229
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1698 0.5886 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0047 0.0124 0.0117
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatas, putative 0.0049 0.013 0.0123
Onchocerca volvulus 0.0031 0.0067 0.0067
Leishmania major hypothetical protein, conserved 0.0049 0.013 0.0123
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Onchocerca volvulus Protein UBASH3A homolog 0.0049 0.013 0.013
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1228 0.4244 0.424
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0049 0.013 0.0123
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0809 0.2781 0.2781
Trypanosoma cruzi glycerolphosphate mutase, putative 0.0049 0.013 0.0123
Plasmodium vivax phosphoglycerate mutase, putative 0.0049 0.013 1
Echinococcus multilocularis phosphoglycerate mutase 0.0049 0.013 0.013
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1698 0.5886 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0032 0.0025
Echinococcus multilocularis phosphoglycerate mutase 0.0049 0.013 0.013
Echinococcus granulosus zinc finger protein 0.002 0.0028 0.0028
Echinococcus multilocularis chromobox protein 1 0.0069 0.0203 0.0203
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2877 1 1
Echinococcus granulosus phosphoglycerate mutase 0.0049 0.013 0.013
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.0168 0.0168
Brugia malayi phosphoglycerate mutase family protein 0.0049 0.013 0.0707
Loa Loa (eye worm) hypothetical protein 0.0149 0.048 0.0474
Echinococcus granulosus chromobox protein 1 0.0069 0.0203 0.0203
Schistosoma mansoni hypothetical protein 0.0049 0.013 0.0123
Loa Loa (eye worm) hypothetical protein 0.165 0.5716 0.5713
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.2829 0.9831 0.983
Chlamydia trachomatis 2,3-bisphosphoglycerate-dependent phosphoglycerate mutase 0.0049 0.013 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.1228 0.4244 0.424
Brugia malayi PHD-finger family protein 0.0025 0.0047 0.0242
Schistosoma mansoni 6-phosphofructokinase 0.2877 1 1
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0523 0.1785 0.1785
Schistosoma mansoni phosphoglycerate mutase 0.0049 0.013 0.0123
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Mycobacterium ulcerans acid phosphatase 0.0049 0.013 0.0209
Echinococcus granulosus serine:threonine protein phosphatase PGAM5 0.0049 0.013 0.013
Trypanosoma brucei glycerolphosphate mutase, putative 0.0049 0.013 0.0123
Loa Loa (eye worm) hypothetical protein 0.0149 0.048 0.0474
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Trichomonas vaginalis phosphoglycerate mutase, putative 0.0049 0.013 0.0424
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.0684 0.0678
Mycobacterium ulcerans hypothetical protein 0.1698 0.5886 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0064 0.0058
Leishmania major fructose-6-phosphate2-kinase/fructose-2,6-bisph os phatase-likeprotein 0.0049 0.013 0.0123
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0064 0.0064
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.2829 0.9831 0.983
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.0977 0.1472
Trypanosoma brucei ISWI complex protein 0.0015 0.0014 0.0006
Trypanosoma cruzi Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Brugia malayi Muscleblind-like protein 0.0149 0.048 0.2673
Echinococcus multilocularis serine:threonine protein phosphatase PGAM5 0.0049 0.013 0.013
Trypanosoma brucei Histidine phosphatase superfamily (branch 1), putative 0.0049 0.013 0.0123
Schistosoma mansoni chromobox protein 0.0069 0.0203 0.0196
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.1228 0.4244 0.424
Plasmodium vivax phosphoglucomutase-2, putative 0.0049 0.013 1
Trypanosoma cruzi phosphoglycerate mutase family member 5, putative 0.0049 0.013 0.0123
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.0977 0.5326
Loa Loa (eye worm) hypothetical protein 0.0049 0.013 0.0123
Echinococcus granulosus muscleblind protein 0.0149 0.048 0.048
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2877 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.013 0.0123
Schistosoma mansoni hypothetical protein 0.0049 0.013 0.0123
Brugia malayi chromobox protein homolog 3 0.0039 0.0096 0.0519
Leishmania major hypothetical protein, conserved 0.0015 0.0014 0.0006
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0107 0.0289
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.2877 1 1
Echinococcus multilocularis phosphoglycerate mutase 0.0049 0.013 0.013
Echinococcus granulosus chromobox protein 1 0.0069 0.0203 0.0203
Leishmania major glycerolphosphate mutase, putative 0.0049 0.013 0.0123
Schistosoma mansoni hypothetical protein 0.0049 0.013 0.0123
Onchocerca volvulus Protein UBASH3A homolog 0.0049 0.013 0.013
Echinococcus multilocularis muscleblind protein 1 0.0149 0.048 0.048
Trichomonas vaginalis chromobox protein, putative 0.0042 0.0107 0.0289

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = -7.5 % Growth inhibition of human Bcap37 cells at 1 uM after 72 hrs by MTT assay relative to control ChEMBL. 23811258

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.

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