Detailed information for compound 1111148

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.775 | Formula: C17H13ClF2N6
  • H donors: 2 H acceptors: 3 LogP: 3.46 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cc(F)cc(c1)c1nnn(c1)c1ccc(cc1)c1cnc([nH]1)N.Cl
  • InChi: 1S/C17H12F2N6.ClH/c18-12-5-11(6-13(19)7-12)16-9-25(24-23-16)14-3-1-10(2-4-14)15-8-21-17(20)22-15;/h1-9H,(H3,20,21,22);1H
  • InChiKey: FGKXTLMKZJWPBC-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
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0283 0.3524 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Brugia malayi Calcitonin receptor-like protein seb-1 0.0149 0.1469 0.1691
Echinococcus granulosus carboxylesterase 5A 0.0434 0.5844 0.8457
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.1028 0.2225
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Brugia malayi Carboxylesterase family protein 0.0073 0.0314 0.0362
Echinococcus granulosus lysine specific demethylase 5A 0.0198 0.2228 0.3225
Trichomonas vaginalis glucosylceramidase, putative 0.0257 0.3135 0.3113
Echinococcus multilocularis geminin 0.0503 0.691 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0552 0.0635
Trichomonas vaginalis glucosylceramidase, putative 0.0257 0.3135 0.3113
Echinococcus multilocularis BC026374 protein (S09 family) 0.0073 0.0314 0.0455
Toxoplasma gondii PHD-finger domain-containing protein 0.0115 0.0958 0.9313
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0152 0.0175
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.1189 1
Loa Loa (eye worm) carboxylesterase 0.0434 0.5844 0.6727
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0579 0.8063 1
Onchocerca volvulus Glucosylceramidase homolog 0.0169 0.1779 0.1676
Brugia malayi chromobox protein homolog 3 0.0078 0.038 0.0437
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.038 0.0349
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0152 0.022
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752
Echinococcus multilocularis jumonji domain containing protein 0.016 0.165 0.2388
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.012 0.1028 0.2225
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0083 0.047 0.0352
Onchocerca volvulus 0.0073 0.0314 0.0194
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0073 0.0314 0.0455
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0257 0.3135 0.3609
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752
Trichomonas vaginalis spcc417.12 protein, putative 0.0073 0.0314 0.0283
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.1918 0.1892
Loa Loa (eye worm) PHD-finger family protein 0.0115 0.0958 0.1102
Echinococcus granulosus geminin 0.0503 0.691 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0073 0.0314 0.0283
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Loa Loa (eye worm) carboxylesterase 0.0073 0.0314 0.0362
Brugia malayi latrophilin 2 splice variant baaae 0.0102 0.0748 0.0861
Schistosoma mansoni gliotactin 0.0073 0.0314 0.0455
Echinococcus multilocularis acetylcholinesterase 0.0434 0.5844 0.8457
Echinococcus multilocularis para nitrobenzyl esterase 0.0073 0.0314 0.0455
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.1028 0.1488
Echinococcus granulosus chromobox protein 1 0.0138 0.1313 0.19
Onchocerca volvulus 0.0073 0.0314 0.0194
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Onchocerca volvulus 0.0073 0.0314 0.0194
Loa Loa (eye worm) hypothetical protein 0.0149 0.1469 0.1691
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Brugia malayi Carboxylesterase family protein 0.0073 0.0314 0.0362
Trichomonas vaginalis chromobox protein, putative 0.0138 0.1313 0.1285
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.1189 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.0152 0.0175
Loa Loa (eye worm) hypothetical protein 0.0115 0.0958 0.1102
Echinococcus multilocularis chromobox protein 1 0.0138 0.1313 0.19
Echinococcus granulosus histone lysine methyltransferase setb 0.0089 0.0552 0.0799
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0436 0.5879 0.8507
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.013 0.1189 0.172
Loa Loa (eye worm) hypothetical protein 0.0434 0.5844 0.6727
Onchocerca volvulus Huntingtin homolog 0.0122 0.1061 0.095
Echinococcus multilocularis L aminoadipate semialdehyde 0.0081 0.0437 0.0632
Brugia malayi Bromodomain containing protein 0.0115 0.0958 0.1102
Schistosoma mansoni hypothetical protein 0.0115 0.0958 0.1386
Brugia malayi Carboxylesterase family protein 0.0073 0.0314 0.0362
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.1028 0.2225
Schistosoma mansoni jumonji/arid domain-containing protein 0.0198 0.2228 0.3225
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.013 0.1189 0.1368
Trichomonas vaginalis glucosylceramidase, putative 0.0257 0.3135 0.3113
Trichomonas vaginalis glucosylceramidase, putative 0.0257 0.3135 0.3113
Schistosoma mansoni hypothetical protein 0.0503 0.691 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0748 0.0861
Loa Loa (eye worm) hypothetical protein 0.0213 0.246 0.2832
Brugia malayi Pre-SET motif family protein 0.0089 0.0552 0.0635
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0579 0.8063 1
Schistosoma mansoni hypothetical protein 0.0503 0.691 1
Onchocerca volvulus 0.0111 0.09 0.0786
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0152 0.022
Loa Loa (eye worm) hypothetical protein 0.0434 0.5844 0.6727
Brugia malayi Pre-SET motif family protein 0.0619 0.8688 1
Echinococcus granulosus acetylcholinesterase 0.0434 0.5844 0.8457
Onchocerca volvulus 0.0073 0.0314 0.0194
Echinococcus multilocularis acetylcholinesterase 0.0434 0.5844 0.8457
Echinococcus multilocularis neuroligin 0.0073 0.0314 0.0455
Schistosoma mansoni jumonji/arid domain-containing protein 0.0198 0.2228 0.3225
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0089 0.0552 0.0799
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.1028 0.1488
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0152 0.022
Echinococcus granulosus peregrin 0.0115 0.0958 0.1386
Echinococcus granulosus tar DNA binding protein 0.0063 0.0152 0.022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Brugia malayi Carboxylesterase family protein 0.0073 0.0314 0.0362
Echinococcus granulosus jumonji domain containing protein 0.016 0.165 0.2388
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.013 0.1189 0.172
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0078 0.038 0.026
Plasmodium vivax SET domain protein, putative 0.0089 0.0552 0.5764
Echinococcus multilocularis lysine specific demethylase 5A 0.0198 0.2228 0.3225
Loa Loa (eye worm) carboxylesterase 0.0073 0.0314 0.0362
Echinococcus granulosus L aminoadipate semialdehyde 0.0081 0.0437 0.0632
Brugia malayi jmjC domain containing protein 0.0436 0.5879 0.6767
Echinococcus granulosus para nitrobenzyl esterase 0.0073 0.0314 0.0455
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0283 0.3524 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.1028 0.2225
Brugia malayi jmjC domain containing protein 0.0198 0.2228 0.2565
Treponema pallidum fructose-bisphosphate aldolase 0.0579 0.8063 0.5
Plasmodium falciparum phd finger protein, putative 0.0115 0.0958 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0081 0.0437 0.0503
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0314 0.0455
Trichomonas vaginalis set domain proteins, putative 0.0705 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Echinococcus multilocularis PHD finger protein rhinoceros 0.0115 0.0958 0.1386
Brugia malayi PHD-finger family protein 0.0115 0.0958 0.1102
Brugia malayi hypothetical protein 0.0073 0.0314 0.0362
Echinococcus granulosus neuroligin 0.0073 0.0314 0.0455
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0152 0.022
Loa Loa (eye worm) jmjC domain-containing protein 0.0238 0.284 0.3269
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0089 0.0552 0.0799
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0086 0.0502 0.0726
Brugia malayi Carboxylesterase family protein 0.0434 0.5844 0.6727
Loa Loa (eye worm) hypothetical protein 0.0122 0.1061 0.1222
Echinococcus multilocularis peregrin 0.0115 0.0958 0.1386
Onchocerca volvulus Alhambra homolog 0.0115 0.0958 0.0845
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.1189 1
Echinococcus granulosus PHD finger protein rhinoceros 0.0115 0.0958 0.1386
Echinococcus granulosus BC026374 protein S09 family 0.0073 0.0314 0.0455
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.013 0.1189 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0283 0.3524 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0619 0.8688 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Loa Loa (eye worm) heterochromatin protein 1 0.0138 0.1313 0.1511
Loa Loa (eye worm) acetylcholinesterase 1 0.0434 0.5844 0.6727
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0314 0.0455
Giardia lamblia Fructose-bisphosphate aldolase 0.0579 0.8063 1
Brugia malayi hypothetical protein 0.0122 0.1061 0.1222
Brugia malayi Carboxylesterase family protein 0.0434 0.5844 0.6727
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0152 0.022
Schistosoma mansoni chromobox protein 0.0138 0.1313 0.19
Loa Loa (eye worm) hypothetical protein 0.0081 0.0437 0.0503
Schistosoma mansoni hypothetical protein 0.0102 0.0748 0.1082
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.013 0.1189 0.172
Echinococcus multilocularis carboxylesterase 5A 0.0434 0.5844 0.8457
Trichomonas vaginalis chromobox protein, putative 0.0083 0.047 0.0439
Echinococcus multilocularis chromobox protein 1 0.0138 0.1313 0.19
Echinococcus multilocularis transcription factor Dp 1 0.0075 0.0347 0.0502
Schistosoma mansoni BC026374 protein (S09 family) 0.0073 0.0314 0.0455
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0073 0.0314 0.0455
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0152 0.0175
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0111 0.09 0.1302
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752
Loa Loa (eye worm) hypothetical protein 0.0122 0.1061 0.1222
Onchocerca volvulus Huntingtin homolog 0.0122 0.1061 0.095
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0257 0.3135 0.3609
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.012 0.1028 0.1488
Onchocerca volvulus 0.0081 0.0437 0.0318
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0434 0.5844 0.8457
Toxoplasma gondii aldehyde dehydrogenase 0.012 0.1028 1
Trichomonas vaginalis chromobox protein, putative 0.0083 0.047 0.0439
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0436 0.5879 0.8507
Schistosoma mansoni neuroligin 3 (S09 family) 0.0073 0.0314 0.0455
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0152 0.022
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0081 0.0437 0.0632
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.038 0.0349
Brugia malayi RNA binding protein 0.0063 0.0152 0.0175
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0089 0.0552 0.0799
Echinococcus granulosus chromobox protein 1 0.0138 0.1313 0.19
Loa Loa (eye worm) hypothetical protein 0.0078 0.038 0.0437
Trichomonas vaginalis glucosylceramidase, putative 0.0257 0.3135 0.3113
Schistosoma mansoni acetylcholinesterase 0.0073 0.0314 0.0455
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0073 0.0314 0.0455
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Schistosoma mansoni jumonji domain containing protein 0.0359 0.4689 0.6785
Plasmodium vivax hypothetical protein, conserved 0.0115 0.0958 1
Brugia malayi TAR-binding protein 0.0063 0.0152 0.0175
Echinococcus granulosus transcription factor Dp 1 0.0075 0.0347 0.0502
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0089 0.0552 0.0799
Onchocerca volvulus 0.0073 0.0314 0.0194
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0089 0.0552 0.5368
Trichomonas vaginalis glucosylceramidase, putative 0.0257 0.3135 0.3113
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0149 0.1469 0.1691
Echinococcus granulosus acetylcholinesterase 0.0434 0.5844 0.8457
Loa Loa (eye worm) hypothetical protein 0.0073 0.0314 0.0362
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0115 0.0958 0.1386
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.012 0.1028 0.1488
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.1918 0.1892
Schistosoma mansoni chromobox protein 0.0138 0.1313 0.19
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0149 0.1469 0.1691
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0579 0.8063 0.8057
Trichomonas vaginalis chromobox protein, putative 0.0138 0.1313 0.1285
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0152 0.0175
Loa Loa (eye worm) hypothetical protein 0.0061 0.0123 0.0141
Loa Loa (eye worm) jmjC domain-containing protein 0.0198 0.2228 0.2565
Brugia malayi Heterochromatin protein 1 0.0138 0.1313 0.1511
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.013 0.1189 0.1368
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.012 0.1028 0.8652
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0089 0.0552 0.0799
Toxoplasma gondii PHD-finger domain-containing protein 0.0115 0.0958 0.9313
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1779 0.1752

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 35 % Inhibition of Escherichia coli biofilm formation at 100 uM after 24 hrs by crystal violet reporter assay ChEMBL. 20466544

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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