Detailed information for compound 1776215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 400.276 | Formula: C21H16Cl2FN3
  • H donors: 1 H acceptors: 1 LogP: 5.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1N(Cc1nc2c([nH]1)cccc2)Cc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C21H16Cl2FN3/c22-15-10-9-14(11-16(15)23)12-27(20-8-4-1-5-17(20)24)13-21-25-18-6-2-3-7-19(18)26-21/h1-11H,12-13H2,(H,25,26)
  • InChiKey: JPPDFNPVWNFTPY-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
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0159 0.1331 0.4872
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0159 0.1331 0.1362
Mycobacterium tuberculosis Conserved hypothetical protein 0.0172 0.1459 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0947 0.9121 1
Echinococcus granulosus geminin 0.0336 0.308 0.3178
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0159 0.1331 0.4031
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0046 0.0222 0.072
Echinococcus granulosus GPCR family 2 0.0032 0.0081 0.0064
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0081 0.0061
Loa Loa (eye worm) hypothetical protein 0.0092 0.0673 0.0658
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0435 0.042
Schistosoma mansoni immunophilin 0.0137 0.1115 0.3621
Brugia malayi Phospholipase A2 family protein 0.0706 0.6742 0.6736
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.077 0.0752
Schistosoma mansoni hypothetical protein 0.0032 0.0081 0.0264
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0064 0.0393 0.1109
Echinococcus multilocularis endothelin converting enzyme 1 0.0092 0.0673 0.0717
Brugia malayi Peptidase family M13 containing protein 0.0092 0.0673 0.0654
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Schistosoma mansoni hypothetical protein 0.0032 0.0081 0.0264
Schistosoma mansoni hypothetical protein 0.0032 0.0081 0.0264
Loa Loa (eye worm) hypothetical protein 0.0032 0.0081 0.0066
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0159 0.1331 0.4031
Schistosoma mansoni eyes absent homolog 0.0095 0.0702 0.228
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0451 0.0432
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0123 0.04
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.077 0.0756
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0064 0.0393 0.0387
Echinococcus granulosus integrin alpha ps 0.0032 0.0083 0.0065
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0159 0.1331 0.1314
Echinococcus granulosus endothelin converting enzyme 1 0.0092 0.0673 0.0678
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.1287 0.3451
Leishmania major fk506-binding protein 1-like protein 0.0159 0.1331 0.3622
Echinococcus multilocularis transcription factor Dp 1 0.0037 0.0127 0.0118
Loa Loa (eye worm) FKBP5 protein 0.0159 0.1331 0.1318
Loa Loa (eye worm) integrin alpha pat-2 0.0233 0.2062 0.205
Echinococcus multilocularis geminin 0.0336 0.308 0.3363
Echinococcus multilocularis integrin alpha 3 0.0116 0.0906 0.0973
Brugia malayi Angiotensin-converting enzyme family protein 0.0606 0.5754 0.5746
Echinococcus granulosus integrin alpha 3 0.0116 0.0906 0.092
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0159 0.1331 0.1441
Echinococcus granulosus integrin alpha ps 0.0068 0.0431 0.0427
Loa Loa (eye worm) hypothetical protein 0.0095 0.0702 0.0688
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0159 0.1331 0.148
Echinococcus multilocularis integrin alpha ps 0.0068 0.0431 0.0452
Schistosoma mansoni intermediate filament proteins 0.0026 0.002 0.0065
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0326 0.2984 1
Schistosoma mansoni lamin 0.0026 0.002 0.0065
Schistosoma mansoni hypothetical protein 0.0036 0.0123 0.04
Loa Loa (eye worm) hypothetical protein 0.0114 0.0891 0.0877
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0159 0.1331 1
Schistosoma mansoni hypothetical protein 0.0336 0.308 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0159 0.1331 0.4322
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0393 0.0641
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0138 0.1126 0.5766
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.1147 0.3723
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0137 0.1115 0.1204
Echinococcus multilocularis integrin alpha ps 0.0068 0.0431 0.0452
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.1147 0.1129
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0159 0.1331 0.1362
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0138 0.1126 0.1019
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0092 0.0673 0.0654
Loa Loa (eye worm) hypothetical protein 0.0118 0.0934 0.092
Echinococcus granulosus Solute carrier family 22 5 0.1 0.9649 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0064 0.0393 0.1276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0159 0.1331 0.4944
Loa Loa (eye worm) hypothetical protein 0.0068 0.0435 0.042
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0056 0.0314 0.0358
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0393 0.0641
Toxoplasma gondii peptidase family M13 protein 0.0092 0.0673 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0435 0.042
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0159 0.1331 0.4031
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0081 0.0064
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0081 0.0061
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.1108 0.113
Schistosoma mansoni hypothetical protein 0.007 0.0451 0.1465
Loa Loa (eye worm) hypothetical protein 0.0032 0.0083 0.0068
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0436
Onchocerca volvulus Phospholipase A2 homolog 0.0283 0.2557 0.3775
Schistosoma mansoni hypothetical protein 0.0032 0.0081 0.0264
Schistosoma mansoni integrin alpha-ps 0.0068 0.0431 0.14
Leishmania major peptidylprolyl isomerase-like protein 0.0159 0.1331 0.3622
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0159 0.1331 0.1314
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0046 0.0222 0.072
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0326 0.2984 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0092 0.0673 0.2183
Trichomonas vaginalis fk506-binding protein, putative 0.0159 0.1331 0.4872
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.1147 0.1238
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.017 0.0155
Schistosoma mansoni integrin alpha 0.0151 0.1254 0.4072
Schistosoma mansoni immunophilin 0.0159 0.1331 0.4322
Loa Loa (eye worm) acetyltransferase 0.014 0.1147 0.1133
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.002 0.0005
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0159 0.1331 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0123 0.0107
Schistosoma mansoni neprilysin-2 (M13 family) 0.0046 0.0222 0.072
Loa Loa (eye worm) hypothetical protein 0.0095 0.0702 0.0688
Loa Loa (eye worm) hypothetical protein 0.0035 0.0111 0.0095
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0154 0.1287 0.3871
Loa Loa (eye worm) hypothetical protein 0.0026 0.002 0.0005
Loa Loa (eye worm) hypothetical protein 0.0137 0.1115 0.1102
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0081 0.0064
Leishmania major mitochondrial DNA polymerase beta 0.0326 0.2984 1
Schistosoma mansoni hypothetical protein 0.0032 0.0083 0.027
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0436
Echinococcus granulosus transcription factor Dp 1 0.0037 0.0127 0.0112
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0159 0.1331 0.497
Brugia malayi Integrin alpha pat-2 precursor 0.0151 0.1254 0.1237
Loa Loa (eye worm) peptidase family M13 containing protein 0.0068 0.0435 0.042
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0081 0.0066
Onchocerca volvulus 0.0046 0.0213 0.0288
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.077 0.0752
Brugia malayi hypothetical protein 0.0036 0.0123 0.0103
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0436
Schistosoma mansoni immunophilin 0.0159 0.1331 0.4322
Mycobacterium ulcerans hydrolase/amidase 0.0542 0.5125 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0326 0.2984 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0159 0.1331 0.4031
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0114 0.0891 0.0873
Schistosoma mansoni integrin alpha-ps 0.0035 0.0111 0.0359
Brugia malayi hypothetical protein 0.0095 0.0702 0.0684
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0159 0.1331 0.4944
Giardia lamblia Fructose-bisphosphate aldolase 0.0282 0.2554 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0136 0.0051
Echinococcus multilocularis fk506 binding protein 0.0159 0.1331 0.1441
Loa Loa (eye worm) hypothetical protein 0.0092 0.0673 0.0658
Loa Loa (eye worm) intermediate filament protein 0.0026 0.002 0.0005
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0081 0.0067
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0137 0.1115 0.1138
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0064 0.0393 0.0374
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0282 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0585 0.0571
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0436
Mycobacterium ulcerans hypothetical protein 0.0172 0.1459 0.1767
Echinococcus multilocularis GPCR, family 2 0.0032 0.0081 0.0067
Loa Loa (eye worm) hypothetical protein 0.0046 0.0213 0.0198
Loa Loa (eye worm) hypothetical protein 0.0068 0.0435 0.042
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0159 0.1331 0.4031
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0123 0.0113
Schistosoma mansoni hypothetical protein 0.0336 0.308 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0068 0.0435 0.042
Toxoplasma gondii hypothetical protein 0.0053 0.0282 0.2235
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0064 0.0393 0.0641
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0064 0.0393 0.041
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0138 0.1126 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0081 0.0067
Loa Loa (eye worm) hypothetical protein 0.1035 1 1
Trichomonas vaginalis immunophilin, putative 0.0159 0.1331 0.4872
Loa Loa (eye worm) hypothetical protein 0.0706 0.6742 0.6737
Onchocerca volvulus Phospholipase A2 homolog 0.0706 0.6742 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0159 0.1331 0.4872
Loa Loa (eye worm) hypothetical protein 0.0102 0.077 0.0756
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0159 0.1331 0.1318
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0606 0.5754 0.5748
Echinococcus multilocularis integrin alpha ps 0.0032 0.0083 0.0069
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0159 0.1331 0.497
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0046 0.0222 0.072
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.0673 0.0658
Loa Loa (eye worm) hypothetical protein 0.0283 0.2557 0.2546
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0159 0.1331 0.4031
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0064 0.0393 0.0378
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0046 0.0222 0.072
Schistosoma mansoni lamin 0.0026 0.002 0.0065
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0436
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0282 0.2554 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0436
Loa Loa (eye worm) hypothetical protein 0.007 0.0451 0.0437
Treponema pallidum fructose-bisphosphate aldolase 0.0282 0.2554 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0154 0.1287 0.3871

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 Antifungal activity against Candida albicans ATCC 76615 after 24 hrs by two-fold serial dilution method ChEMBL. 23644216
MIC (functional) = 32 ug ml-1 Antibacterial activity against Escherichia coli JM109 after 24 hrs by two-fold serial dilution method ChEMBL. 23644216
MIC (functional) = 64 ug ml-1 Antifungal activity against Saccharomyces cerevisiae after 24 hrs by two-fold serial dilution method ChEMBL. 23644216

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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