Detailed information for compound 1195192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.329 | Formula: C19H13FN4O4
  • H donors: 1 H acceptors: 5 LogP: 1.45 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1Nc1cc(=O)c2c(c1=O)cnc1c2c(=O)n(C)c(=O)n1C
  • InChi: 1S/C19H13FN4O4/c1-23-17-15(18(27)24(2)19(23)28)14-9(8-21-17)16(26)12(7-13(14)25)22-11-6-4-3-5-10(11)20/h3-8,22H,1-2H3
  • InChiKey: JIXWTZCECBTZAA-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 PIKK family atypical protein kinase 0.0035 0.0564 0.0873
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.009 0.016
Onchocerca volvulus 0.0247 0.6458 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0941 0.0941
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0564 0.0873
Echinococcus multilocularis tar DNA binding protein 0.0146 0.3657 0.3657
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0044 0.0815 0.1449
Mycobacterium ulcerans hypothetical protein 0.0038 0.0653 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0454 0.0454
Loa Loa (eye worm) hypothetical protein 0.0038 0.0653 0.1162
Schistosoma mansoni hypothetical protein 0.0018 0.009 0.009
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.006 0.1271 0.2261
Giardia lamblia GTOR 0.0044 0.0815 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.025 0.0387
Brugia malayi Intermediate filament tail domain containing protein 0.006 0.1271 0.2261
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.025 0.0387
Echinococcus granulosus beta LACTamase domain containing family member 0.0038 0.0653 0.0653
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0251 0.0388
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0454 0.0454
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0044 0.0815 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0653 0.1012
Brugia malayi Latrophilin receptor protein 2 0.0018 0.009 0.016
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0146 0.3657 0.6503
Loa Loa (eye worm) hypothetical protein 0.0038 0.0653 0.1162
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0564 0.0873
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0653 0.1012
Loa Loa (eye worm) beta-lactamase 0.0038 0.0653 0.1162
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.009 0.009
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0044 0.0815 0.0815
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0941 0.1674
Leishmania major hypothetical protein, conserved 0.0038 0.0653 0.8019
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0672 0.1195
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0035 0.0565 0.6934
Brugia malayi intermediate filament protein 0.006 0.1271 0.2261
Brugia malayi RNA binding protein 0.0146 0.3657 0.6503
Loa Loa (eye worm) hypothetical protein 0.0039 0.0672 0.1195
Schistosoma mansoni tar DNA-binding protein 0.0146 0.3657 0.3657
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0321 0.0498
Schistosoma mansoni hypothetical protein 0.0018 0.009 0.009
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0044 0.0815 0.0815
Schistosoma mansoni lamin 0.006 0.1271 0.1271
Echinococcus granulosus intermediate filament protein 0.006 0.1271 0.1271
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0314 0.0486
Loa Loa (eye worm) hypothetical protein 0.0057 0.1173 0.2086
Brugia malayi TAR-binding protein 0.0146 0.3657 0.6503
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0653 0.8019
Mycobacterium ulcerans beta-lactamase 0.0038 0.0653 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.037 0.0658
Echinococcus multilocularis musashi 0.006 0.1271 0.1271
Echinococcus multilocularis geminin 0.0374 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0044 0.0815 0.1449
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0038 0.0653 0.1162
Brugia malayi beta-lactamase family protein 0.0038 0.0653 0.1162
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0653 0.8019
Echinococcus multilocularis GPCR, family 2 0.0018 0.009 0.009
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0454 0.0454
Schistosoma mansoni tar DNA-binding protein 0.0146 0.3657 0.3657
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0029 0.0401 0.0401
Toxoplasma gondii ABC1 family protein 0.0038 0.0653 1
Schistosoma mansoni hypothetical protein 0.0374 1 1
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0018 0.0098 0.1204
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0653 0.0653
Trypanosoma cruzi target of rapamycin kinase 3 0.0035 0.0565 0.6934
Schistosoma mansoni hypothetical protein 0.0374 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0044 0.0815 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0038 0.0636 0.0984
Brugia malayi cytoplasmic intermediate filament protein 0.0032 0.049 0.0872
Brugia malayi Pre-SET motif family protein 0.0031 0.0454 0.0808
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0454 0.0454
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0044 0.0815 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.0038 0.0653 0.1162
Echinococcus multilocularis beta LACTamase domain containing family member 0.0038 0.0653 0.0653
Loa Loa (eye worm) hypothetical protein 0.0059 0.1241 0.2206
Loa Loa (eye worm) RNA binding protein 0.0146 0.3657 0.6503
Brugia malayi RNA recognition motif domain containing protein 0.0146 0.3657 0.6503
Brugia malayi beta-lactamase family protein 0.0038 0.0653 0.1162
Echinococcus granulosus tar DNA binding protein 0.0146 0.3657 0.3657
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0032 0.049 0.0872
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0044 0.0815 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0401 0.0713
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Mycobacterium leprae Probable lipase LipE 0.0038 0.0653 0.5
Echinococcus granulosus lamin 0.006 0.1271 0.1271
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0251 0.0388
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0044 0.0815 1
Mycobacterium ulcerans lipase LipD 0.0038 0.0653 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.0653 0.1162
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0454 0.0454
Loa Loa (eye worm) hypothetical protein 0.0038 0.0653 0.1162
Toxoplasma gondii target of rapamycin (TOR), putative 0.0033 0.0501 0.2323
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0941 0.0941
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1173 0.2086
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0044 0.0815 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0815 0.1262
Brugia malayi beta-lactamase 0.0038 0.0653 0.1162
Onchocerca volvulus 0.006 0.1271 0.1361
Trypanosoma brucei hypothetical protein, conserved 0.0038 0.0653 0.8019
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0029 0.0401 0.0401
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0321 0.0498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0564 0.0873
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0941 0.1674
Schistosoma mansoni tar DNA-binding protein 0.0146 0.3657 0.3657
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0251 0.0388
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0251 0.0388
Brugia malayi Pre-SET motif family protein 0.0217 0.5624 1
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0653 0.1012
Trichomonas vaginalis esterase, putative 0.0038 0.0653 0.1012
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0021 0.0169 0.207
Trichomonas vaginalis set domain proteins, putative 0.0247 0.6458 1
Echinococcus granulosus lamin dm0 0.006 0.1271 0.1271
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Trichomonas vaginalis penicillin-binding protein, putative 0.0038 0.0653 0.1012
Schistosoma mansoni hypothetical protein 0.0018 0.009 0.009
Echinococcus multilocularis lamin dm0 0.006 0.1271 0.1271
Onchocerca volvulus 0.0038 0.0653 0.0331
Echinococcus multilocularis lamin 0.006 0.1271 0.1271
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0815 0.1262
Trichomonas vaginalis PIKK family atypical protein kinase 0.0044 0.0815 0.1262
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0314 0.0486
Onchocerca volvulus 0.006 0.1271 0.1361
Schistosoma mansoni tar DNA-binding protein 0.0146 0.3657 0.3657
Trichomonas vaginalis PIKK family atypical protein kinase 0.0026 0.0321 0.0498
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0454 0.0454
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0038 0.0653 0.0653
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.009 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0941 0.0941
Echinococcus granulosus GPCR family 2 0.0018 0.009 0.009
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0044 0.0815 0.0815
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0941 0.0941
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0044 0.0815 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0653 0.1162
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.0411 0.0637
Loa Loa (eye worm) hypothetical protein 0.0018 0.009 0.016
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0038 0.0653 0.5
Loa Loa (eye worm) TAR-binding protein 0.0146 0.3657 0.6503
Plasmodium vivax hypothetical protein, conserved 0.0038 0.0653 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.009 0.009
Loa Loa (eye worm) hypothetical protein 0.006 0.1271 0.2261
Loa Loa (eye worm) hypothetical protein 0.0028 0.037 0.0658
Trichomonas vaginalis PIKK family atypical protein kinase 0.0035 0.0564 0.0873
Schistosoma mansoni tar DNA-binding protein 0.0146 0.3657 0.3657
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0941 0.0941
Mycobacterium ulcerans esterase/lipase LipP 0.0038 0.0653 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0454 0.0808
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1173 0.2086
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0217 0.5624 1
Schistosoma mansoni hypothetical protein 0.0018 0.009 0.009
Schistosoma mansoni hypothetical protein 0.0039 0.0672 0.0672
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Schistosoma mansoni intermediate filament proteins 0.006 0.1271 0.1271
Loa Loa (eye worm) intermediate filament protein 0.006 0.1271 0.2261
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0044 0.0815 0.5
Mycobacterium leprae conserved hypothetical protein 0.0038 0.0653 0.5
Schistosoma mansoni lamin 0.006 0.1271 0.1271
Trichomonas vaginalis PIKK family atypical protein kinase 0.0029 0.0385 0.0596
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0244 0.639 1
Onchocerca volvulus 0.0038 0.0653 0.0331
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.025 0.0387
Onchocerca volvulus 0.0038 0.0653 0.0331
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0454 0.0454
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0035 0.0565 0.6934
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0941 0.0941
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0423 0.0423
Trichomonas vaginalis D-aminoacylase, putative 0.0038 0.0653 0.1012
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0038 0.0653 0.1162
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1173 0.2086
Trichomonas vaginalis PIKK family atypical protein kinase 0.0033 0.0501 0.0775
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.009 0.016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0941 0.0941

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.2 uM Cytotoxicity against human AGS cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) = 7.6 uM Cytotoxicity against human HL-60(TB) cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (ADMET) = 16.6 uM Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) = 17.3 uM Cytotoxicity against human SKMES1 cells after 72 hrs by MTT assay ChEMBL. 20828890
IC50 (functional) = 21.3 uM Cytotoxicity against human J82 cells after 72 hrs by MTT assay ChEMBL. 20828890

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20828890

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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