Detailed information for compound 1048924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.292 | Formula: C18H12F4N2O5
  • H donors: 1 H acceptors: 2 LogP: 3.98 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C/1\C(=O)N(c2c1cc(cc2)OC(F)(F)F)Cc1cc(F)cc2c1OCOC2
  • InChi: 1S/C18H12F4N2O5/c19-11-3-9(16-10(4-11)7-27-8-28-16)6-24-14-2-1-12(29-18(20,21)22)5-13(14)15(23-26)17(24)25/h1-5,26H,6-8H2/b23-15-
  • InChiKey: NIUVQBZQZNGWJJ-HAHDFKILSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
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
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0041 0.0034
Mycobacterium ulcerans lipase LipD 0.0041 0.0295 0.032
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0278 0.2913 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0042 0.0036
Brugia malayi beta-lactamase 0.0041 0.0295 0.0938
Loa Loa (eye worm) beta-lactamase 0.0041 0.0295 0.1013
Onchocerca volvulus 0.0041 0.0295 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0024 0.0082
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0084 0.0209
Giardia lamblia DINP protein human, muc B family 0.0022 0.0084 0.5
Schistosoma mansoni lamin 0.003 0.018 0.0486
Schistosoma mansoni intermediate filament proteins 0.003 0.018 0.0486
Schistosoma mansoni serine/threonine protein kinase 0.0278 0.2913 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0041 0.0118
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0042 0.0036
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0084 0.1681
Trypanosoma brucei hypothetical protein, conserved 0.0041 0.0295 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0295 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0041 0.0295 0.032
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0022 0.0084 0.0078
Mycobacterium tuberculosis Conserved protein 0.0041 0.0295 0.0383
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.1013
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0041 0.0057
Mycobacterium tuberculosis Probable esterase LipL 0.0041 0.0295 0.0383
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.018 0.0618
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Echinococcus multilocularis musashi 0.003 0.018 0.0174
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.1013
Echinococcus multilocularis dna polymerase eta 0.0022 0.0084 0.0078
Trypanosoma brucei unspecified product 0.0022 0.0084 0.2617
Mycobacterium ulcerans beta-lactamase 0.0041 0.0295 0.032
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0042 0.0036
Mycobacterium ulcerans esterase/lipase LipP 0.0041 0.0295 0.032
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.018 0.054
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0278 0.2913 0.2908
Loa Loa (eye worm) hypothetical protein 0.0018 0.0041 0.0139
Mycobacterium ulcerans pantoate--beta-alanine ligase 0.0618 0.6657 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0041 0.0118
Echinococcus granulosus dna polymerase eta 0.0022 0.0084 0.0269
Mycobacterium leprae Probable pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0618 0.6657 1
Loa Loa (eye worm) intermediate filament protein 0.003 0.018 0.0618
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.1013
Loa Loa (eye worm) hypothetical protein 0.0039 0.0269 0.0922
Mycobacterium tuberculosis Probable hydrolase 0.0041 0.0295 0.0383
Echinococcus multilocularis beta LACTamase domain containing family member 0.0041 0.0295 0.0289
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0042 0.0144
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.1013
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0042 0.5
Brugia malayi intermediate filament protein 0.003 0.018 0.054
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0295 1
Echinococcus granulosus intermediate filament protein 0.003 0.018 0.0598
Mycobacterium tuberculosis Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme) 0.0618 0.6657 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.0084 0.1681
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0295 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0042 0.0123
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0041 0.0295 0.1013
Onchocerca volvulus 0.0041 0.0295 1
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0084 0.2617
Leishmania major DNA polymerase eta, putative 0.0022 0.0084 0.1681
Brugia malayi beta-lactamase family protein 0.0041 0.0295 0.0938
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0022 0.0084 0.0153
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0042 0.0036
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0084 0.1681
Schistosoma mansoni DNA polymerase eta 0.0022 0.0084 0.0153
Mycobacterium tuberculosis Conserved protein 0.0041 0.0295 0.0383
Loa Loa (eye worm) hypothetical protein 0.0022 0.0084 0.029
Brugia malayi beta-lactamase family protein 0.0041 0.0295 0.0938
Brugia malayi ImpB/MucB/SamB family protein 0.0022 0.0084 0.0209
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0295 0.0886
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0042 0.1125
Onchocerca volvulus 0.0041 0.0295 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0041 0.0139
Trypanosoma brucei DNA polymerase eta, putative 0.0022 0.0084 0.2617
Entamoeba histolytica deoxycytidyl transferase, putative 0.0022 0.0084 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0041 0.0295 0.0383
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Mycobacterium tuberculosis Conserved protein 0.0041 0.0295 0.0383
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0084 0.0064
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.1013
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0022 0.0084 0.029
Echinococcus multilocularis dna polymerase kappa 0.0022 0.0084 0.0078
Echinococcus granulosus c-Jun N-terminal kinases 0.0278 0.2913 1
Loa Loa (eye worm) hypothetical protein 0.003 0.018 0.0618
Echinococcus granulosus lamin 0.003 0.018 0.0598
Schistosoma mansoni terminal deoxycytidyl transferase 0.0022 0.0084 0.0153
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0042 0.0036
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0042 0.0005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0465 0.1597
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0261 0.2725 0.4056
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0.0295 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Loa Loa (eye worm) hypothetical protein 0.0041 0.0295 0.1013
Trypanosoma cruzi DNA polymerase eta, putative 0.0022 0.0084 0.1681
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0041 0.0295 0.0886
Plasmodium vivax hypothetical protein, conserved 0.0041 0.0295 1
Mycobacterium tuberculosis Probable lipase LipE 0.0041 0.0295 0.0383
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0.0295 1
Toxoplasma gondii ABC1 family protein 0.0041 0.0295 0.0383
Trichomonas vaginalis esterase, putative 0.0041 0.0295 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0006 0.0021
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0041 0.0057
Mycobacterium ulcerans hypothetical protein 0.0041 0.0295 0.032
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0295 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.0084 0.0064
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0465 0.1527
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0042 0.0062
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0084 0.2617
Schistosoma mansoni lamin 0.003 0.018 0.0486
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Echinococcus granulosus dna polymerase kappa 0.0022 0.0084 0.0269
Loa Loa (eye worm) hypothetical protein 0.003 0.0174 0.0597
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0041 0.0295 0.0938
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0465 0.1527
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0022 0.0084 0.0269
Mycobacterium tuberculosis Probable lipase LipD 0.0041 0.0295 0.0383
Trypanosoma brucei DNA polymerase IV, putative 0.0022 0.0084 0.2617
Echinococcus multilocularis lamin 0.003 0.018 0.0174
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0269 0.0847
Brugia malayi isocitrate dehydrogenase 0.0018 0.0042 0.0062
Toxoplasma gondii pantoate-beta-alanine ligase 0.0618 0.6657 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0042 0.1125
Loa Loa (eye worm) hypothetical protein 0.0056 0.0465 0.1597
Schistosoma mansoni hypothetical protein 0.0039 0.0269 0.0794
Echinococcus multilocularis lamin dm0 0.003 0.018 0.0174
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Echinococcus multilocularis GPCR, family 2 0.0018 0.0041 0.0034
Echinococcus granulosus GPCR family 2 0.0018 0.0041 0.0118
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0.0295 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0084 0.1681
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0041 0.0034
Trypanosoma cruzi DNA polymerase kappa, putative 0.0022 0.0084 0.1681
Echinococcus granulosus lamin dm0 0.003 0.018 0.0598
Leishmania major hypothetical protein, conserved 0.0041 0.0295 1
Leishmania major DNA polymerase kappa, putative 0.0022 0.0084 0.1681
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0041 0.0295 0.0383
Brugia malayi Stress-activated protein kinase jnk-1 0.0278 0.2913 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0041 0.0295 0.0994
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0041 0.0295 0.0383
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.0084 0.2617

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.7 uM Inhibition of JNK3 by spectrophotometric coupled enzyme assay ChEMBL. 19361991

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

1 literature reference was collected for this gene.

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