Detailed information for compound 1273079

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 402.756 | Formula: C16H14ClF3N4O3
  • H donors: 2 H acceptors: 4 LogP: 3.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(cnc1NCCNC(=O)c1cccc(c1C)[N+](=O)[O-])C(F)(F)F
  • InChi: 1S/C16H14ClF3N4O3/c1-9-11(3-2-4-13(9)24(26)27)15(25)22-6-5-21-14-12(17)7-10(8-23-14)16(18,19)20/h2-4,7-8H,5-6H2,1H3,(H,21,23)(H,22,25)
  • InChiKey: DPHZYQJBZIKIHL-UHFFFAOYSA-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 nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0205 0.068 1
Brugia malayi follicle stimulating hormone receptor 0.0247 0.0831 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0083 0.7694
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0247 0.0831 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0023 0.1253
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.0041 0.01 1
Echinococcus granulosus lamin 0.0028 0.0053 0.0757
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0083 0.7694
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0151
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0187 0.2184
Echinococcus multilocularis GPCR, family 2 0.0016 0.0012 0.015
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0023 0.1253
Schistosoma mansoni ap endonuclease 0.0019 0.0023 0.0167
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0023 0.1253
Entamoeba histolytica hypothetical protein 0.0036 0.0083 0.6994
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.283 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0053 0.064
Echinococcus granulosus intermediate filament protein 0.0028 0.0053 0.0757
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.0083 0.7982
Echinococcus granulosus cysteinyl tRNA synthetase 0.0041 0.01 0.1453
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0041 0.01 0.9091
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0.0083 0.7982
Brugia malayi intermediate filament protein 0.0028 0.0053 0.0559
Brugia malayi TAR-binding protein 0.0066 0.0187 0.2184
Leishmania major cysteinyl-tRNA synthetase, putative 0.0041 0.01 1
Entamoeba histolytica hypothetical protein 0.0043 0.0108 1
Toxoplasma gondii NAC domain-containing protein 0.0036 0.0083 0.7982
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0187 0.262
Schistosoma mansoni hypothetical protein 0.0205 0.068 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0108 0.1439
Loa Loa (eye worm) hypothetical protein 0.0041 0.01 0.1208
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0023 0.0278
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0041 0.01 0.1453
Brugia malayi hypothetical protein 0.0043 0.0108 0.1227
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0187 0.262
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0023 0.0314
Echinococcus granulosus retinoic acid receptor rxr beta a 0.011 0.0345 0.5052
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0137 0.1581
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0012 0.0144
Schistosoma mansoni hypothetical protein 0.0035 0.0079 0.1008
Loa Loa (eye worm) hypothetical protein 0.0052 0.0137 0.1653
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0023 0.1253
Brugia malayi isocitrate dehydrogenase 0.0016 0.0012 0.006
Loa Loa (eye worm) hypothetical protein 0.0013 0.0002 0.0022
Plasmodium falciparum cysteine--tRNA ligase 0.0041 0.01 1
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0041 0.01 0.1323
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0106 0.033 0.4835
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0012 0.015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0137 0.1581
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0012 0.0151
Schistosoma mansoni hypothetical protein 0.0043 0.0108 0.1439
Chlamydia trachomatis cysteine--tRNA ligase 0.0041 0.01 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0079 0.0955
Schistosoma mansoni intermediate filament proteins 0.0028 0.0053 0.0616
Echinococcus multilocularis geminin 0.0205 0.068 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0041 0.01 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0023 0.1253
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0079 0.0877
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0012 0.0001
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0041 0.01 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0083 0.7694
Schistosoma mansoni transcription factor btf3 0.0036 0.0083 0.1057
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.283 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0108 1
Echinococcus granulosus leucyl tRNA synthetase 0.0041 0.01 0.1453
Entamoeba histolytica transcription factor BTF3, putative 0.0036 0.0083 0.6994
Schistosoma mansoni lamin 0.0028 0.0053 0.0616
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0187 0.262
Treponema pallidum cysteinyl-tRNA synthetase 0.0041 0.01 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0012 0.015
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0007 0.0085
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0137 0.1653
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0041 0.01 0.1133
Entamoeba histolytica hypothetical protein 0.0043 0.0108 1
Brugia malayi beta-NAC-like protein 0.0036 0.0083 0.0916
Brugia malayi RNA binding protein 0.0066 0.0187 0.2184
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0012 0.0059
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0012 0.015
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.0083 0.7982
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0041 0.01 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0012 0.0151
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0041 0.01 0.1323
Schistosoma mansoni retinoic acid receptor RXR 0.011 0.0345 0.4977
Echinococcus multilocularis musashi 0.0028 0.0053 0.0757
Echinococcus granulosus transcription factor btf3 0.0036 0.0083 0.119
Toxoplasma gondii exonuclease III APE 0.0019 0.0023 0.1253
Schistosoma mansoni hypothetical protein 0.0205 0.068 1
Plasmodium vivax cysteine--tRNA ligase, putative 0.0041 0.01 1
Echinococcus granulosus tar DNA binding protein 0.0066 0.0187 0.273
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0012 0.0059
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0151
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0041 0.01 0.1208
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0144
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0187 0.262
Echinococcus multilocularis transcription factor btf3 0.0036 0.0083 0.119
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0041 0.01 0.0077
Leishmania major basic transcription factor 3a, putative 0.0036 0.0083 0.7982
Entamoeba histolytica hypothetical protein 0.0043 0.0108 1
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0053 0.064
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0041 0.01 1
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0053 0.0559
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0023 0.0011
Giardia lamblia Cysteinyl-tRNA synthetase 0.0041 0.01 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0012 0.0145
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0012 0.015
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0023 0.0195
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0023 0.1253
Echinococcus multilocularis lamin dm0 0.0028 0.0053 0.0757
Echinococcus granulosus GPCR family 2 0.0016 0.0012 0.015
Loa Loa (eye worm) RNA binding protein 0.0066 0.0187 0.2251
Loa Loa (eye worm) hypothetical protein 0.0027 0.0051 0.0618
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0151
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0023 0.0314
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0108 0.1567
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0012 0.006
Echinococcus multilocularis lamin 0.0028 0.0053 0.0757
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0187 0.2251
Loa Loa (eye worm) ICD-1 protein 0.0036 0.0083 0.0994
Schistosoma mansoni lamin 0.0028 0.0053 0.0616
Echinococcus granulosus lamin dm0 0.0028 0.0053 0.0757
Schistosoma mansoni ap endonuclease 0.0019 0.0023 0.0167
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0053 0.064
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0187 0.262
Onchocerca volvulus 0.0041 0.01 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0.0083 0.7982
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0108 0.1567
Echinococcus multilocularis tar DNA binding protein 0.0066 0.0187 0.273
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.0083 0.7982
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0012 0.0151
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0187 0.2251
Plasmodium falciparum cysteine--tRNA ligase 0.0041 0.01 1
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0041 0.01 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0596 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.575 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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