Detailed information for compound 989785

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.315 | Formula: C24H17Cl2N3O4
  • H donors: 0 H acceptors: 4 LogP: 6.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)n1c(=O)c(c(n1Cc1ccc(cc1)[N+](=O)[O-])C)C(=O)c1ccc(cc1)Cl
  • InChi: 1S/C24H17Cl2N3O4/c1-15-22(23(30)17-4-6-18(25)7-5-17)24(31)28(20-12-8-19(26)9-13-20)27(15)14-16-2-10-21(11-3-16)29(32)33/h2-13H,14H2,1H3
  • InChiKey: KGQZPZBQVRXWOJ-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
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0022 0.0022
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0789 0.09 0.5384
Schistosoma mansoni bromodomain containing protein 0.0074 0.0059 0.0059
Brugia malayi Carboxylesterase family protein 0.144 0.1667 0.1667
Onchocerca volvulus 0.0123 0.0117 0.0705
Brugia malayi Carboxylesterase family protein 0.8525 1 1
Echinococcus multilocularis microtubule associated protein 2 0.7117 0.8344 0.8344
Trypanosoma cruzi hypothetical protein, conserved 0.0123 0.0117 0.5
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667
Leishmania major hypothetical protein, conserved 0.0123 0.0117 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0295 0.0319 0.0319
Echinococcus multilocularis lamin dm0 0.0031 0.0009 0.0009
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0026 0.0003 0.0003
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.007 0.0054 0.0054
Brugia malayi Bromodomain containing protein 0.0045 0.0025 0.0025
Echinococcus granulosus chromobox protein 1 0.0078 0.0064 0.0064
Brugia malayi beta-lactamase 0.0123 0.0117 0.0117
Onchocerca volvulus 0.144 0.1667 1
Echinococcus granulosus chromobox protein 1 0.0078 0.0064 0.0064
Loa Loa (eye worm) carboxylesterase 0.8525 1 1
Schistosoma mansoni chromobox protein 0.0078 0.0064 0.0064
Plasmodium vivax hypothetical protein, conserved 0.0123 0.0117 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0009 0.0009
Echinococcus multilocularis acetylcholinesterase 0.8525 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0123 0.0117 0.0669
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0024 0.0105
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.144 0.1667 0.1667
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0028 0.0167
Echinococcus granulosus intermediate filament protein 0.0031 0.0009 0.0009
Brugia malayi PHD-finger family protein 0.0029 0.0006 0.0006
Echinococcus granulosus beta LACTamase domain containing family member 0.0123 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0123 0.0117 0.0117
Mycobacterium ulcerans esterase/lipase LipP 0.0123 0.0117 0.0669
Schistosoma mansoni hypothetical protein 0.0024 0.0001 0.0001
Echinococcus granulosus acetylcholinesterase 0.8525 1 1
Schistosoma mansoni thyroid hormone receptor 0.0318 0.0347 0.0347
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0009 0.0009
Onchocerca volvulus 0.144 0.1667 1
Trypanosoma brucei hypothetical protein, conserved 0.0123 0.0117 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0042 0.0022 0.0022
Echinococcus multilocularis acetylcholinesterase 0.8525 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0123 0.0117 0.0117
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0029 0.0006 0.5
Entamoeba histolytica hypothetical protein 0.0042 0.0022 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.144 0.1667 1
Echinococcus granulosus para nitrobenzyl esterase 0.144 0.1667 0.1667
Schistosoma mansoni acetylcholinesterase 0.144 0.1667 0.1667
Echinococcus multilocularis tumor protein p63 0.1159 0.1335 0.1335
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0009 0.0009
Entamoeba histolytica hypothetical protein 0.0042 0.0022 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.8525 1 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0123 0.0117 0.0669
Echinococcus granulosus expressed protein 0.0029 0.0006 0.0006
Schistosoma mansoni gliotactin 0.144 0.1667 0.1667
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667
Mycobacterium tuberculosis Probable esterase LipL 0.0123 0.0117 0.0669
Loa Loa (eye worm) beta-lactamase 0.0123 0.0117 0.0117
Brugia malayi beta-lactamase family protein 0.0123 0.0117 0.0117
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.144 0.1667 1
Schistosoma mansoni cellular tumor antigen P53 0.017 0.0172 0.0172
Brugia malayi intermediate filament protein 0.0031 0.0009 0.0009
Schistosoma mansoni apoferritin-2 0.0029 0.0006 0.0006
Trichomonas vaginalis chromobox protein, putative 0.0078 0.0064 0.0349
Trichomonas vaginalis D-aminoacylase, putative 0.0123 0.0117 0.0669
Onchocerca volvulus 0.0123 0.0117 0.0705
Mycobacterium tuberculosis Probable lipase LipD 0.0123 0.0117 0.0669
Loa Loa (eye worm) hypothetical protein 0.0123 0.0117 0.0117
Onchocerca volvulus 0.0031 0.0009 0.0054
Mycobacterium tuberculosis Carboxylesterase LipT 0.144 0.1667 1
Echinococcus multilocularis expressed protein 0.0029 0.0006 0.0006
Echinococcus multilocularis thyroid hormone receptor alpha 0.0318 0.0347 0.0347
Loa Loa (eye worm) hypothetical protein 0.0123 0.0117 0.0117
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0028 0.0129
Entamoeba histolytica hypothetical protein 0.0042 0.0022 0.5
Mycobacterium tuberculosis Probable lipase LipE 0.0123 0.0117 0.0669
Onchocerca volvulus 0.0031 0.0009 0.0054
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.144 0.1667 0.1667
Schistosoma mansoni apoferritin-2 0.0029 0.0006 0.0006
Onchocerca volvulus 0.0034 0.0013 0.0076
Schistosoma mansoni ferritin 0.0029 0.0006 0.0006
Schistosoma mansoni thyroid hormone receptor 0.0318 0.0347 0.0347
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667
Trichomonas vaginalis penicillin-binding protein, putative 0.0123 0.0117 0.0669
Schistosoma mansoni lamin 0.0031 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0045 0.0025 0.0025
Mycobacterium tuberculosis Conserved protein 0.0123 0.0117 0.0669
Schistosoma mansoni neuroligin 3 (S09 family) 0.144 0.1667 0.1667
Schistosoma mansoni microtubule-associated protein tau 0.7117 0.8344 0.8344
Brugia malayi Bromodomain containing protein 0.0088 0.0075 0.0075
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.144 0.1667 1
Echinococcus multilocularis chromobox protein 1 0.0078 0.0064 0.0064
Schistosoma mansoni ferritin 0.0029 0.0006 0.0006
Echinococcus multilocularis carboxylesterase 5A 0.8525 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0009 0.0014
Trichomonas vaginalis D-aminoacylase, putative 0.0123 0.0117 0.0669
Schistosoma mansoni ferritin 0.0029 0.0006 0.0006
Echinococcus multilocularis BC026374 protein (S09 family) 0.144 0.1667 0.1667
Trichomonas vaginalis chromobox protein, putative 0.0078 0.0064 0.0349
Schistosoma mansoni lamin 0.0031 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667
Mycobacterium ulcerans hypothetical protein 0.0123 0.0117 0.0669
Trypanosoma cruzi hypothetical protein, conserved 0.0123 0.0117 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.0024 0.0143
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.144 0.1667 1
Mycobacterium leprae Probable lipase LipE 0.0123 0.0117 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0028 0.0028
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0123 0.0117 0.0117
Echinococcus multilocularis musashi 0.0031 0.0009 0.0009
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0123 0.0117 0.0669
Echinococcus granulosus acetylcholinesterase 0.8525 1 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.0024 0.0024
Onchocerca volvulus 0.144 0.1667 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0123 0.0117 0.0117
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0295 0.0319 0.0319
Echinococcus multilocularis para nitrobenzyl esterase 0.144 0.1667 0.1667
Echinococcus granulosus family S9 non peptidase ue S09 family 0.144 0.1667 0.1667
Echinococcus multilocularis chromobox protein 1 0.0078 0.0064 0.0064
Schistosoma mansoni intermediate filament proteins 0.0031 0.0009 0.0009
Trichomonas vaginalis esterase, putative 0.0123 0.0117 0.0669
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.007 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0123 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.8525 1 1
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667
Onchocerca volvulus 0.144 0.1667 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0083 0.007 0.007
Schistosoma mansoni BC026374 protein (S09 family) 0.144 0.1667 0.1667
Schistosoma mansoni hypothetical protein 0.0042 0.0022 0.0022
Echinococcus multilocularis neuroligin 0.144 0.1667 0.1667
Echinococcus granulosus lamin 0.0031 0.0009 0.0009
Onchocerca volvulus 0.0123 0.0117 0.0705
Echinococcus granulosus BC026374 protein S09 family 0.144 0.1667 0.1667
Mycobacterium ulcerans lipase LipD 0.0123 0.0117 0.0669
Brugia malayi chromobox protein homolog 3 0.0044 0.0024 0.0024
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0009 0.0014
Loa Loa (eye worm) hypothetical protein 0.0123 0.0117 0.0117
Brugia malayi hypothetical protein 0.144 0.1667 0.1667
Echinococcus multilocularis ferritin 0.0029 0.0006 0.0006
Brugia malayi Carboxylesterase family protein 0.144 0.1667 0.1667
Mycobacterium tuberculosis Conserved protein 0.0123 0.0117 0.0669
Echinococcus granulosus lamin dm0 0.0031 0.0009 0.0009
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.144 0.1667 0.1667
Loa Loa (eye worm) hypothetical protein 0.0031 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.005 0.0031 0.0031
Mycobacterium leprae conserved hypothetical protein 0.0123 0.0117 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0042 0.0022 0.0022
Loa Loa (eye worm) PHD-finger family protein 0.0024 0.0001 0.0001
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.8525 1 1
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0022 0.0022
Echinococcus granulosus tumor protein p63 0.1159 0.1335 0.1335
Onchocerca volvulus 0.017 0.0172 0.103
Loa Loa (eye worm) carboxylesterase 0.144 0.1667 0.1667
Echinococcus granulosus ferritin 0.0029 0.0006 0.0006
Trichomonas vaginalis D-aminoacylase, putative 0.0123 0.0117 0.0669
Mycobacterium ulcerans carboxylesterase, LipT 0.144 0.1667 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0009 0.0009
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0123 0.0117 0.0669
Loa Loa (eye worm) heterochromatin protein 1 0.0078 0.0064 0.0064
Echinococcus granulosus neuroligin 0.144 0.1667 0.1667
Loa Loa (eye worm) hypothetical protein 0.8525 1 1
Echinococcus multilocularis lamin 0.0031 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0123 0.0117 0.0117
Trichomonas vaginalis penicillin-binding protein, putative 0.0123 0.0117 0.0669
Echinococcus granulosus carboxylesterase 5A 0.8525 1 1
Schistosoma mansoni ferritin light chain 0.0029 0.0006 0.0006
Schistosoma mansoni ferritin light chain 0.0029 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0034 0.0013 0.0013
Echinococcus granulosus fetal alzheimer antigen falz 0.0026 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0042 0.0022 0.5
Echinococcus granulosus microtubule associated protein 2 0.7117 0.8344 0.8344
Brugia malayi Carboxylesterase family protein 0.144 0.1667 0.1667
Mycobacterium tuberculosis Conserved protein 0.0123 0.0117 0.0669
Brugia malayi hypothetical protein 0.0042 0.0022 0.0022
Trichomonas vaginalis conserved hypothetical protein 0.0044 0.0024 0.0105
Echinococcus multilocularis beta LACTamase domain containing family member 0.0123 0.0117 0.0117
Treponema pallidum bacterioferrin (TpF1) 0.0029 0.0006 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.144 0.1667 0.1667
Toxoplasma gondii ABC1 family protein 0.0123 0.0117 0.5
Schistosoma mansoni ferritin 0.0029 0.0006 0.0006
Onchocerca volvulus 0.144 0.1667 1
Schistosoma mansoni hypothetical protein 0.0295 0.0319 0.0319
Schistosoma mansoni chromobox protein 0.0078 0.0064 0.0064
Brugia malayi Carboxylesterase family protein 0.144 0.1667 0.1667
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0123 0.0117 0.0117
Loa Loa (eye worm) carboxylesterase 0.144 0.1667 0.1667
Trichomonas vaginalis chromobox protein, putative 0.0047 0.0028 0.0129
Mycobacterium ulcerans beta-lactamase 0.0123 0.0117 0.0669
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0123 0.0117 0.0669
Loa Loa (eye worm) hypothetical protein 0.017 0.0172 0.0172
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0022 0.0022
Brugia malayi beta-lactamase family protein 0.0123 0.0117 0.0117
Brugia malayi Heterochromatin protein 1 0.0078 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.144 0.1667 0.1667

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 32 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 after 21 to 28 days by twofold agar dilution method ChEMBL. 18752962

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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