Detailed information for compound 1037519

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.919 | Formula: C19H22ClFN4O3S
  • H donors: 1 H acceptors: 3 LogP: 1 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)c1c(F)cc2c3c1N(C)CC1n3c(c(c2=O)C(=O)O)SC1.Cl
  • InChi: 1S/C19H21FN4O3S.ClH/c1-21-3-5-23(6-4-21)15-12(20)7-11-14-16(15)22(2)8-10-9-28-18(24(10)14)13(17(11)25)19(26)27;/h7,10H,3-6,8-9H2,1-2H3,(H,26,27);1H
  • InChiKey: AIEKDUHOBLRSGO-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
Brugia malayi TAR-binding protein 0.0064 0.0117 0.2218
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0045 0.0045
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0021 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0056 0.0056
Brugia malayi beta-lactamase family protein 0.0034 0.0045 0.0864
Loa Loa (eye worm) hypothetical protein 0.0047 0.0077 0.1455
Toxoplasma gondii ABC1 family protein 0.0034 0.0045 0.0024
Echinococcus granulosus tar DNA binding protein 0.0064 0.0117 0.0117
Schistosoma mansoni hypothetical protein 0.0332 0.0753 0.0753
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0021 0.5
Brugia malayi hypothetical protein 0.0015 0.0001 0.0021
Brugia malayi beta-lactamase 0.0034 0.0045 0.0864
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0864
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0117 0.0117
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0056 0.1532
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0115 1
Trypanosoma brucei hypothetical protein, conserved 0.0034 0.0045 0.6946
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.0041 0.0782
Echinococcus granulosus neuropeptide receptor A26 0.0439 0.1008 0.1008
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0864
Echinococcus granulosus microtubule associated protein 2 0.0653 0.1516 0.1516
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0034 0.0045 0.0864
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0056 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.0047 0.0025
Loa Loa (eye worm) hypothetical protein 0.0024 0.0021 0.0403
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0115 0.0115
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0056 1
Echinococcus multilocularis geminin 0.0332 0.0753 0.0753
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0034 0.0045 0.0864
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0056 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0439 0.1008 0.1008
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0117 0.0117
Onchocerca volvulus 0.0034 0.0045 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0218 0.0482 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0047 0.0077 0.1455
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0047 1
Onchocerca volvulus 0.0034 0.0045 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0034 0.0045 0.0045
Loa Loa (eye worm) inositol-1 0.0039 0.0056 0.1067
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0115 0.0115
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0115 0.0115
Loa Loa (eye worm) RNA binding protein 0.0064 0.0117 0.2218
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0117 0.0117
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0117 0.2218
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0045 0.6946
Schistosoma mansoni inositol monophosphatase 0.0039 0.0056 0.0056
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0115 0.1597
Toxoplasma gondii MAPEG family protein 0.4222 1 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0056 1
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.0045 0.6946
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0117 0.2218
Plasmodium vivax hypothetical protein, conserved 0.0034 0.0045 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0864
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0115 0.0094
Leishmania major hypothetical protein, conserved 0.0034 0.0045 0.2584
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0236 0.0527 1
Schistosoma mansoni hypothetical protein 0.0032 0.0041 0.0041
Echinococcus multilocularis neuropeptide receptor A26 0.0439 0.1008 0.1008
Brugia malayi RNA binding protein 0.0064 0.0117 0.2218
Brugia malayi hypothetical protein 0.0024 0.0021 0.0403
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0056 1
Brugia malayi follicle stimulating hormone receptor 0.0236 0.0527 1
Brugia malayi Inositol-1 0.0039 0.0056 0.1067
Echinococcus multilocularis microtubule associated protein 2 0.0653 0.1516 0.1516
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0117 0.0117
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0056 0.0035
Echinococcus multilocularis beta LACTamase domain containing family member 0.0034 0.0045 0.0045
Schistosoma mansoni inositol monophosphatase 0.0039 0.0056 0.0056
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.0045 0.0045
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0115 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0864
Echinococcus multilocularis microsomal glutathione S transferase 3 0.4222 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0653 0.1516 0.1516
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0056 0.372
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0056 0.0056
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.4222 1 1
Schistosoma mansoni hypothetical protein 0.0332 0.0753 0.0753
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0117 0.0117
Echinococcus granulosus neuropeptide s receptor 0.0439 0.1008 0.1008
Echinococcus granulosus geminin 0.0332 0.0753 0.0753
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0056 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0056 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0115 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0047 0.0077 0.1455
Loa Loa (eye worm) hypothetical protein 0.0032 0.0041 0.0782
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0767 0.1788 0.1788
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0115 0.0115
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0864
Loa Loa (eye worm) beta-lactamase 0.0034 0.0045 0.0864
Mycobacterium ulcerans aldehyde dehydrogenase 0.0063 0.0115 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0117 0.0117
Schistosoma mansoni microsomal glutathione s-transferase 0.4222 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0047 0.0077 0.1455
Brugia malayi beta-lactamase family protein 0.0034 0.0045 0.0864
Onchocerca volvulus 0.0034 0.0045 0.5
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0056 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0045 0.0864
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0117 0.2218

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.53 ug ml-1 Tested for inhibitory activity against DNA gyrase supercoiling in E. coli (KL-16) ChEMBL. 8230101
MIC (functional) = 0.78 ug ml-1 Tested in vitro for antibacterial activity agains E. coli (NIHJ JC-2) ChEMBL. 8230101
MIC (functional) = 0.78 ug ml-1 Tested in vitro for antibacterial activity against E. coli (KC-14) ChEMBL. 8230101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 8230101

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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