Detailed information for compound 1407424

Basic information

Technical information
  • TDR Targets ID: 1407424
  • Name: 7-[4-[(2-bromobenzoyl)carbamothioyl]piperazin -1-ium-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline- 3-carboxylate
  • MW: 561.423 | Formula: C24H22BrFN4O4S
  • H donors: 2 H acceptors: 4 LogP: 4.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C(=S)NC(=O)c1ccccc1Br)c(c2)F
  • InChi: 1S/C24H22BrFN4O4S/c1-2-28-13-16(23(33)34)21(31)15-11-18(26)20(12-19(15)28)29-7-9-30(10-8-29)24(35)27-22(32)14-5-3-4-6-17(14)25/h3-6,11-13H,2,7-10H2,1H3,(H,33,34)(H,27,32,35)
  • InChiKey: KHDBEWKALZMIDG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[4-[(2-bromobenzoyl)carbamothioyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylate
  • 7-[4-[[[(2-bromophenyl)-oxomethyl]amino]-thioxomethyl]-1-piperazin-1-iumyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylate
  • 7-[4-[(2-bromobenzoyl)thiocarbamoyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylate
  • 7-[4-[(2-bromophenyl)carbonylcarbamothioyl]piperazin-1-ium-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylate
  • 7-[4-[(2-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
  • 7-[4-[(2-bromobenzoyl)carbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • 7-[4-[[[(2-bromophenyl)-oxomethyl]amino]-thioxomethyl]-1-piperazinyl]-1-ethyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid
  • 7-[4-[(2-bromobenzoyl)thiocarbamoyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 7-[4-[(2-bromophenyl)carbonylcarbamothioyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • A2722/0115646
  • Oprea1_464688

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.7823 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0172 0.0169
Onchocerca volvulus 0.0226 0.7823 1
Brugia malayi beta-lactamase family protein 0.0043 0.0172 0.0169
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 0.7823 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0092 0.2213 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.7823 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0172 0.0607
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0092 0.2213 1
Leishmania major hypothetical protein, conserved 0.007 0.1269 1
Leishmania major hypothetical protein, conserved 0.0043 0.0172 0.1353
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.7823 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0169
Trichomonas vaginalis esterase, putative 0.0043 0.0172 0.0219
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0172 0.1353
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0172 0.0219
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1269 0.1622
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0092 0.2213 0.2792
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0169
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.7823 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0172 0.0607
Echinococcus multilocularis inhibitor of apoptosis protein 0.0092 0.2213 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0172 0.0169
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0172 0.0607
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.1269 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.7823 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.2213 0.2792
Toxoplasma gondii ABC1 family protein 0.0043 0.0172 1
Onchocerca volvulus Deterin homolog 0.0092 0.2213 0.2668
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.7823 1
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0092 0.2213 0.2792
Mycobacterium leprae Probable lipase LipE 0.0043 0.0172 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1269 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0172 0.0169
Brugia malayi beta-lactamase family protein 0.0043 0.0172 0.0169
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.7823 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.7823 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0172 0.5
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.0051
Brugia malayi beta-lactamase 0.0043 0.0172 0.0169
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0172 0.0219
Trichomonas vaginalis rotamase, putative 0.004 0.004 0.0051
Loa Loa (eye worm) hypothetical protein 0.0092 0.2213 0.2792
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0169
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.7823 1
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0092 0.2213 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0172 0.1353
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0172 0.0219
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0169
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.7823 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0172 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0169
Onchocerca volvulus 0.0092 0.2213 0.2668
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0172 0.1353
Schistosoma mansoni hypothetical protein 0.0092 0.2213 1
Schistosoma mansoni inhibitor of apoptosis protein 0.0092 0.2213 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.1269 0.1622
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0169
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0172 0.0607
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1269 1
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0092 0.2213 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.4902 0.4813
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.7823 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0172 0.0219
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0172 0.0219

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.66 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 5.2213 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 19.0115 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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