Detailed information for compound 1212965

Basic information

Technical information
  • TDR Targets ID: 1212965
  • Name: 1-ethyl-6-fluoro-7-[4-[(2-methylbenzoyl)carba mothioyl]piperazin-1-yl]-4-oxoquinoline-3-car boxylic acid
  • MW: 496.554 | Formula: C25H25FN4O4S
  • H donors: 2 H acceptors: 4 LogP: 4.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C(=S)NC(=O)c1ccccc1C)c(c2)F
  • InChi: 1S/C25H25FN4O4S/c1-3-28-14-18(24(33)34)22(31)17-12-19(26)21(13-20(17)28)29-8-10-30(11-9-29)25(35)27-23(32)16-7-5-4-6-15(16)2/h4-7,12-14H,3,8-11H2,1-2H3,(H,33,34)(H,27,32,35)
  • InChiKey: BKPQPETVXVHRTI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-ethyl-6-fluoro-7-[4-[(2-methylbenzoyl)carbamothioyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-ethyl-6-fluoro-7-[4-[[[(2-methylphenyl)-oxomethyl]amino]-thioxomethyl]-1-piperazinyl]-4-oxo-3-quinolinecarboxylic acid
  • 1-ethyl-6-fluoro-4-keto-7-[4-[(2-methylbenzoyl)thiocarbamoyl]piperazin-1-yl]quinoline-3-carboxylic acid
  • 1-ethyl-6-fluoro-7-[4-[(2-methylphenyl)carbonylcarbamothioyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid
  • 1-Ethyl-6-fluoro-7-[4-(2-methyl-benzoylaminocarbothioyl)-piperazin-1-yl]-4-oxo-1,4-dihydro-quinoline-3- carboxylic acid
  • MLS000777987
  • SMR000414381
  • A3215/0136390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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 low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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 fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
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
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
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 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0088 0.0287
Schistosoma mansoni hypothetical protein 0.0041 0.0302 0.0742
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1968 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Loa Loa (eye worm) hypothetical protein 0.0236 0.2767 1
Brugia malayi hypothetical protein 0.0036 0.0242 0.0577
Mycobacterium ulcerans hypothetical protein 0.0024 0.0088 0.0287
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0226 0.2643 0.9538
Echinococcus multilocularis protein patched 0.0042 0.0321 0.0081
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.1029 0.2262
Loa Loa (eye worm) RNA binding protein 0.0063 0.0587 0.2086
Loa Loa (eye worm) hypothetical protein 0.0042 0.0321 0.1122
Schistosoma mansoni patched 1 0.0042 0.0321 0.098
Echinococcus granulosus expressed conserved protein 0.0092 0.0954 0.2818
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 0.2643 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.2643 0.5912
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0396 0.1153
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Echinococcus multilocularis Niemann Pick C1 protein 0.014 0.1561 0.1351
Schistosoma mansoni hypothetical protein 0.0048 0.0396 0.1915
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0587 0.1863
Brugia malayi hypothetical protein 0.0236 0.2767 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0088 0.0287
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0587 0.0353
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.0287
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0274
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0088 0.0446
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0587 0.4276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0274
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.2643 0.5912
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0012 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0669 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1968 1
Echinococcus multilocularis protein dispatched 1 0.0048 0.0396 0.0158
Loa Loa (eye worm) hypothetical protein 0.0052 0.0441 0.1556
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0012 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Schistosoma mansoni hypothetical protein 0.0041 0.0302 0.0742
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.1763 0.8962
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.0669 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0587 0.4276
Loa Loa (eye worm) hypothetical protein 0.0098 0.1029 0.3691
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0321 0.0081
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0088 0.0287
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.0287
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1968 0.7432
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.1029 0.3116
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.2643 0.5912
Schistosoma mansoni survival motor neuron protein 0.0048 0.0396 0.1915
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0088 0.0287
Schistosoma mansoni hypothetical protein 0.0041 0.0302 0.0742
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.1048 1
Brugia malayi RNA binding protein 0.0063 0.0587 0.1863
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.4248 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Schistosoma mansoni hypothetical protein 0.0041 0.0302 0.0742
Leishmania major hypothetical protein, conserved 0.007 0.0669 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0321 0.1122
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.4248 1
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0321 0.0313
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0012 0.0062
Brugia malayi CHE-14 protein 0.0042 0.0321 0.0871
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.1029 0.0806
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0321 0.0313
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0669 0.0885
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0587 0.2086
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.2643 0.6142
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Entamoeba histolytica hypothetical protein 0.0036 0.0242 0.0371
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.4248 1
Entamoeba histolytica hypothetical protein 0.0036 0.0242 0.0371
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.007 0.0669 0.0885
Entamoeba histolytica hypothetical protein 0.0036 0.0242 0.0371
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.4248 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 0.2643 0.9551
Echinococcus granulosus Niemann Pick C1 protein 0.014 0.1561 0.5223
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0088 0.0287
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0587 0.2086
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0587 0.4276
Loa Loa (eye worm) hypothetical protein 0.0024 0.0088 0.0274
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.2767 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.2643 0.5912
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0012 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 0.2643 0.5912
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0587 0.4276
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0587 0.4276
Echinococcus granulosus tar DNA binding protein 0.0063 0.0587 0.1365
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.2767 0.2587
Onchocerca volvulus 0.0226 0.2643 1
Onchocerca volvulus 0.0048 0.0396 0.1208
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.0669 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 0.2643 0.6142
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.4248 0.5
Echinococcus multilocularis expressed conserved protein 0.0092 0.0954 0.0729
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0088 0.0446
Entamoeba histolytica hypothetical protein 0.0036 0.0242 0.0371
Brugia malayi TAR-binding protein 0.0063 0.0587 0.1863
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.1029 0.3513
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 0.2643 0.5912

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 8.198 uM PUBCHEM_BIOASSAY: Bacterial Growth Inhibition Counterscreen using BacTiter-Glo Measured in Microorganism System Using Plate Reader - 2093-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488938] ChEMBL. No reference
IC50 (functional) 7.19 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) 5.2213 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) 6.5733 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) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 75.193 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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
Escherichia coli ChEMBL23
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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