Detailed information for compound 15126

Basic information

Technical information
  • TDR Targets ID: 15126
  • Name: 7-(4-butylpiperazin-1-yl)-1-(2,4-difluorophen yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
  • MW: 459.461 | Formula: C24H24F3N3O3
  • H donors: 1 H acceptors: 3 LogP: 2.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O
  • InChi: 1S/C24H24F3N3O3/c1-2-3-6-28-7-9-29(10-8-28)22-13-21-16(12-19(22)27)23(31)17(24(32)33)14-30(21)20-5-4-15(25)11-18(20)26/h4-5,11-14H,2-3,6-10H2,1H3,(H,32,33)
  • InChiKey: MPFNSDAEDQRENN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(4-butylpiperazin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • 7-(4-butyl-1-piperazinyl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-3-quinolinecarboxylic acid
  • 7-(4-butylpiperazino)-1-(2,4-difluorophenyl)-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 7-(4-butylpiperazin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 174358-28-2
  • 3-Quinolinecarboxylic acid, 7-(4-butyl-1-piperazinyl)-1-(2,4-difluorophenyl)-6-fluoro-1,4-dihydro-4-oxo-
  • AIDS-044931
  • AIDS044931
  • PD161654

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
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0324 0.1677 0.2477
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0 0.5
Brugia malayi hypothetical protein 0.0128 0.039 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0807 0.4833 1
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0324 0.1677 0.1472
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 0.1731 1
Trichomonas vaginalis conserved hypothetical protein 0.0904 0.5467 0.5
Mycobacterium tuberculosis Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0167 0.0647 0.0496
Mycobacterium ulcerans serine/threonine-protein kinase B PknB 0.0167 0.0647 0.0258
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0773 0.461 0.4932
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0 0.5
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0773 0.461 0.9495
Schistosoma mansoni jumonji domain containing protein 0.0068 0 0.5
Chlamydia trachomatis transglycolase/transpeptidase 0.1495 0.933 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0904 0.5467 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.143 0.8908 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0904 0.5467 0.5942
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0807 0.4833 0.8741
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0418 0.2289 0.3691
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0773 0.461 0.8299
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0418 0.2289 0.4223
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0 0.5
Treponema pallidum penicillin-binding protein (pbp-2) 0.0904 0.5467 0.5153
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0278 0.1376 0.1117
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0807 0.4833 0.5194
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0324 0.1677 0.2834
Treponema pallidum penicillin-binding protein (pbp-1) 0.1495 0.933 0.9283
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0 0.5
Mycobacterium leprae Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B) 0.0167 0.0647 0.0434
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1495 0.933 0.5
Trypanosoma brucei beta lactamase 0.0134 0.0429 0.5
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0298 0.1504 0.2442
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0278 0.1376 0.215

Activities

Activity type Activity value Assay description Source Reference
clogP = 6.25 Calculated partition coefficient (clogP) ChEMBL. 8576916
MIC (functional) = 0.4 ug ml-1 Anti-bacterial activity was tested against Gram-positive SA-13 bacterium ChEMBL. 8576916
MIC (functional) = 0.8 ug ml-1 Minimum inhibitory concentration against Escherichia coli ChEMBL. 10737746
MIC (functional) = 0.8 ug ml-1 Anti-bacterial activity was tested against Gram-negative EC-1 bacterium ChEMBL. 8576916
MIC (functional) = 0.8 ug ml-1 Minimum inhibitory concentration against Escherichia coli ChEMBL. 10737746
MIC (functional) = 0.8 ug ml-1 Anti-bacterial activity was tested against Gram-negative EC-1 bacterium ChEMBL. 8576916
MIC (functional) = 1 ug ml-1 Anti-bacterial activity tested against Mycobacterium fortuitum (ATCG 6841) ChEMBL. 8576916
MIC (functional) = 2 ug ml-1 Anti-bacterial activity tested against Mycobacterium smegmatis (ATCG 19420) ChEMBL. 8576916
MIC (functional) = 3.1 ug ml-1 Anti-bacterial activity tested against Gram-negative PA-7 bacterium ChEMBL. 8576916
MIC (functional) = 3.1 ug ml-1 Anti-bacterial activity tested against Gram-positive SP1-1 bacterium ChEMBL. 8576916

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

2 literature references were collected for this gene.

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