Detailed information for compound 172025

Basic information

Technical information
  • TDR Targets ID: 172025
  • Name: 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-8-(d ifluoromethoxy)-6-fluoro-4-oxoquinoline-3-car boxylic acid
  • MW: 487.471 | Formula: C25H24F3N3O4
  • H donors: 1 H acceptors: 3 LogP: 2.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1c(N2CCN(CC2)Cc2ccccc2)c(F)cc2c1n(cc(c2=O)C(=O)O)C1CC1)F
  • InChi: 1S/C25H24F3N3O4/c26-19-12-17-20(31(16-6-7-16)14-18(22(17)32)24(33)34)23(35-25(27)28)21(19)30-10-8-29(9-11-30)13-15-4-2-1-3-5-15/h1-5,12,14,16,25H,6-11,13H2,(H,33,34)
  • InChiKey: NQIRFNASTMCVRY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-quinoline-3-carboxylic acid
  • 7-(4-benzyl-1-piperazinyl)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-3-quinolinecarboxylic acid
  • 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(phenylmethyl)piperazin-1-yl]quinoline-3-carboxylic acid
  • 7-(4-benzylpiperazino)-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(phenylmethyl)-1-piperazinyl]-3-quinolinecarboxylic acid
  • 7-[4-(benzyl)piperazin-1-yl]-1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-keto-quinoline-3-carboxylic acid
  • 7-(4-Benzyl-piperazin-1-yl)-1-cyclopropyl-8-(1,1-difluoro-methoxy)-6-fluoro-4-oxo-1,4-dihydro-quinoline-3-carboxylic acid
  • AIDS-086526
  • AIDS086526

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
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0261 0.9017 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0058 0.0618 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0058 0.0618 0.0388
Echinococcus multilocularis cyclin B3 1 0.0061 0.0743 0.0149
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0261 0.9017 1
Trichomonas vaginalis cyclin B, putative 0.009 0.1929 1
Entamoeba histolytica cyclin family protein 0.0061 0.0743 0.0957
Trichomonas vaginalis cyclins, putative 0.009 0.1929 1
Schistosoma mansoni cyclin B3 0.0061 0.0743 0.0149
Echinococcus multilocularis Immunoglobulin 0.0261 0.9017 1
Trichomonas vaginalis conserved hypothetical protein 0.0061 0.0743 0.3854
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0261 0.9017 1
Echinococcus granulosus cyclin b3 0.0061 0.0743 0.0143
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0618 0.3203
Echinococcus granulosus cyclins 0.0061 0.0743 0.0143
Trypanosoma cruzi cyclin, putative 0.009 0.1929 1
Trichomonas vaginalis cyclin D, putative 0.0061 0.0743 0.3854
Onchocerca volvulus 0.009 0.1929 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0058 0.0618 0.0388
Giardia lamblia G2/mitotic-specific cyclin B 0.009 0.1929 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Trypanosoma cruzi cyclin 6, putative 0.009 0.1929 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Brugia malayi Cyclin, N-terminal domain containing protein 0.009 0.1929 0.1397
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0261 0.9017 0.9569
Echinococcus multilocularis roundabout 2 0.0261 0.9017 1
Echinococcus granulosus Immunoglobulin 0.0261 0.9017 0.9569
Echinococcus multilocularis neuroglian 0.0261 0.9017 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0261 0.9017 0.8953
Trichomonas vaginalis cyclin B, putative 0.009 0.1929 1
Echinococcus multilocularis cyclin B 0.009 0.1929 0.1561
Trypanosoma cruzi cyclin, putative 0.009 0.1929 1
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Entamoeba histolytica cyclin, putative 0.009 0.1929 1
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0061 0.0743 0.0143
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Echinococcus granulosus roundabout 2 0.0261 0.9017 0.9569
Echinococcus multilocularis cyclin b3 0.0061 0.0743 0.0149
Brugia malayi Cyclin, N-terminal domain containing protein 0.0061 0.0743 0.0134
Trichomonas vaginalis cyclin B3, putative 0.0061 0.0743 0.3854
Echinococcus granulosus cyclins 0.0061 0.0743 0.0143
Schistosoma mansoni cyclins 0.0061 0.0743 0.0149
Echinococcus granulosus neuroglian 0.0261 0.9017 0.9569
Schistosoma mansoni cyclin B 0.009 0.1929 0.1561
Giardia lamblia Hypothetical protein 0.0061 0.0743 0.0957
Echinococcus multilocularis Immunoglobulin 0.0261 0.9017 1
Trypanosoma brucei mitotic cyclin 6 0.009 0.1929 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0618 0.3203
Echinococcus granulosus cyclins 0.0061 0.0743 0.0143
Loa Loa (eye worm) hypothetical protein 0.009 0.1929 0.1731
Trichomonas vaginalis cyclins, putative 0.0061 0.0743 0.3854
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.009 0.1929 1
Schistosoma mansoni vesicular amine transporter 0.0261 0.9017 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0285 1 1
Trichomonas vaginalis cyclins, putative 0.009 0.1929 1
Schistosoma mansoni nephrin 0.0261 0.9017 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0061 0.0743 0.0516
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Brugia malayi Cyclin, N-terminal domain containing protein 0.009 0.1929 0.1397
Leishmania major cyclin 0.009 0.1929 1
Echinococcus granulosus cyclin B 0.009 0.1929 0.1493
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Trypanosoma cruzi CYC2-like cyclin, putative 0.009 0.1929 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1929 0.1731
Plasmodium vivax protein kinase Crk2 0.0058 0.0618 0.5
Echinococcus granulosus cyclins 0.0061 0.0743 0.0143
Echinococcus granulosus cyclins 0.0061 0.0743 0.0143
Echinococcus granulosus cyclin B3 1 0.0061 0.0743 0.0143
Trichomonas vaginalis cyclin A, putative 0.009 0.1929 1
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Trichomonas vaginalis cyclins, putative 0.009 0.1929 1
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0061 0.0743 0.0149
Echinococcus granulosus twitchin 0.027 0.9396 1
Echinococcus granulosus defective proboscis extension response 0.0261 0.9017 0.9569
Trichomonas vaginalis cyclin B, putative 0.0061 0.0743 0.3854
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0058 0.0618 0.0388
Schistosoma mansoni cell adhesion molecule 0.0261 0.9017 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0618 0.3203
Brugia malayi Fibronectin type III domain containing protein 0.0261 0.9017 0.8953
Trichomonas vaginalis cyclin B, putative 0.009 0.1929 1
Echinococcus multilocularis cyclins 0.0061 0.0743 0.0149
Entamoeba histolytica cyclin, putative 0.0061 0.0743 0.0957
Loa Loa (eye worm) hypothetical protein 0.0261 0.9017 0.8993
Entamoeba histolytica cyclin family protein 0.0061 0.0743 0.0957
Plasmodium falciparum cyclin 0.0061 0.0743 1
Trichomonas vaginalis cyclins, putative 0.009 0.1929 1
Brugia malayi hypothetical protein 0.0261 0.9017 0.8953
Giardia lamblia Cyclin A 0.0061 0.0743 0.0957
Trichomonas vaginalis cyclin B, putative 0.009 0.1929 1
Trichomonas vaginalis cyclin D, putative 0.0061 0.0743 0.3854

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 23 uM Cytotoxicity to HIV-1 IIIB chronically infected Molt-4 cells assayed using tetrazolium based colorimetric assay ChEMBL. 10560726
IC50 (functional) 0 uM Anti-HIV activity against HIV-1 IIIB chronically infected Molt-4 cells; Not active ChEMBL. 10560726

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

1 literature reference was collected for this gene.

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