Detailed information for compound 1919884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 545.99 | Formula: C26H29ClFN5O5
  • H donors: 3 H acceptors: 5 LogP: 1.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(n1)c(C[C@H](C13CCC(CC1)(CO3)NCc1ccc3c(n1)NC(=O)CO3)O)c(cn2)F.Cl
  • InChi: 1S/C26H28FN5O5.ClH/c1-35-22-5-3-18-23(32-22)16(17(27)12-28-18)10-20(33)26-8-6-25(7-9-26,14-37-26)29-11-15-2-4-19-24(30-15)31-21(34)13-36-19;/h2-5,12,20,29,33H,6-11,13-14H2,1H3,(H,30,31,34);1H/t20-,25?,26?;/m1./s1
  • InChiKey: WDWFTZSOSPERQG-QPWHHDFCSA-N  

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 Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.2566 0.4046
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0065 0.4219 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.2119 0.3341
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.217 1
Brugia malayi hypothetical protein 0.0072 0.4755 0.7498
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0136 1 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.004 0.217 0.3421
Loa Loa (eye worm) hypothetical protein 0.0014 0.01 0.0164
Brugia malayi Probable DNA topoisomerase II 0.004 0.217 0.3421
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2897 0.5845
Loa Loa (eye worm) TOPoisomerase family member 0.004 0.217 0.3534
Plasmodium falciparum DNA gyrase subunit A 0.0136 1 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.217 1
Schistosoma mansoni hypothetical protein 0.0039 0.2119 0.4274
Toxoplasma gondii DNA topoisomerase 2, putative 0.004 0.217 0.1278
Plasmodium vivax DNA gyrase subunit B, putative 0.0072 0.476 0.3308
Echinococcus granulosus jun protein 0.0091 0.6342 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.2089 0.3402
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2897 0.5845
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.004 0.217 0.3421
Brugia malayi hypothetical protein 0.0039 0.2119 0.3341
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0136 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2328 1
Leishmania major mitochondrial DNA topoisomerase II 0.004 0.217 1
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.476 0.4707
Giardia lamblia DNA topoisomerase II 0.0036 0.1892 0.5
Loa Loa (eye worm) hypothetical protein 0.0089 0.6139 1
Echinococcus multilocularis jun protein 0.0091 0.6342 1
Schistosoma mansoni jun-related protein 0.0074 0.4958 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0136 1 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0136 1 1
Brugia malayi bZIP transcription factor family protein 0.0091 0.6342 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0136 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.01 0.0164
Trypanosoma brucei DNA topoisomerase ii 0.004 0.217 1
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.2119 0.4274
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0091 0.6342 1
Entamoeba histolytica DNA topoisomerase II, putative 0.004 0.217 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.039 0.0635
Schistosoma mansoni hypothetical protein 0.0074 0.4958 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.2566 0.4046
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.2566 0.4046
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0136 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.004 0.217 0.3421
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.476 0.4707
Loa Loa (eye worm) hypothetical protein 0.0018 0.039 0.0635
Plasmodium falciparum DNA gyrase subunit B 0.0072 0.476 0.3308
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0091 0.6342 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.2566 0.4179
Brugia malayi DNA topoisomerase II, alpha isozyme 0.004 0.217 0.3421
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.2119 0.3341
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2328 1
Schistosoma mansoni DNA topoisomerase II 0.004 0.217 0.4377
Onchocerca volvulus 0.0072 0.4755 1

Activities

Activity type Activity value Assay description Source Reference
AUC/dose (ADMET) = 0.68 uM.hr Dose normalized AUC in C57BL/6 mouse at 1 mg/kg, iv and 2 mg/kg, po ChEMBL. 24900889
Fu (ADMET) > 25 % Unbound fraction in human plasma ChEMBL. 24900889
IC50 (binding) Inhibition of Staphylococcus aureus DNA gyrase ChEMBL. 24900889
MIC (functional) = 4 ug ml-1 Antibacterial activity against Escherichia coli ChEMBL. 24900889

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

No literature references available for this target.

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