Detailed information for compound 516420

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.431 | Formula: C21H24FN3O4
  • H donors: 2 H acceptors: 3 LogP: 0.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(ccc2c1n(cc(c2=O)C(=O)O)C1C[C@@H]1F)N1CC[C@@H](C1)C1(N)CC1
  • InChi: 1S/C21H24FN3O4/c1-29-19-15(24-7-4-11(9-24)21(23)5-6-21)3-2-12-17(19)25(16-8-14(16)22)10-13(18(12)26)20(27)28/h2-3,10-11,14,16H,4-9,23H2,1H3,(H,27,28)/t11-,14+,16?/m1/s1
  • InChiKey: ZLICIITZJTYKAQ-URONZZCZSA-N  


Substructure search Similarity search

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
Echinococcus granulosus dihydrofolate reductase 0.0053 0.1743 0.147
Brugia malayi hypothetical protein 0.0062 0.2304 0.2449
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.2932 0.2243
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Onchocerca volvulus 0.013 0.6633 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0183 1 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0136 0.7045 0.6752
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0136 0.7045 0.7045
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Mycobacterium ulcerans DNA gyrase subunit A 0.0136 0.7045 1
Brugia malayi dihydrofolate reductase family protein 0.0053 0.1743 0.147
Trypanosoma brucei DNA topoisomerase ii 0.004 0.09 0.0518
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.6633 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.09 0.0518
Loa Loa (eye worm) thymidylate synthase 0.013 0.6633 1
Echinococcus multilocularis thymidylate synthase 0.013 0.6633 1
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.2304 1
Chlamydia trachomatis DNA gyrase subunit A 0.0136 0.7045 1
Schistosoma mansoni dihydrofolate reductase 0.0053 0.1743 0.147
Echinococcus multilocularis dihydrofolate reductase 0.0053 0.1743 0.147
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0136 0.7045 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.004 0.09 0.09
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0136 0.7045 1
Entamoeba histolytica DNA topoisomerase II, putative 0.004 0.09 0.5
Plasmodium falciparum DNA gyrase subunit A 0.0136 0.7045 0.6752
Plasmodium falciparum DNA gyrase subunit B 0.0072 0.2932 0.2233
Giardia lamblia DNA topoisomerase II 0.0036 0.0682 0.5
Mycobacterium ulcerans thymidylate synthase 0.013 0.6633 0.9224
Brugia malayi Dihydrofolate reductase 0.0053 0.1743 0.147
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0065 0.2508 0.1565
Chlamydia trachomatis DNA gyrase subunit B 0.0072 0.2932 0.2243
Echinococcus granulosus thymidylate synthase 0.013 0.6633 1
Leishmania major mitochondrial DNA topoisomerase II 0.004 0.09 0.0518
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Mycobacterium ulcerans DNA gyrase subunit B 0.0072 0.2932 0.2243
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.2304 0.1981
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.6633 0.9224
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0072 0.2932 0.2243
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.6633 1
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.2304 0.1058
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0183 1 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0072 0.2932 0.2233
Loa Loa (eye worm) dihydrofolate reductase 0.0053 0.1743 0.147
Brugia malayi thymidylate synthase 0.013 0.6633 1
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0136 0.7045 1
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.004 0.09 0.0518

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = -32.8 Effect on renal function in human assessed as creatinine clearance in 24 hrs urine sample at 800 mg, iv after 4 days relative to baseline ChEMBL. 17371829
Activity (functional) = -3.4 Effect on renal function in human assessed as creatinine clearance in 24 hrs urine sample at 800 mg, iv after 11 days relative to baseline ChEMBL. 17371829
Activity (functional) = -2.06 Effect on renal function in human assessed as blood urea nitrogen concentration at 800 mg, iv after 11 days relative to baseline ChEMBL. 17371829
Activity (functional) = 0.09 Effect on renal function in human assessed as serum creatinine concentration at 800 mg, iv after 11 days relative to baseline ChEMBL. 17371829
Activity (functional) = 0.3 Effect on renal function in human assessed as serum creatinine concentration at 800 mg, iv after 4 days relative to baseline ChEMBL. 17371829
Activity (functional) = 0.69 Effect on renal function in human assessed as blood urea nitrogen concentration at 800 mg, iv after 4 days relative to baseline ChEMBL. 17371829
Activity (functional) = -2.44 ml/min Effect on glomerular filtration rate in human assessed as iohexol clearance rate in plasma per 1.73 m2 at 800 mg, iv after 11 days relative to baseline ChEMBL. 17371829
Activity (functional) = 1.12 ml/min Effect on glomerular filtration rate in human assessed as iohexol clearance rate in plasma per 1.73 m2 at 800 mg, iv after 4 days relative to baseline ChEMBL. 17371829
Activity (functional) = 94.3 ml/min Effect on glomerular filtration rate in human assessed as creatinine clearance rate in plasma per 1.73 m2 at 800 mg, iv after 11 days relative to baseline ChEMBL. 17371829
Activity (functional) = 95.52 ml/min Effect on glomerular filtration rate in human assessed as creatinine clearance rate in plasma per 1.73 m2 at 800 mg, iv after 4 days relative to baseline ChEMBL. 17371829
CL (ADMET) = 2.6 L/hr Renal clearance in human urine after 4 days ChEMBL. 17371829
CL (ADMET) = 9.97 L/hr Clearance in human urine after 4 days ChEMBL. 17371829
Cmax (ADMET) = 8.21 ug ml-1 Cmax at steady state in human after 1 day ChEMBL. 17371829
Cmax (ADMET) = 8.85 ug ml-1 Cmax at steady state in human after 4 days ChEMBL. 17371829
PPB (ADMET) = 65 % Protein binding in human plasma ChEMBL. 17371829
Tmax (ADMET) = 1.25 hr Tmax in human plasma ChEMBL. 17371829

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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