Detailed information for compound 1567796

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.361 | Formula: C18H18F3N5O6
  • H donors: 0 H acceptors: 4 LogP: 2.93 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccc(cc1)OC(F)(F)F)O[C@@H]1COc2n(C1)cc(n2)[N+](=O)[O-]
  • InChi: 1S/C18H18F3N5O6/c19-18(20,21)32-13-3-1-12(2-4-13)23-5-7-24(8-6-23)17(27)31-14-9-25-10-15(26(28)29)22-16(25)30-11-14/h1-4,10,14H,5-9,11H2/t14-/m0/s1
  • InChiKey: KLZHZXNGDKJDJB-AWEZNQCLSA-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
Schistosoma mansoni smad1 5 8 and 0.001 0.0129 0.0188
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0015 0.0296 0.3033
Schistosoma mansoni tar DNA-binding protein 0.0075 0.2095 0.3546
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0012 0.0193 0.011
Toxoplasma gondii small ubiquitin family modifier, putative 0.0036 0.0932 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.1468 0.3545
Entamoeba histolytica ubiquitin like protein 0.0036 0.0932 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0591 0.0406
Loa Loa (eye worm) TAR-binding protein 0.0075 0.2095 0.5058
Loa Loa (eye worm) RecQ helicase 0.0028 0.0695 0.1677
Brugia malayi MH1 domain containing protein 0.001 0.0129 0.0316
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0337 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1468 0.2331
Schistosoma mansoni smad 0.001 0.0129 0.0188
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.1896
Plasmodium falciparum small ubiquitin-related modifier 0.0036 0.0932 0.0754
Trypanosoma cruzi small ubiquitin protein, putative 0.0036 0.0932 1
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0129 0.0313
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1468 0.2331
Brugia malayi Ubiquitin-like protein SMT3 0.0036 0.0932 0.2279
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0337 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0143 0.4142 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.1468 0.359
Echinococcus multilocularis ubiquitin 0.0013 0.0222 0.0161
Plasmodium vivax small ubiquitin-related modifier, putative 0.0036 0.0932 0.092
Loa Loa (eye worm) hypothetical protein 0.0006 0.002 0.0047
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0129 0.0188
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.0471
Brugia malayi hypothetical protein 0.0013 0.0222 0.0543
Trypanosoma brucei small ubiquitin-related modifier 0.0036 0.0932 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0129 0.0188
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.0471
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0012 0.0193 0.011
Trichomonas vaginalis DNA helicase recq, putative 0.0015 0.0296 0.1049
Loa Loa (eye worm) hypothetical protein 0.0013 0.0222 0.0536
Trypanosoma cruzi small ubiquitin protein, putative 0.0036 0.0932 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1468 0.2331
Echinococcus granulosus geminin 0.02 0.5873 1
Brugia malayi MH2 domain containing protein 0.001 0.0129 0.0316
Echinococcus multilocularis Small ubiquitin modifier 2 0.0036 0.0932 0.1397
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1468 0.2475
Brugia malayi MH2 domain containing protein 0.001 0.0129 0.0316
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0012 0.0193 0.011
Entamoeba histolytica recQ family helicase, putative 0.0015 0.0296 0.3085
Echinococcus granulosus bloom syndrome protein 0.0028 0.0695 0.0984
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.0411 0.4288
Brugia malayi RNA binding protein 0.0075 0.2095 0.5122
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0193 0.1896
Brugia malayi TAR-binding protein 0.0075 0.2095 0.5122
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.4091 0.9875
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1468 0.2331
Leishmania major small ubiquitin protein, putative 0.0036 0.0932 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0075 0.2095 0.5058
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0337 1 0.5
Giardia lamblia Sentrin 0.0036 0.0932 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0337 1 1
Echinococcus multilocularis geminin 0.02 0.5873 1
Schistosoma mansoni DNA helicase recq5 0.0012 0.0193 0.0296
Echinococcus granulosus ubiquitin 0.0013 0.0222 0.0161
Entamoeba histolytica hypothetical protein 0.0013 0.0222 0.2275
Brugia malayi Bloom's syndrome protein homolog 0.0028 0.0695 0.1698
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0012 0.0193 0.0465
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0129 0.0313
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0019 0.0418 0.0405
Echinococcus granulosus Small ubiquitin modifier 2 0.0036 0.0932 0.1397
Schistosoma mansoni tar DNA-binding protein 0.0075 0.2095 0.3546
Brugia malayi MH2 domain containing protein 0.0141 0.4091 1
Loa Loa (eye worm) SMO-1 protein 0.0036 0.0932 0.225
Schistosoma mansoni smad1 5 8 and 0.001 0.0129 0.0188
Loa Loa (eye worm) RNA binding protein 0.0075 0.2095 0.5058
Trichomonas vaginalis DNA helicase recq1, putative 0.0028 0.0695 0.6655
Trichomonas vaginalis DNA helicase recq, putative 0.0028 0.0695 0.6655
Schistosoma mansoni hypothetical protein 0.02 0.5873 1
Schistosoma mansoni DNA helicase recq1 0.0012 0.0193 0.0296
Brugia malayi Smad1 0.001 0.0129 0.0316
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0932 1
Schistosoma mansoni Smad4 0.001 0.0129 0.0188
Schistosoma mansoni blooms syndrome DNA helicase 0.0022 0.0515 0.0846
Treponema pallidum hypothetical protein 0.0337 1 1
Schistosoma mansoni tar DNA-binding protein 0.0075 0.2095 0.3546
Loa Loa (eye worm) transcription factor SMAD2 0.0141 0.4091 0.9875
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1468 0.2475
Schistosoma mansoni hypothetical protein 0.02 0.5873 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0193 0.0465
Schistosoma mansoni tar DNA-binding protein 0.0075 0.2095 0.3546
Brugia malayi RNA recognition motif domain containing protein 0.0075 0.2095 0.5122
Echinococcus multilocularis bloom syndrome protein 0.0028 0.0695 0.0984
Echinococcus granulosus tar DNA binding protein 0.0075 0.2095 0.3423
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0012 0.0193 0.011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1468 0.2475
Loa Loa (eye worm) Smad1 0.001 0.0129 0.0313
Schistosoma mansoni tar DNA-binding protein 0.0075 0.2095 0.3546
Echinococcus multilocularis tar DNA binding protein 0.0075 0.2095 0.3423
Brugia malayi MH1 domain containing protein 0.001 0.0129 0.0316
Onchocerca volvulus 0.0013 0.0222 0.5
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0036 0.0932 0.1559
Entamoeba histolytica recQ family DNA helicase 0.0006 0.002 0.0074

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 53.4 ug.hr/ml AUC (0 to infinity) in CD-1 mouse plasma at 40 mg/kg, po ChEMBL. 22148391
AUC (ADMET) = 169 ug.hr/ml AUC (0 to infinity) in CD-1 mouse lung at 40 mg/kg, po ChEMBL. 22148391
Cmax (ADMET) = 2.5 ug ml-1 Cmax in CD-1 mouse plasma at 40 mg/kg, po ChEMBL. 22148391
Cmax (ADMET) = 11.7 ug ml-1 Cmax in CD-1 mouse lung at 40 mg/kg, po ChEMBL. 22148391
FC (functional) = 0.92 Antimicrobial activity against Mycobacterium tuberculosis infected in chronic BALB/c mouse infection model assessed as fold reduction in lung CFU at 30 mg/kg, po administered daily 5 days a week for 8 weeks starting 50 days post-infection ChEMBL. 22148391
FC (functional) = 5.2 Antimicrobial activity against Mycobacterium tuberculosis infected in BALB/c mouse assessed as fold reduction in lung CFU at 100 mg/kg, po administered 11 days after post infection qd for 5 days per week for 3 weeks relative to PA-824 ChEMBL. 22148391
IC50 (binding) > 30 uM Inhibition of human Erg expressed in HEK293 cells by FAST patch clamp analysis ChEMBL. 22148391
MIC (functional) = 0.033 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 harboring pFCA-lux AB gene measured under aerobic condition after 8 days by luminescence analysis ChEMBL. 22148391
MIC (functional) = 1.1 uM Antimicrobial activity against Mycobacterium tuberculosis H37Rv ATCC 27294 harboring pFCA-lux AB gene measured under anaerobic condition after 11 days by luminescence analysis ChEMBL. 22148391
PPB (ADMET) = 91 % Plasma protein binding in human at 10 uM ChEMBL. 22148391
Stability (ADMET) = 85 % Metabolic stability of the compound in CD-1 mouse liver microsomes assessed as compound remaining after 1 hr ChEMBL. 22148391
T1/2 (ADMET) = 10.5 hr Half life in CD-1 mouse lung at 40 mg/kg, po ChEMBL. 22148391
T1/2 (ADMET) = 10.5 hr Half life in CD-1 mouse plasma at 40 mg/kg, po ChEMBL. 22148391

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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