Detailed information for compound 442665

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 373.772 | Formula: C12H12ClN5O5S
  • H donors: 0 H acceptors: 4 LogP: 1.72 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ncc(s1)CN1CCN(/C/1=N/[N+](=O)[O-])Cc1oc(=O)oc1C
  • InChi: 1S/C12H12ClN5O5S/c1-7-9(23-12(19)22-7)6-17-3-2-16(11(17)15-18(20)21)5-8-4-14-10(13)24-8/h4H,2-3,5-6H2,1H3/b15-11+
  • InChiKey: PMYUAWAWWFVXNX-RVDMUPIBSA-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 phosphoenolpyruvate carboxykinase [GTP] 0.1006 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1006 1 1
Mycobacterium ulcerans phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1006 1 1
Echinococcus granulosus phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0826 0.7201 0.6113
Mycobacterium tuberculosis Probable iron-regulated phosphoenolpyruvate carboxykinase [GTP] PckA (phosphoenolpyruvate carboxylase) (PEPCK)(pep carboxykinase 0.1006 1 0.5
Giardia lamblia Phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase cytosolic family member 0.1006 1 0.5
Onchocerca volvulus 0.0826 0.7201 0.5
Echinococcus multilocularis phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Loa Loa (eye worm) phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.0826 0.7201 0.6113
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1006 1 1
Chlamydia trachomatis phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Treponema pallidum phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1006 1 1
Trichomonas vaginalis phosphoenolpyruvate carboxykinase, putative 0.1006 1 1
Schistosoma mansoni phosphoenolpyruvate carboxykinase 0.1006 1 0.5
Mycobacterium leprae PROBABLE IRON-REGULATED PHOSPHOENOLPYRUVATE CARBOXYKINASE [GTP] PCKA (PHOSPHOENOLPYRUVATE CARBOXYLASE) (PEPCK)(PEP CARBOXYKINASE 0.1006 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1006 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) 0 Activity at nAch receptor in american cockroach neurons assessed as induction of inward current at 10 uM by whole-cell patch clamp method ChEMBL. 17583505
MLD (functional) = 6.4 10^-8mol Insecticidal activity against american cockroach after 24 hrs ChEMBL. 17583505
t1/2 = 630 min Chemical stability assessed as half life of hydrolysis of the compound in physiological solution at pH 7.6 ChEMBL. 17583505
t1/2 = 635 min Chemical stability assessed as half life of hydrolysis of the compound in alkaline buffer at pH 8.3 ChEMBL. 17583505
t1/2 > 2880 min Chemical stability assessed as half life of hydrolysis of the compound in acidic buffer at pH 5.4 ChEMBL. 17583505

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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