Detailed information for compound 77173

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.712 | Formula: C12H15ClN2O4
  • H donors: 3 H acceptors: 4 LogP: -0.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1[C@@H](C[C@@H]1CO)n1cc(/C=C/Cl)c(=O)[nH]c1=O
  • InChi: 1S/C12H15ClN2O4/c13-2-1-7-4-15(12(19)14-11(7)18)10-3-8(5-16)9(10)6-17/h1-2,4,8-10,16-17H,3,5-6H2,(H,14,18,19)/b2-1+/t8-,9?,10-/m1/s1
  • InChiKey: LOCKBQBUZNXDFM-OMDSGUDOSA-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
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.1474 0.2529
Loa Loa (eye worm) hypothetical protein 0.0042 0.0811 0.1433
Loa Loa (eye worm) hypothetical protein 0.0038 0.0628 0.0518
Brugia malayi Bromodomain containing protein 0.0074 0.2082 0.8191
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0085 0.2521 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB3 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0045 0.0899 0.0096
Trypanosoma cruzi GMP reductase 0.0085 0.2521 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0811 0.5
Brugia malayi Bromodomain containing protein 0.0038 0.0625 0.2189
Brugia malayi GMP reductase 0.0035 0.0525 0.1775
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0811 0.1391
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0811 0.0464
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0811 0.1433
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0085 0.2521 1
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0811 0.0464
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0531 0.0911
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.008 0.2318 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.0085 0.2521 1
Mycobacterium leprae Probable lipase LipE 0.0042 0.0811 0.0464
Leishmania major guanosine monophosphate reductase 0.0085 0.2521 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0811 0.1391
Onchocerca volvulus 0.0042 0.0811 1
Trichomonas vaginalis esterase, putative 0.0042 0.0811 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0085 0.2521 1
Trypanosoma brucei GMP reductase 0.0085 0.2521 1
Onchocerca volvulus 0.0042 0.0811 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0045 0.0899 0.0954
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0085 0.2521 0.1861
Brugia malayi beta-lactamase family protein 0.0042 0.0811 0.2954
Loa Loa (eye worm) hypothetical protein 0.0042 0.0811 0.1433
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0531 0.0911
Loa Loa (eye worm) hypothetical protein 0.004 0.0722 0.0989
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.1474 0.2529
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0085 0.2521 0.4324
Loa Loa (eye worm) hypothetical protein 0.0042 0.0811 0.1433
Brugia malayi beta-lactamase 0.0042 0.0811 0.2954
Loa Loa (eye worm) hypothetical protein 0.0042 0.0798 0.1368
Mycobacterium ulcerans lipase LipD 0.0042 0.0811 0.0464
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0811 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0085 0.2521 1
Trypanosoma cruzi GMP reductase 0.0085 0.2521 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0811 0.1433
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0811 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.583 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0811 0.5
Echinococcus multilocularis geminin 0.0167 0.583 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0085 0.2521 0.4324
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.008 0.2318 0.8869
Echinococcus granulosus geminin 0.0167 0.583 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0085 0.2521 1
Schistosoma mansoni hypothetical protein 0.0167 0.583 1
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.0085 0.2521 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0811 0.1391
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.008 0.2318 0.5
Mycobacterium ulcerans beta-lactamase 0.0042 0.0811 0.0464
Onchocerca volvulus 0.0042 0.0811 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0085 0.2521 1
Toxoplasma gondii IMP dehydrogenas 0.0085 0.2521 1
Mycobacterium ulcerans hypothetical protein 0.0042 0.0811 0.0464
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0811 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0035 0.0525 0.1775
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0811 0.0464
Loa Loa (eye worm) beta-lactamase 0.0042 0.0811 0.1433
Leishmania major inosine-5-monophosphate dehydrogenase 0.0085 0.2521 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0035 0.0525 0.1775
Loa Loa (eye worm) hypothetical protein 0.0042 0.0811 0.1433
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0811 0.1391
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0085 0.2521 1
Brugia malayi beta-lactamase family protein 0.0042 0.0811 0.2954
Schistosoma mansoni bromodomain containing protein 0.0062 0.1617 0.2773
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0811 0.2954
Loa Loa (eye worm) hypothetical protein 0.007 0.1912 0.695
Loa Loa (eye worm) hypothetical protein 0.0042 0.0811 0.1433
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0085 0.2521 0.4324

Activities

Activity type Activity value Assay description Source Reference
ID50 (functional) = 0.05 uM Anti viral activity of the compound against VZV(Ito strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) = 0.05 uM Anti viral activity of the compound against VZV(Ito strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) = 0.4 uM Anti viral activity of the compound against VZV(Ellen strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) = 0.4 uM Anti viral activity of the compound against VZV(Ellen strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) = 1.1 uM Anti viral activity of the compound against VZV(9021 strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) = 1.1 uM Anti viral activity of the compound against VZV(9021 strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) = 3.5 uM Anti viral activity of the compound against HSV-1(Schooler) in WI-38 cell monolayers ChEMBL. 1316966
ID50 (functional) = 3.5 uM Anti viral activity of the compound against HSV-1(Schooler) in WI-38 cell monolayers ChEMBL. 1316966
ID50 (functional) > 220 uM Anti viral activity of the compound against VZV(Kanno-Kohmura(TK-) strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) > 220 uM Anti viral activity of the compound against VZV(Kanno-Kohmura(TK-) strain) in WI-38 cell monolayers. ChEMBL. 1316966
ID50 (functional) > 280 uM Anti viral activity of the compound against HSV-2(186) in WI-38 cell monolayers ChEMBL. 1316966
ID50 (functional) > 280 uM Anti viral activity of the compound against HSV-2(186) in WI-38 cell monolayers ChEMBL. 1316966
ID50 (functional) = 350 uM Anti viral activity of the compound against HCMV(AD169) in WI-38 cell monolayers ChEMBL. 1316966
ID50 (functional) = 350 uM Anti viral activity of the compound against HCMV(AD169) in WI-38 cell monolayers ChEMBL. 1316966
ID50 (functional) > 400 uM Growth inhibitory activity of the compound against WI-38 cells ChEMBL. 1316966
ID50 (functional) > 400 uM Growth inhibitory activity of the compound against WI-38 cells ChEMBL. 1316966
Kinase activity (binding) = 333 pM min-1*ml-1 Kinase activity of the compound against purified VZV Thymidine kinase(conversion of the nucleoside analogue to its monophosphate by VZV -TK ) ChEMBL. 1316966
Kinase activity (binding) = 333 pM min-1*ml-1 Kinase activity of the compound against purified VZV Thymidine kinase(conversion of the nucleoside analogue to its monophosphate by VZV -TK ) ChEMBL. 1316966
Therapeutic index (functional) > 2 Therapeutic index of compound maesured as ratio of ID50 for WI-38 cell growth inhibition / ID50 anti-VZV(strain Ellen) ChEMBL. 1316966

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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