Detailed information for compound 323271

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.406 | Formula: C16H19N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.57 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)c1s/c(=N\C2CCCCC2)/n(n1)C
  • InChi: 1S/C16H19N3O2S/c1-19-16(17-13-5-3-2-4-6-13)22-14(18-19)11-7-9-12(10-8-11)15(20)21/h7-10,13H,2-6H2,1H3,(H,20,21)/b17-16-
  • InChiKey: MLQLLPVQUQSOGV-MSUUIHNZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 7A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic Get druggable targets OG5_133100 All targets in OG5_133100
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic Get druggable targets OG5_133100 All targets in OG5_133100
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
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0157 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0403 0.7904 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0403 0.7904 0.7904
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0403 0.7904 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0157 0 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0403 0.7904 1
Chlamydia trachomatis malate dehydrogenase 0.0157 0 0.5
Trypanosoma brucei glycosomal malate dehydrogenase 0.0157 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Echinococcus granulosus L lactate dehydrogenase 0.0246 0.2878 0.2878
Trypanosoma cruzi malate dehydrogenase, putative 0.0157 0 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0403 0.7904 0.7904
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0157 0 0.5
Brugia malayi lactate dehydrogenase. 0.0403 0.7904 1
Giardia lamblia Malate dehydrogenase 0.0157 0 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0157 0 0.5
Trypanosoma cruzi malate dehydrogenase, putative 0.0157 0 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0403 0.7904 1
Echinococcus granulosus lactate dehydrogenase protein 0.0403 0.7904 0.7904
Plasmodium vivax lactate dehydrogenase 0.0403 0.7904 1
Echinococcus multilocularis lactate dehydrogenase a 0.0403 0.7904 0.7904
Schistosoma mansoni malate dehydrogenase 0.0403 0.7904 1
Schistosoma mansoni L-lactate dehydrogenase 0.0403 0.7904 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0157 0 0.5
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0468 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0157 0 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0157 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Echinococcus multilocularis lactate dehydrogenase protein 0.0403 0.7904 0.7904
Echinococcus multilocularis lactate dehydrogenase a 0.0403 0.7904 0.7904
Trypanosoma brucei cytosolic malate dehydrogenase 0.0157 0 0.5
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0157 0 0.5
Leishmania major malate dehydrogenase, putative 0.0403 0.7904 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trypanosoma brucei malate dehydrogenase-related 0.0157 0 0.5
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0157 0 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0403 0.7904 0.7904
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0403 0.7904 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0157 0 0.5
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0157 0 0.5
Plasmodium falciparum malate dehydrogenase 0.0403 0.7904 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Echinococcus multilocularis lactate dehydrogenase a 0.0403 0.7904 0.7904
Echinococcus multilocularis L lactate dehydrogenase 0.0246 0.2878 0.2878
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0157 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0157 0 0.5
Toxoplasma gondii lactate dehydrogenase LDH1 0.0403 0.7904 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0157 0 0.5
Toxoplasma gondii malate dehydrogenase MDH 0.0403 0.7904 0.5
Toxoplasma gondii lactate dehydrogenase LDH2 0.0403 0.7904 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0403 0.7904 0.7904

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.55 uM Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 0.55 uM Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 32.25 uM Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 32.25 uM Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874

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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