Detailed information for compound 323168

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.447 | Formula: C17H22N4O2S
  • H donors: 1 H acceptors: 1 LogP: 2.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1C(=O)N)c1nn(/c(=N/C2CCCCC2)/s1)C
  • InChi: 1S/C17H22N4O2S/c1-21-17(19-12-6-4-3-5-7-12)24-16(20-21)11-8-9-13(15(18)22)14(10-11)23-2/h8-10,12H,3-7H2,1-2H3,(H2,18,22)/b19-17-
  • InChiKey: AUHBJNGBLVOSHF-ZPHPHTNESA-N  

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
Plasmodium falciparum protoporphyrinogen oxidase 0.0061 0.028 0.5
Brugia malayi ecdysteroid receptor 0.036 0.3861 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0061 0.028 0.5
Brugia malayi hypothetical protein 0.0061 0.028 0.0726
Loa Loa (eye worm) hypothetical protein 0.0061 0.028 0.0726
Chlamydia trachomatis protoporphyrinogen oxidase 0.0061 0.028 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0061 0.028 0.0543
Onchocerca volvulus Bile acid receptor homolog 0.036 0.3861 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.028 0.0726
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0468 0.5165 1
Schistosoma mansoni amine oxidase 0.0061 0.028 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.028 0.0726
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.081 0.9264 1
Loa Loa (eye worm) hypothetical protein 0.0061 0.028 0.0726
Brugia malayi SWIRM domain containing protein 0.0061 0.028 0.0726
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0061 0.028 0.5
Plasmodium vivax hypothetical protein, conserved 0.0061 0.028 0.5
Echinococcus multilocularis 0.0061 0.028 0.0543
Brugia malayi amine oxidase, flavin-containing family protein 0.0061 0.028 0.0726
Plasmodium vivax hypothetical protein, conserved 0.0061 0.028 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0061 0.028 0.5
Loa Loa (eye worm) hypothetical protein 0.036 0.3861 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0061 0.028 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0061 0.028 0.0543
Loa Loa (eye worm) hypothetical protein 0.0061 0.028 0.0726
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0061 0.028 1
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0061 0.028 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0061 0.028 0.0543
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0061 0.028 0.5
Loa Loa (eye worm) hypothetical protein 0.0061 0.028 0.0726
Schistosoma mansoni amine oxidase 0.0061 0.028 1
Leishmania major UDP-galactopyranose mutase 0.0061 0.028 0.5
Onchocerca volvulus 0.0061 0.028 0.0726
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0061 0.028 0.5
Echinococcus multilocularis protoporphyrinogen oxidase 0.0061 0.028 0.0543
Toxoplasma gondii histone lysine-specific demethylase 0.0061 0.028 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0468 0.5165 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0061 0.028 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0061 0.028 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0871 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.47 uM Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) = 0.47 uM Inhibition of human Phosphodiesterase 7A1 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) > 101 uM Inhibition of human Phosphodiesterase 4D3 expressed in baculovirus infected Sf9 cells ChEMBL. 15324874
IC50 (binding) > 101 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.