Detailed information for compound 185096

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 293.32 | Formula: C17H15N3O2
  • H donors: 0 H acceptors: 2 LogP: 2.2 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2CCN3c2c(n1)C(=NCC3=O)c1ccccc1
  • InChi: 1S/C17H15N3O2/c1-22-13-9-12-7-8-20-14(21)10-18-15(16(19-13)17(12)20)11-5-3-2-4-6-11/h2-6,9H,7-8,10H2,1H3
  • InChiKey: PUBPQEOPYAXHPC-UHFFFAOYSA-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
Plasmodium falciparum phd finger protein, putative 0.0099 0.1645 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0765 0.0849
Loa Loa (eye worm) jmjC domain-containing protein 0.0066 0.0743 0.1627
Echinococcus multilocularis PHD finger protein rhinoceros 0.0099 0.1645 0.1645
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0765 0.4651
Plasmodium vivax hypothetical protein, conserved 0.0099 0.1645 1
Echinococcus multilocularis enhancer of polycomb 0.006 0.0571 0.0571
Echinococcus multilocularis enhancer of polycomb 0.006 0.0571 0.0571
Toxoplasma gondii PHD-finger domain-containing protein 0.0099 0.1645 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0066 0.0743 0.0743
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0765 1
Schistosoma mansoni enhancer of polycomb 0.006 0.0571 0.0634
Schistosoma mansoni hypothetical protein 0.0099 0.1645 0.1825
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0765 0.0849
Giardia lamblia PHD finger protein 15 0.0099 0.1645 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.004 0 0.5
Echinococcus granulosus PHD finger protein rhinoceros 0.0099 0.1645 0.1645
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0765 0.0765
Schistosoma mansoni enhancer of polycomb 0.006 0.0571 0.0634
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0765 1
Schistosoma mansoni enhancer of polycomb 0.006 0.0571 0.0634
Loa Loa (eye worm) hypothetical protein 0.0203 0.4566 1
Mycobacterium leprae Probable lipase LipE 0.004 0 0.5
Echinococcus granulosus enhancer of polycomb 0.006 0.0571 0.0571
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0362 0.9011 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.0765 0.1274
Echinococcus granulosus enhancer of polycomb 0.006 0.0571 0.0571
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0765 0.0765
Trypanosoma cruzi hypothetical protein, conserved 0.004 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.004 0 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.0765 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.0765 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0066 0.0743 0.0743
Echinococcus multilocularis peregrin 0.0398 1 1
Schistosoma mansoni enhancer of polycomb 0.006 0.0571 0.0634
Loa Loa (eye worm) hypothetical protein 0.0099 0.1645 0.3602
Brugia malayi Bromodomain containing protein 0.0372 0.9279 1
Trichomonas vaginalis conserved hypothetical protein 0.0203 0.4566 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.6006 1
Brugia malayi PHD-finger family protein 0.0099 0.1645 0.1772
Brugia malayi jmjC domain containing protein 0.0066 0.0743 0.0801
Trypanosoma brucei hypothetical protein, conserved 0.004 0 0.5
Toxoplasma gondii PHD-finger domain-containing protein 0.0099 0.1645 1
Loa Loa (eye worm) PHD-finger family protein 0.0099 0.1645 0.3602
Onchocerca volvulus Alhambra homolog 0.0099 0.1645 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 23 uM Inhibition of phosphodiesterase 4 ChEMBL. 15149695
IC50 (binding) = 23 uM Inhibition of phosphodiesterase 4 ChEMBL. 15149695
IC50 (binding) = 91 uM Inhibition of Phosphodiesterase 5 ChEMBL. 15149695
IC50 (binding) = 91 uM Inhibition of Phosphodiesterase 5 ChEMBL. 15149695
IC50 (binding) > 100 uM Inhibition of Phosphodiesterase 1 ChEMBL. 15149695
IC50 (binding) > 100 uM Inhibition of phosphodiesterase 3 ChEMBL. 15149695
IC50 (binding) > 100 uM Inhibition of Phosphodiesterase 1 ChEMBL. 15149695
IC50 (binding) > 100 uM Inhibition of phosphodiesterase 3 ChEMBL. 15149695

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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