Detailed information for compound 1782521

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.707 | Formula: C14H13ClF3NO
  • H donors: 1 H acceptors: 0 LogP: 4.39 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1ccc(cc1)c1cccc(c1)OC(F)(F)F.Cl
  • InChi: 1S/C14H12F3NO.ClH/c15-14(16,17)19-13-3-1-2-12(8-13)11-6-4-10(9-18)5-7-11;/h1-8H,9,18H2;1H
  • InChiKey: SCAHCAXCDDOOGS-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
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.119 0.0823 0.0664
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.215 0.4207 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1113 0.055 0.055
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1113 0.055 0.055
Loa Loa (eye worm) hypothetical protein 0.2728 0.6246 0.7366
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1036 0.028 0.0082
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.1783 0.2915 0.2279
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.1783 0.2915 0.2915
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.119 0.0823 0.0353
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1036 0.028 0.0082
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Loa Loa (eye worm) hypothetical protein 0.255 0.5619 0.6555
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.1692 0.2591 0.4965
Trichomonas vaginalis conserved hypothetical protein 0.215 0.4207 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis conserved hypothetical protein 0.1114 0.0554 0.0775
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.1783 0.2915 0.2915
Loa Loa (eye worm) hypothetical protein 0.2279 0.4661 0.5316
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Loa Loa (eye worm) hypothetical protein 0.3306 0.8283 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1692 0.2591 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis conserved hypothetical protein 0.1114 0.0554 0.0775
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.1113 0.055 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.215 0.4207 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1242 0.1008 0.1921
Trichomonas vaginalis conserved hypothetical protein 0.1114 0.0554 0.0775
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.215 0.4207 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1113 0.055 0.9927
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0957 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1242 0.1008 0.1921
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.3058 0.7408 0.7408
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1123 0.0587 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.3793 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.3306 0.8283 0.8129
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1692 0.2591 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1692 0.2591 0.5919
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1113 0.055 0.055
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.1783 0.2915 0.5752
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1692 0.2591 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.1692 0.2591 0.2591
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.1692 0.2591 0.2591
Loa Loa (eye worm) hypothetical protein 0.119 0.0823 0.0353
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1692 0.2591 1
Loa Loa (eye worm) hypothetical protein 0.3215 0.7963 0.9586
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.3793 1 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.2279 0.4661 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.1027 0.0247 0.0955
Toxoplasma gondii hypothetical protein 0.1114 0.0554 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1113 0.055 0.055
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.3058 0.7408 0.7408
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1123 0.0587 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1692 0.2591 0.5919
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.2279 0.4661 0.4182
Trypanosoma brucei cAMP-specific phosphodiesterase 0.1692 0.2591 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1242 0.1008 0.1921
Loa Loa (eye worm) PDE1B protein 0.1783 0.2915 0.3058
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1692 0.2591 0.5919

Activities

Activity type Activity value Assay description Source Reference
TD50 (ADMET) = 81 mg kg-1 Toxicity in ip dosed albino CF1 mouse after 6 hrs by rotorod test ChEMBL. 23772678

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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