Detailed information for compound 1991821

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.954 | Formula: C23H28ClN5O2
  • H donors: 3 H acceptors: 4 LogP: 3.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CC1(CCOCC1)CNc1cccc(n1)c1cc(ncc1Cl)N[C@@H]1CC[C@H](CC1)O
  • InChi: 1S/C23H28ClN5O2/c24-19-13-26-22(28-16-4-6-17(30)7-5-16)12-18(19)20-2-1-3-21(29-20)27-15-23(14-25)8-10-31-11-9-23/h1-3,12-13,16-17,30H,4-11,15H2,(H,26,28)(H,27,29)/t16-,17-
  • InChiKey: QIBIYLXCABNMFT-QAQDUYKDSA-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 cyclin T1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131337 All targets in OG5_131337
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
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative 0.0335 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.024 0.5669 0.5
Plasmodium vivax hypothetical protein, conserved 0.0115 0 0.5
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0115 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.024 0.5669 1
Trichomonas vaginalis conserved hypothetical protein 0.0195 0.3657 0.3657
Toxoplasma gondii hypothetical protein 0.0195 0.3657 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Mycobacterium ulcerans putative regulatory protein 0.0115 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Schistosoma mansoni retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase 0.0335 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis conserved hypothetical protein 0.0195 0.3657 0.3657
Trichomonas vaginalis conserved hypothetical protein 0.024 0.5669 0.5669
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0159 0.2012 0.2012
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Loa Loa (eye worm) hypothetical protein 0.0159 0.2012 0.2012
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.024 0.5669 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0125 0.0454 0.0454
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.024 0.5669 0.4578
Mycobacterium leprae conserved hypothetical protein 0.0115 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Loa Loa (eye worm) hypothetical protein 0.0308 0.8778 0.8778
Loa Loa (eye worm) hypothetical protein 0.0335 1 1
Plasmodium falciparum GAF domain-related protein, putative 0.0115 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.024 0.5669 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0159 0.2012 0.2012
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.024 0.5669 1
Mycobacterium ulcerans putative regulatory protein 0.0115 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0125 0.0454 0.0454
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0115 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis conserved hypothetical protein 0.0195 0.3657 0.3657
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.024 0.5669 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0115 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.024 0.5669 0.5669
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0159 0.2012 0.2012
Trypanosoma brucei cAMP-specific phosphodiesterase 0.024 0.5669 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.00024 nM BindingDB_Patents: IMAP Assay. Cdk9/cyclinT1 is purchased from Millipore, cat #14-685. The final total protein concentration in the assay 4 nM. The 5TAMRA-cdk7tide peptide substrate, 5TAMRA-YSPTSPSYSPTSPSYSTPSPS--COOH, is purchased from Molecular Devices, cat#R7352. The final concentration of peptide substrate is 100 nM. The ATP substrate (Adenosine-5'-triphosphate) is purchased from Roche Diagnostics, cat#1140965. The final concentration of ATP substrate is 6 uM. IMAP (Immobilized Metal Assay for Phosphochemicals) Progressive Binding reagent is purchased from Molecular Devices, cat#R8139. Fluorescence polarization (FP) is used for detection. The 5TAMRA-cdk7tide peptide is phosphorylated by Cdk9/cyclinT1 kinase using the ATP substrate. The Phospho-5TAMRA-cdk7tide peptide substrate is bound to the IMAP Progressive Binding Reagent. ChEMBL. No reference

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

No literature references available for this target.

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