Detailed information for compound 1634397

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.624 | Formula: C25H31N7O2S
  • H donors: 2 H acceptors: 2 LogP: 1.19 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNC(=O)c1cc2n[nH]c(=O)n2c2c1ccc(c2)c1csc(c1)CN1CCN(CC1)C)C
  • InChi: 1S/C25H31N7O2S/c1-29(2)7-6-26-24(33)21-14-23-27-28-25(34)32(23)22-13-17(4-5-20(21)22)18-12-19(35-16-18)15-31-10-8-30(3)9-11-31/h4-5,12-14,16H,6-11,15H2,1-3H3,(H,26,33)(H,28,34)
  • InChiKey: FRVQLJMGNAVROK-UHFFFAOYSA-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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
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
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0835 0.0728 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0835 0.0728 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0835 0.0728 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0835 0.0728 0.0728
Trichomonas vaginalis conserved hypothetical protein 0.0835 0.0728 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0835 0.0728 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Trypanosoma cruzi hypothetical protein, conserved 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0835 0.0728 1
Loa Loa (eye worm) PDE1B protein 0.0835 0.0728 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.8888 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0835 0.0728 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0835 0.0728 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0835 0.0728 0.5
Leishmania major hypothetical protein, conserved 0.0835 0.0728 0.5
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0835 0.0728 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0835 0.0728 1
Trypanosoma brucei hypothetical protein, conserved 0.0835 0.0728 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Loa Loa (eye worm) hypothetical protein 0.0835 0.0728 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Giardia lamblia Hypothetical protein 0.0835 0.0728 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0835 0.0728 0.0728
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0835 0.0728 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0835 0.0728 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.8888 1 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0835 0.0728 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.8888 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0835 0.0728 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Leishmania major hypothetical protein, conserved 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0835 0.0728 0.5
Loa Loa (eye worm) hypothetical protein 0.0835 0.0728 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.8888 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0835 0.0728 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0835 0.0728 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0835 0.0728 0.5
Loa Loa (eye worm) hypothetical protein 0.0835 0.0728 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Giardia lamblia hypothetical protein 0.0835 0.0728 0.5
Loa Loa (eye worm) hypothetical protein 0.0835 0.0728 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0835 0.0728 0.0728
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0835 0.0728 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0835 0.0728 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0835 0.0728 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0835 0.0728 0.5
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0835 0.0728 0.0728
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0835 0.0728 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0835 0.0728 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0835 0.0728 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0835 0.0728 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 13 uM Inhibition of camptothecin-induced cell cycle arrest in human HT-29 cells assessed as abrogation at G2/M checkpoint measuring phosphohistone-H3 level treated with compound 2 hrs after camptothecin-challenge ChEMBL. 22342147
IC50 (binding) = 0.02 uM Inhibition of Chk1 ChEMBL. 22342147

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22342147

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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