Detailed information for compound 1990777

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 474.866 | Formula: C22H18ClF3N6O
  • H donors: 3 H acceptors: 4 LogP: 3.57 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cnc(cn1)NC(=O)Nc1ccc(c(c1)Cl)CCNCc1ccc(cc1)C(F)(F)F
  • InChi: 1S/C22H18ClF3N6O/c23-19-9-17(31-21(33)32-20-13-29-18(10-27)12-30-20)6-3-15(19)7-8-28-11-14-1-4-16(5-2-14)22(24,25)26/h1-6,9,12-13,28H,7-8,11H2,(H2,30,31,32,33)
  • InChiKey: MZWMYEXIVKLFOE-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CAMK/CAMKL/CHK1 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
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
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 cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0514 1 1
Mycobacterium ulcerans putative regulatory protein 0.0164 0.264 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Giardia lamblia Hypothetical protein 0.0063 0.0526 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0371 0.0935
Giardia lamblia hypothetical protein 0.0063 0.0526 0.5
Toxoplasma gondii hypothetical protein 0.0164 0.264 0.2594
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.035 0.6559 0.6368
Trichomonas vaginalis conserved hypothetical protein 0.0164 0.264 0.2231
Toxoplasma gondii hypothetical protein 0.0164 0.264 0.2594
Trichomonas vaginalis conserved hypothetical protein 0.0451 0.8672 0.8598
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0164 0.264 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0514 1 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0514 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0063 0.0526 0.1326
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0227 0.3967 0.3632
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0063 0.0526 0.0526
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0227 0.3967 0.3632
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.3446 0.3446
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0227 0.3967 0.3967
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0451 0.8672 0.8598
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0514 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0063 0.0526 0.1326
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0063 0.0526 0.0526
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0063 0.0526 0.1326
Toxoplasma gondii hypothetical protein 0.0451 0.8672 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.3446 0.8685
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Brugia malayi Protein kinase domain containing protein 0.0202 0.3446 0.8685
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Toxoplasma gondii GAF domain-containing protein 0.0164 0.264 0.2594
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Plasmodium falciparum GAF domain-related protein, putative 0.0164 0.264 1
Loa Loa (eye worm) hypothetical protein 0.0063 0.0526 0.1326
Mycobacterium ulcerans putative regulatory protein 0.0164 0.264 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0063 0.0526 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0227 0.3967 0.3632
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0514 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0063 0.0526 0.1326
Loa Loa (eye worm) hypothetical protein 0.0063 0.0526 0.1326
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.035 0.6559 0.6368
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0514 1 1
Plasmodium vivax hypothetical protein, conserved 0.0164 0.264 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0227 0.3967 1
Mycobacterium leprae conserved hypothetical protein 0.0164 0.264 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0227 0.3967 0.3632
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0514 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0514 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0227 0.3967 1
Loa Loa (eye worm) PDE1B protein 0.0063 0.0526 0.1326
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0514 1 1
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0227 0.3967 0.3632
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0514 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0371 0.0935
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.035 0.6559 0.6368
Loa Loa (eye worm) hypothetical protein 0.0227 0.3967 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0063 0.0526 0.1326
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0514 1 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0164 0.264 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0371 0.0935
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0063 0.0526 0.0526
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.264 0.6653
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0451 0.8672 0.8598
Loa Loa (eye worm) hypothetical protein 0.0063 0.0526 0.1326
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0514 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0164 0.264 0.5
Loa Loa (eye worm) hypothetical protein 0.0056 0.0371 0.0935

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 78 nM BindingDB_Patents: Inhibiting Assay. The compounds of the invention were tested for activity against Chk-1 kinase using the materials and protocols set out below. Reaction Buffer: Base Reaction buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSO. Required cofactors are added individually to each kinase reaction Reaction Procedure:(i) Prepare indicated substrate in freshly prepared Base Reaction Buffer(ii) Deliver any required cofactors to the substrate solution above(iii) Deliver indicated kinase into the substrate solution and gently mix(iv) Deliver compounds in DMSO into the kinase reaction mixture(v) Deliver 33P-ATP (specific activity 0.01 µCi/µl final) into the reaction mixture to initiate the reaction.(vi) Incubate kinase reaction for 120 minutes at room temperature(vii) Reactions are spotted onto P81 ion exchange paper (Whatman #3698-915)(viii) Wash filters extensively in 0.1% phosphoric acid.(ix) Measure counts in scintillation counter. 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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