Detailed information for compound 1830852

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.523 | Formula: C24H28FN7O3
  • H donors: 2 H acceptors: 7 LogP: 1.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1nc(n(c1c1ccncc1)C)c1cnnn1CC(=O)[O-].OCC[N+](C)(C)C
  • InChi: 1S/C19H15FN6O2.C5H14NO/c1-25-18(13-6-8-21-9-7-13)17(12-2-4-14(20)5-3-12)23-19(25)15-10-22-24-26(15)11-16(27)28;1-6(2,3)4-5-7/h2-10H,11H2,1H3,(H,27,28);7H,4-5H2,1-3H3/q;+1/p-1
  • InChiKey: KUNQLWCFOUFCGG-UHFFFAOYSA-M  


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 mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae conserved hypothetical protein 0.0824 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.2435 1 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Loa Loa (eye worm) hypothetical protein 0.1141 0.1972 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.1141 0.1972 0.1972
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.2435 1 1
Mycobacterium ulcerans putative regulatory protein 0.0824 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2435 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.2435 1 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.1612 0.4891 0.4891
Mycobacterium ulcerans putative regulatory protein 0.0824 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis conserved hypothetical protein 0.2118 0.8028 0.8028
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Plasmodium vivax hypothetical protein, conserved 0.0824 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.2435 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.2435 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0824 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0824 0 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.2435 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.1141 0.1972 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2118 0.8028 0.8028
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.1141 0.1972 0.1972
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Plasmodium falciparum GAF domain-related protein, putative 0.0824 0 0.5
Toxoplasma gondii hypothetical protein 0.2118 0.8028 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.2435 1 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0824 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2435 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1141 0.1972 0.5
Trichomonas vaginalis conserved hypothetical protein 0.2118 0.8028 0.8028
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.2435 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.2435 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.1141 0.1972 0.1972
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.1612 0.4891 0.4891

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.2 uM Inhibition of p38a MAPK (unknown origin) by radiometric assay ChEMBL. 24508134

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.