Detailed information for compound 264155

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 501.665 | Formula: C33H35N5
  • H donors: 2 H acceptors: 0 LogP: 6.79 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: C1CCC(CC1)NCCC/N=c/1\cc2c(cc1Nc1ccccc1)nc1c(n2c2ccccc2)cccc1
  • InChi: 1S/C33H35N5/c1-4-13-25(14-5-1)34-21-12-22-35-29-24-33-31(23-30(29)36-26-15-6-2-7-16-26)37-28-19-10-11-20-32(28)38(33)27-17-8-3-9-18-27/h2-3,6-11,15-20,23-25,34,36H,1,4-5,12-14,21-22H2/b35-29+
  • InChiKey: GSQLWBMUOOECLI-OZMGXUMRSA-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
Mycobacterium ulcerans putative regulatory protein 0.1636 0.2531 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.2784 0.4348 0.3695
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.1204 0.1846 0.0126
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.6354 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.1204 0.1846 0.1846
Trypanosoma brucei cAMP-specific phosphodiesterase 0.5576 0.8768 1
Trichomonas vaginalis conserved hypothetical protein 0.4428 0.6951 0.7408
Toxoplasma gondii GAF domain-containing protein 0.1636 0.2531 0.1489
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1148 0.1758 0.1753
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.115 0.1762 0.0008
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis conserved hypothetical protein 0.4428 0.6951 0.7408
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.1204 0.1846 0.0126
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1148 0.1758 0.1753
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2192 0.341 0.341
Schistosoma mansoni P2X receptor subunit 0.0139 0.016 0.0155
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.3504 0.5488 0.5488
Echinococcus granulosus p2X purinoceptor 4 0.0139 0.016 0.016
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.1148 0.1758 0.1758
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1044 0.1593 0.1593
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.2784 0.4348 0.3695
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.5576 0.8768 0.8768
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.6354 1 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.2192 0.341 0.3406
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.6354 1 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.1636 0.2531 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0139 0.016 0.016
Trypanosoma brucei cAMP-specific phosphodiesterase 0.5576 0.8768 1
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.1204 0.1846 0.1139
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1044 0.1593 0.1593
Loa Loa (eye worm) hypothetical protein 0.1636 0.2531 0.2531
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.2784 0.4348 0.3695
Echinococcus multilocularis p2X purinoceptor 4 0.0139 0.016 0.016
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.394 0.6178 0.6305
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.3043 0.4757 0.4757
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.1148 0.1758 0.1753
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.1148 0.1758 0.1758
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.1148 0.1758 0.1758
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.3043 0.4757 0.4754
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1148 0.1758 0.1753
Mycobacterium ulcerans putative regulatory protein 0.1636 0.2531 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.1148 0.1758 0.1758
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.1204 0.1846 0.0126
Trichomonas vaginalis conserved hypothetical protein 0.1636 0.2531 0.1103
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Loa Loa (eye worm) hypothetical protein 0.3504 0.5488 0.5488
Toxoplasma gondii hypothetical protein 0.1636 0.2531 0.1489
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.2784 0.4348 0.4348
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.1044 0.1593 0.1593
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.5576 0.8768 0.8768
Loa Loa (eye worm) PDE1B protein 0.6354 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.1204 0.1846 0.0126
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2192 0.341 0.341
Loa Loa (eye worm) hypothetical protein 0.3043 0.4757 0.4757
Toxoplasma gondii hypothetical protein 0.4428 0.6951 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.1636 0.2531 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Schistosoma mansoni P2X receptor subunit 0.0139 0.016 0.0155
Loa Loa (eye worm) hypothetical protein 0.2192 0.341 0.341
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.394 0.6178 0.6305
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis conserved hypothetical protein 0.5576 0.8768 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.2192 0.341 0.341
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1148 0.1758 0.1753
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.394 0.6178 0.6305
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus granulosus p2X purinoceptor 4 0.0139 0.016 0.016
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.2192 0.341 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.2194 0.3414 0.3189
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.2192 0.341 0.341
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.2784 0.4348 0.4348
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.1148 0.1758 0.1758
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.5576 0.8768 1
Echinococcus multilocularis p2X purinoceptor 4 0.0139 0.016 0.016
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1204 0.1846 0.017
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.1148 0.1758 0.1753
Plasmodium falciparum GAF domain-related protein, putative 0.1636 0.2531 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.1204 0.1846 0.1846
Loa Loa (eye worm) hypothetical protein 0.1148 0.1758 0.1758
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Loa Loa (eye worm) hypothetical protein 0.2356 0.367 0.367
Plasmodium vivax hypothetical protein, conserved 0.1636 0.2531 1
Schistosoma mansoni P2X receptor subunit 0.0139 0.016 0.0155
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.5576 0.8768 0.8768
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.1636 0.2531 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1148 0.1758 0.1753
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.5576 0.8768 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.1148 0.1758 0.1758
Toxoplasma gondii hypothetical protein 0.1636 0.2531 0.1489
Trichomonas vaginalis conserved hypothetical protein 0.4428 0.6951 0.7408
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1148 0.1758 0.1758
Mycobacterium leprae conserved hypothetical protein 0.1636 0.2531 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.2784 0.4348 0.4348
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1044 0.1593 0.1593
Echinococcus multilocularis p2X purinoceptor 4 0.0139 0.016 0.016
Schistosoma mansoni P2X receptor subunit 0.0139 0.016 0.0155
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.5576 0.8768 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1204 0.1846 0.017

Activities

Activity type Activity value Assay description Source Reference
Concentration (functional) = 0.2 ug ml-1 Concentration for 100% inhibition of growth of dapsone sensitive Mycobacterium smegmatis 607 strain in vitro ChEMBL. 3279207
Concentration (functional) = 0.2 ug ml-1 100% inhibition of growth of rifampicin resistant Mycobacterium smegmatis 607 strain in vitro ChEMBL. 3279207
Concentration (functional) = 0.6 ug ml-1 100% inhibition of growth of clofazimine resistant Mycobacterium smegmatis 607 strain in vitro ChEMBL. 3279207

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.

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