Detailed information for compound 930940

Basic information

Technical information
  • TDR Targets ID: 930940
  • Name: 6-[5-[(3R)-3-dimethylaminopyrrolidin-1-yl]sul fonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)met hyl]-5H-pyrimido[6,5-f]benzimidazol-8-one
  • MW: 604.695 | Formula: C31H33FN6O4S
  • H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCOc1ccc(cc1c1nc2cc3ncn(c3cc2c(=O)[nH]1)Cc1ccc(cc1)F)S(=O)(=O)N1CC[C@H](C1)N(C)C
  • InChi: 1S/C31H33FN6O4S/c1-4-13-42-29-10-9-23(43(40,41)38-12-11-22(18-38)36(2)3)14-25(29)30-34-26-16-27-28(15-24(26)31(39)35-30)37(19-33-27)17-20-5-7-21(32)8-6-20/h5-10,14-16,19,22H,4,11-13,17-18H2,1-3H3,(H,34,35,39)/t22-/m1/s1
  • InChiKey: HXXAYMXHFNKBEO-JOCHJYFZSA-N  

Network

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Synonyms

  • 6-[5-[(3R)-3-dimethylaminopyrrolidin-1-yl]sulfonyl-2-propoxy-phenyl]-1-[(4-fluorophenyl)methyl]-5H-pyrimido[6,5-f]benzimidazol-8-one
  • 6-[5-[[(3R)-3-dimethylamino-1-pyrrolidinyl]sulfonyl]-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-5H-pyrimido[6,5-f]benzimidazol-8-one
  • 6-[5-[(3R)-3-dimethylaminopyrrolidin-1-yl]sulfonyl-2-propoxy-phenyl]-1-(4-fluorobenzyl)-5H-pyrimido[6,5-f]benzimidazol-8-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphodiesterase 5A, cGMP-specific Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania infantum cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Toxoplasma gondii hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania donovani cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania mexicana cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei gambiense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania infantum cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense cAMP-specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Candida albicans similar to S. cerevisiae PDE2 (YOR360C) cAMP phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma congolense cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Schistosoma japonicum expressed protein Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127318 All targets in OG5_127318
Leishmania braziliensis cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma cruzi cAMP specific phosphodiesterase, putative Get druggable targets OG5_127318 All targets in OG5_127318
Trypanosoma brucei cAMP-specific phosphodiesterase Get druggable targets OG5_127318 All targets in OG5_127318

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 0.0074 0.2271 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.1742 0.767
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0074 0.2271 0.2271
Onchocerca volvulus 0.0035 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0206 1 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0074 0.2271 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.1742 0.767
Loa Loa (eye worm) carboxylesterase 0.0206 1 1
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Onchocerca volvulus 0.0035 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Echinococcus multilocularis carboxylesterase 5A 0.0206 1 1
Echinococcus multilocularis acetylcholinesterase 0.0206 1 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Echinococcus granulosus carboxylesterase 5A 0.0206 1 1
Echinococcus multilocularis acetylcholinesterase 0.0206 1 1
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0074 0.2271 0.2271
Mycobacterium tuberculosis Carboxylesterase LipT 0.0035 0 0.5
Onchocerca volvulus 0.0035 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Echinococcus granulosus acetylcholinesterase 0.0206 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0206 1 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.2271 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.1742 0.767
Onchocerca volvulus 0.0035 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0035 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0074 0.2271 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Brugia malayi Carboxylesterase family protein 0.0206 1 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0074 0.2271 0.2271
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.005 0.09 0.3962
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Loa Loa (eye worm) hypothetical protein 0.0206 1 1
Toxoplasma gondii hypothetical protein 0.0065 0.1742 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.005 0.09 0.3962
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0074 0.2271 1
Onchocerca volvulus 0.0035 0 0.5
Echinococcus granulosus acetylcholinesterase 0.0206 1 1

Activities

Activity type Activity value Assay description Source Reference
Control relaxation (functional) = 120 % Rabbit Corpus Cavernosum functional assay at 30 nM to determine the efficacy of PDE5 inhibition activity. ChEMBL. 11150175
IC50 (binding) = 0.2 nM In vitro inhibitory concentration against human platelet Phosphodiesterase 5 was determined ChEMBL. 11150175

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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