Detailed information for compound 183524

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.434 | Formula: C22H22N4O4
  • H donors: 1 H acceptors: 2 LogP: 2.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)C(=O)c1cc2c(o1)ccc(c2)C(=N)N)COc1ccccc1
  • InChi: 1S/C22H22N4O4/c23-21(24)15-6-7-18-16(12-15)13-19(30-18)22(28)26-10-8-25(9-11-26)20(27)14-29-17-4-2-1-3-5-17/h1-7,12-13H,8-11,14H2,(H3,23,24)
  • InChiKey: PJZWYHOOZCCGCY-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 tryptase delta 1 Starlite/ChEMBL References
Homo sapiens tryptase alpha/beta 1 References
Homo sapiens tryptase gamma 1 References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein tryptase delta 1 242 aa 204 aa 30.9 %
Echinococcus granulosus Mastin tryptase gamma 1 321 aa 334 aa 26.9 %
Brugia malayi Trypsin family protein tryptase alpha/beta 1 275 aa 288 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) vesicle-fusing ATPase 0.0354 0.5182 0.6393
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis conserved hypothetical protein 0.0126 0.0775 0.0775
Trypanosoma brucei Valosin-containing protein 0.0573 0.94 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0362 0.5322 0.4837
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0143 0.1103 0.1103
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0126 0.0775 0.0686
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0134 0.0939 0.0178
Brugia malayi vesicle-fusing ATPase 0.0354 0.5182 0.68
Schistosoma mansoni cell division control protein 48 aaa family protein 0.025 0.3167 0.2593
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Mycobacterium tuberculosis Putative conserved ATPase 0.0362 0.5322 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0143 0.1103 0.1103
Toxoplasma gondii cell division protein CDC48CY 0.0604 1 1
Entamoeba histolytica cdc48-like protein, putative 0.0573 0.94 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0126 0.0775 0.0825
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0134 0.0939 0.0852
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0573 0.94 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Loa Loa (eye worm) hypothetical protein 0.0478 0.7575 1
Loa Loa (eye worm) VCP protein 0.025 0.3167 0.3357
Loa Loa (eye worm) PDE1B protein 0.0245 0.3073 0.3215
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0245 0.3073 0.2491
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0091 0.0096 0.0096
Trypanosoma cruzi Valosin-containing protein, putative 0.0573 0.94 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0245 0.3073 0.3006
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0126 0.0775 0.0825
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0134 0.0939 0.0852
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.021 0.2389 0.1749
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0604 1 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.021 0.2389 0.3066
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0604 1 1
Brugia malayi valosin containing protein 0.0354 0.5182 0.68
Loa Loa (eye worm) hypothetical protein 0.021 0.2389 0.2184
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0134 0.0939 0.0852
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0245 0.3073 0.3006
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0126 0.0775 0.0825
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0573 0.94 0.935
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0604 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0604 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0428 0.6603 0.8535
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.025 0.3167 0.3101
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0478 0.7575 1
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0573 0.94 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Toxoplasma gondii cell division protein CDC48AP 0.0362 0.5322 0.4837
Loa Loa (eye worm) hypothetical protein 0.0354 0.5182 0.6393
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0573 0.94 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0126 0.0775 0.0686
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0245 0.3073 0.398
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0126 0.0775 0.0775
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0091 0.0096 0.0096
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0126 0.0775 0.0775
Giardia lamblia AAA family ATPase 0.0362 0.5322 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0134 0.0939 0.0852
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0091 0.0096 0.0096
Mycobacterium ulcerans ATPase 0.0362 0.5322 0.5
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.025 0.3167 0.4106
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0573 0.94 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) M Inhibition of thrombin (Not determined) ChEMBL. 10612586
Ki (binding) 0 M Inhibition of thrombin (Not determined) ChEMBL. 10612586
Ki (binding) = 0.000003 M Inhibition of tryptase activity ChEMBL. 10612586
Ki (binding) = 0.000003 M Inhibition of tryptase activity ChEMBL. 10612586

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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