Detailed information for compound 60729

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.497 | Formula: C23H23NO6S
  • H donors: 2 H acceptors: 4 LogP: 2.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CC(S(=O)(=O)c1ccc(cc1)OC)c1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C23H23NO6S/c1-29-19-11-13-21(14-12-19)31(27,28)22(15-23(25)24-26)18-7-9-20(10-8-18)30-16-17-5-3-2-4-6-17/h2-14,22,26H,15-16H2,1H3,(H,24,25)
  • InChiKey: VUAHLIXSRRYNJX-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 phosphodiesterase 4D, cAMP-specific Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4A, cAMP-specific References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens phosphodiesterase 4C, cAMP-specific References
Homo sapiens phosphodiesterase 4B, cAMP-specific References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase, isoform F, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum IPR002073,3'5'-cyclic nucleotide phosphodiesterase,domain-containing Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Neospora caninum cAMP-specific phosphodiesterase, putative Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium parvum membrane associated HD superfamily cyclic nucleotide phosphodiesterase domain containing protein Get druggable targets OG5_128242 All targets in OG5_128242
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A Get druggable targets OG5_128242 All targets in OG5_128242
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4C, putative Get druggable targets OG5_128242 All targets in OG5_128242
Schistosoma japonicum cAMP-specific 3',5'-cyclic phosphodiesterase 4D, putative Get druggable targets OG5_128242 All targets in OG5_128242
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0054 0.0115 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0054 0.0115 0.0125
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0168 0.2969 0.3242
Echinococcus multilocularis hypothetical protein 0.0116 0.166 0.1564
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0061 0.0275 0.03
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0054 0.0115 0.0125
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0054 0.0115 0.0125
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0064 0.0361 0.0249
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0413 0.9158 1
Loa Loa (eye worm) hypothetical protein 0.0447 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.1007 0.0903
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0413 0.9158 1
Brugia malayi Matrixin family protein 0.0074 0.0602 0.0638
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0447 1 1
Onchocerca volvulus Matrilysin homolog 0.0163 0.2864 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0168 0.2969 0.3242
Echinococcus granulosus DNA polymerase subunit gamma 0.0116 0.166 0.1564
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0054 0.0115 0.0069
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0447 1 1
Mycobacterium ulcerans hypothetical protein 0.0187 0.3447 1
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0088 0.0966 0.1607
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0268 0.5498 0.5446
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0413 0.9158 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0392 0.863 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0054 0.0115 0.0125
Giardia lamblia Rrm3p helicase 0.0413 0.9158 0.9149
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Loa Loa (eye worm) hypothetical protein 0.0074 0.0602 0.0493
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.009 0.1007 0.111
Plasmodium falciparum phosphodiesterase gamma, putative 0.0054 0.0115 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0392 0.863 0.8614
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0115 0.0125
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0054 0.0115 0.0069
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0354 0.7671 0.8376
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0413 0.9158 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0413 0.9158 1
Loa Loa (eye worm) matrixin family protein 0.0178 0.3236 0.3157
Brugia malayi Matrixin family protein 0.0074 0.0602 0.0638
Onchocerca volvulus 0.0104 0.1378 0.3431
Trypanosoma brucei RNA helicase, putative 0.0097 0.1192 0.1302
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0054 0.0115 0.0069
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0054 0.0115 0.0125
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0447 1 1
Toxoplasma gondii hypothetical protein 0.0057 0.0185 0.013
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0115 0.0125
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0054 0.0115 0.0125
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0054 0.0115 0.0069
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0447 1 1
Schistosoma mansoni hypothetical protein 0.0104 0.1378 0.1374
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0054 0.0115 0.5
Brugia malayi DNA polymerase I family protein 0.0116 0.166 0.1872
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0268 0.5498 0.5446
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0115 0.0125
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0354 0.7671 0.8376
Loa Loa (eye worm) matrix metalloproteinase 0.0074 0.0602 0.0493
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0064 0.0361 0.0249
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0074 0.0602 0.0597
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0168 0.2969 0.3156
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0413 0.9158 0.9149
Brugia malayi Matrixin family protein 0.0074 0.0602 0.0638
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0054 0.0115 0.0069
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0354 0.7671 0.8376
Loa Loa (eye worm) hypothetical protein 0.0074 0.0602 0.0493
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Loa Loa (eye worm) hypothetical protein 0.0116 0.166 0.1564
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0392 0.863 0.8614
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0054 0.0115 0.0125
Loa Loa (eye worm) matrixin family protein 0.0163 0.2864 0.2782
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0064 0.0361 0.0356
Giardia lamblia Hypothetical protein 0.0054 0.0115 0.0002
Schistosoma mansoni high-affinity cgmp-specific 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Onchocerca volvulus Matrix metalloproteinase homolog 0.0163 0.2864 1
Schistosoma mansoni hypothetical protein 0.0413 0.9158 0.9158
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.0054 0.0115 0.011
Plasmodium vivax phosphodiesterase gamma, putative 0.0054 0.0115 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0413 0.9158 0.5
Loa Loa (eye worm) hypothetical protein 0.0088 0.0966 0.0861
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0447 1 1
Schistosoma mansoni calcium/calmodulin-dependent 35-cyclic nucleotide phosphodiesterase 0.0054 0.0115 0.011
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0413 0.9158 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 0.0125
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0054 0.0115 0.0125
Trichomonas vaginalis conserved hypothetical protein 0.0413 0.9158 1
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0115 0.0125
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0054 0.0115 0.0069
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0115 0.0125
Schistosoma mansoni hypothetical protein 0.0097 0.1192 0.1188
Brugia malayi Matrixin family protein 0.0074 0.0602 0.0638
Plasmodium falciparum phosphodiesterase delta, putative 0.0054 0.0115 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0187 0.3447 1
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0115 0.0125
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0413 0.9158 0.9149
Mycobacterium leprae PROBABLE HYDROLASE 0.009 0.1007 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 1
Brugia malayi Hemopexin family protein 0.0104 0.1378 0.1543
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0054 0.0115 0.011
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0413 0.9158 1
Brugia malayi Matrixin family protein 0.0178 0.3236 0.3709
Loa Loa (eye worm) hypothetical protein 0.0074 0.0602 0.0493
Schistosoma mansoni DNA polymerase gamma 0.0116 0.166 0.1656
Giardia lamblia hypothetical protein 0.0054 0.0115 0.0002
Entamoeba histolytica hypothetical protein, conserved 0.0413 0.9158 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0054 0.0115 0.006
Trypanosoma cruzi hypothetical protein, conserved 0.0054 0.0115 0.0125
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0392 0.863 0.8614
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0115 0.0125
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0115 0.0125
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0115 0.0125
Leishmania major mitochondrial DNA polymerase beta 0.0354 0.7671 0.8355
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0115 0.0125
Trypanosoma brucei hypothetical protein, conserved 0.0054 0.0115 0.0125
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0054 0.0115 0.011

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibitory activity against TACE ChEMBL. 10937713
Activity (binding) NA 0 Inhibitory activity against TACE ChEMBL. 10937713
IC50 (binding) = 520 nM Phosphodiesterase 4 inhibitory activity measured against guinea pig macrophage homogenate ChEMBL. 10937713
IC50 (binding) = 520 nM Phosphodiesterase 4 inhibitory activity measured against guinea pig macrophage homogenate ChEMBL. 10937713
IC50 (functional) = 1200 nM In vitro for the inhibition of TNF alpha release by human peripheral blood monocytes (PBMs) ChEMBL. 10937713
Ki (binding) > 10000 nM In vitro inhibition of human recombinant Matrix metalloproteinase-1. ChEMBL. 10937713
Ki (binding) > 10000 nM In vitro inhibition of human recombinant Matrix metalloproteinase-2. ChEMBL. 10937713
Ki (binding) > 10000 nM In vitro inhibition of human recombinant Matrix metalloproteinase-3. ChEMBL. 10937713
Ki (binding) > 10000 nM In vitro inhibition of human recombinant Matrix metalloproteinase-1. ChEMBL. 10937713
Ki (binding) > 10000 nM In vitro inhibition of human recombinant Matrix metalloproteinase-2. ChEMBL. 10937713
Ki (binding) > 10000 nM In vitro inhibition of human recombinant Matrix metalloproteinase-3. ChEMBL. 10937713

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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