Detailed information for compound 1526319

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.023 | Formula: C29H23ClN2O3S
  • H donors: 1 H acceptors: 3 LogP: 7.68 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(C(=O)O)Oc1cccc(c1)c1ccccc1c1cc(n(n1)c1ccc(cc1)Cl)c1cccs1
  • InChi: 1S/C29H23ClN2O3S/c1-2-27(29(33)34)35-22-8-5-7-19(17-22)23-9-3-4-10-24(23)25-18-26(28-11-6-16-36-28)32(31-25)21-14-12-20(30)13-15-21/h3-18,27H,2H2,1H3,(H,33,34)
  • InChiKey: WKYVFAKPUNKNBD-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 fatty acid binding protein 3, muscle and heart Starlite/ChEMBL References
Homo sapiens fatty acid binding protein 4, adipocyte Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus multilocularis fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus multilocularis fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus multilocularis fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein, adipocyte Get druggable targets OG5_129604 All targets in OG5_129604
Schistosoma japonicum Fatty acid-binding protein, putative Get druggable targets OG5_129604 All targets in OG5_129604
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein Get druggable targets OG5_144191 All targets in OG5_144191
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein Get druggable targets OG5_144191 All targets in OG5_144191
Schistosoma mansoni fatty acid binding protein Get druggable targets OG5_129604 All targets in OG5_129604
Schistosoma japonicum ko:K08756 fatty acid-binding protein 7, brain, putative Get druggable targets OG5_129604 All targets in OG5_129604
Schistosoma mansoni fatty acid binding protein Get druggable targets OG5_129604 All targets in OG5_129604
Echinococcus granulosus fatty acid binding protein FABP2 Get druggable targets OG5_129604 All targets in OG5_129604
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Fatty acid-binding protein homolog precursor fatty acid binding protein 4, adipocyte 132 aa 142 aa 24.6 %
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein fatty acid binding protein 3, muscle and heart 133 aa 135 aa 37.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0162 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0162 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0162 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0162 0 0.5
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.0671 0.436 0.5062
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.0162 0 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0162 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Echinococcus granulosus fatty acid binding protein FABP2 0.0165 0.0024 0.0024
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0 0.5
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0671 0.436 0.436
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0162 0 0.5
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.1329 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1329 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0162 0 0.5
Leishmania major hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0162 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Leishmania major hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Schistosoma mansoni fatty acid binding protein 0.0165 0.0024 0.0024
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1167 0.8614 0.8614
Trypanosoma brucei hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.1167 0.8614 0.8614
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0162 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Echinococcus multilocularis fatty acid binding protein FABP2 0.0165 0.0024 0.0024
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0162 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.1329 1 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Schistosoma mansoni fatty acid binding protein 0.0165 0.0024 0.0024
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0162 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.1167 0.8614 1
Echinococcus multilocularis fatty acid binding protein FABP2 0.0165 0.0024 0.0024
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Echinococcus granulosus fatty acid binding protein FABP2 0.0165 0.0024 0.0024
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1329 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1167 0.8614 0.8614
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.1329 1 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0162 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0162 0 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.1329 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0162 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0162 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0162 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.1329 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0162 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0162 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0162 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.006 uM Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human a-FABP by fluorescence spectrophotometry ChEMBL. 21481589
Ki (binding) = 3.72 uM Displacement of fluorescent 1-anilinonapthalene 8-sulfonic acid from human h-FABP by fluorescence spectrophotometry ChEMBL. 21481589

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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