Detailed information for compound 1601162

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.483 | Formula: C23H30O3
  • H donors: 2 H acceptors: 3 LogP: 5.09 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CC(=O)CCc1ccc(cc1)O)CCCCCCc1ccccc1
  • InChi: 1S/C23H30O3/c24-21-15-12-20(13-16-21)14-17-23(26)18-22(25)11-7-2-1-4-8-19-9-5-3-6-10-19/h3,5-6,9-10,12-13,15-16,22,24-25H,1-2,4,7-8,11,14,17-18H2
  • InChiKey: XDTCCLMIQQZZNE-UHFFFAOYSA-N  

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 transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL References
Rattus norvegicus Transient receptor potential cation channel subfamily A member 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04984 transient receptor potential cation channel, subfamily A, member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma japonicum Transient receptor potential cation channel subfamily A member 1, putative Get druggable targets OG5_132409 All targets in OG5_132409
Schistosoma mansoni transient receptor potential cation channel subfamily A member Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus granulosus transient receptor potential cation channel Get druggable targets OG5_132409 All targets in OG5_132409
Echinococcus multilocularis ankyrin repeat protein Get druggable targets OG5_132409 All targets in OG5_132409

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
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0023 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0023 0.0257 0.0266
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0728 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0759 0.6141
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0059 0.0759 0.5
Giardia lamblia hypothetical protein 0.0023 0.0257 0.5
Echinococcus granulosus ankyrin repeat protein 0.0192 0.2596 0.2596
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0023 0.0257 0.0257
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0023 0.0257 0.0257
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0023 0.0257 0.0257
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus multilocularis transient receptor potential cation channel 0.0196 0.2654 0.2654
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Loa Loa (eye worm) hypothetical protein 0.0646 0.8868 0.9156
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0759 0.6141
Plasmodium falciparum GAF domain-related protein, putative 0.0059 0.0759 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0023 0.0257 0.5
Toxoplasma gondii hypothetical protein 0.0059 0.0759 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0082 0.1074 0.3494
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0023 0.0257 0.0257
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0759 0.6141
Mycobacterium ulcerans putative regulatory protein 0.0059 0.0759 0.5
Toxoplasma gondii GAF domain-containing protein 0.0059 0.0759 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0023 0.0257 0.0257
Plasmodium vivax hypothetical protein, conserved 0.0059 0.0759 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0023 0.0257 0.0257
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0023 0.0257 0.0257
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Giardia lamblia Hypothetical protein 0.0023 0.0257 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0023 0.0257 0.0257
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0082 0.1074 1
Mycobacterium ulcerans putative regulatory protein 0.0059 0.0759 0.5
Loa Loa (eye worm) PDE1B protein 0.0023 0.0257 0.0266
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0082 0.1074 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0027 0.0311 0.1077
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0082 0.1074 0.3494
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0023 0.0257 0.0257
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0023 0.0257 0.0257
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus granulosus transient receptor potential cation channel 0.0196 0.265 0.265
Toxoplasma gondii hypothetical protein 0.0059 0.0759 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0082 0.1074 0.1074
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0728 1 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0082 0.1074 0.1074
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0759 0.6141
Mycobacterium tuberculosis Two component sensor histidine kinase DosT 0.0059 0.0759 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0023 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0023 0.0257 0.0266
Trichomonas vaginalis conserved hypothetical protein 0.0082 0.1074 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0059 0.0759 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Schistosoma mansoni transient receptor potential cation channel subfamily A member 0.0192 0.2596 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0082 0.1074 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1074 0.1109
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0023 0.0257 0.0257
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0027 0.0311 0.1077
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0023 0.0257 0.0257
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0023 0.0257 0.0266
Toxoplasma gondii hypothetical protein 0.0059 0.0759 1
Mycobacterium leprae conserved hypothetical protein 0.0059 0.0759 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0023 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0023 0.0257 0.0266
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0082 0.1074 0.1074
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0023 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0705 0.9685 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0082 0.1074 1
Echinococcus multilocularis ankyrin repeat protein 0.0192 0.2596 0.2596
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0082 0.1074 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0082 0.1074 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 14.6 uM Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry ChEMBL. 22257892
Efficacy (functional) < 10 % Agonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry relative to allyl isothiocyanate ChEMBL. 22257892
Efficacy (functional) = 43 % Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry relative to ionomycin ChEMBL. 22257892
IC50 (functional) = 9.4 uM Antagonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as inhibition of capsaicin-induced calcium influx incubated for 5 mins prior to capsicin-induction by fluo-4-AM-based fluorimetry ChEMBL. 22257892
IC50 (functional) = 15.8 uM Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry ChEMBL. 22257892

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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