Detailed information for compound 345811

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.563 | Formula: C25H27N3O6S
  • H donors: 3 H acceptors: 5 LogP: 3.82 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)S(=O)(=O)N(c1ccc(cc1)C)CC(=O)N/N=C(/c1ccc(cc1O)O)\C
  • InChi: 1S/C25H27N3O6S/c1-4-34-21-10-12-22(13-11-21)35(32,33)28(19-7-5-17(2)6-8-19)16-25(31)27-26-18(3)23-14-9-20(29)15-24(23)30/h5-15,29-30H,4,16H2,1-3H3,(H,27,31)/b26-18+
  • InChiKey: QKCMTBFQEFVQAF-NLRVBDNBSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arginine vasopressin receptor 1A Starlite/ChEMBL References
Homo sapiens oxytocin receptor Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0823 0.0685
Echinococcus multilocularis geminin 0.0164 0.5941 0.7872
Brugia malayi Animal haem peroxidase family protein 0.0199 0.7493 0.7455
Schistosoma mansoni peroxidasin 0.0199 0.7493 1
Brugia malayi chromobox protein homolog 3 0.0038 0.0361 0.0216
Brugia malayi Nuclear hormone receptor-like 1 0.0246 0.9583 0.9577
Brugia malayi Animal haem peroxidase family protein 0.0199 0.7493 0.7455
Loa Loa (eye worm) hypothetical protein 0.0099 0.3077 0.3211
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0124 0.4195 0.5478
Onchocerca volvulus Peroxidasin homolog 0.0199 0.7493 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Brugia malayi Animal haem peroxidase family protein 0.0199 0.7493 0.7455
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0823 0.0685
Onchocerca volvulus Peroxidase homolog 0.0199 0.7493 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0361 0.0377
Schistosoma mansoni jumonji domain containing protein 0.0073 0.1936 0.2434
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) blistered cuticle protein 3 0.0199 0.7493 0.7819
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.5079 0.6689
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.2776 0.3532
Loa Loa (eye worm) heterochromatin protein 1 0.0067 0.1671 0.1744
Echinococcus granulosus chromobox protein 1 0.0067 0.1671 0.2017
Echinococcus granulosus chromobox protein 1 0.0067 0.1671 0.2017
Echinococcus multilocularis chromobox protein 1 0.0067 0.1671 0.2017
Brugia malayi hypothetical protein 0.0199 0.7493 0.7455
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.02 0.0071
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0426 0.031
Loa Loa (eye worm) hypothetical protein 0.0048 0.0823 0.0859
Brugia malayi Animal haem peroxidase family protein 0.0199 0.7493 0.7455
Echinococcus multilocularis peroxidasin 0.0199 0.7493 1
Echinococcus multilocularis chromobox protein 1 0.0067 0.1671 0.2017
Onchocerca volvulus 0.0199 0.7493 1
Brugia malayi jmjC domain containing protein 0.0034 0.02 0.0053
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Schistosoma mansoni hypothetical protein 0.0164 0.5941 0.7887
Loa Loa (eye worm) hypothetical protein 0.0245 0.9533 0.9948
Brugia malayi Animal haem peroxidase family protein 0.0199 0.7493 0.7455
Onchocerca volvulus 0.0199 0.7493 1
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0426 0.031
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Trichomonas vaginalis chromobox protein, putative 0.0067 0.1671 1
Onchocerca volvulus Phospholipase A2 homolog 0.0099 0.3077 0.4107
Brugia malayi Peroxidasin 0.0199 0.7493 0.7455
Brugia malayi jmjC domain containing protein 0.0092 0.2776 0.2667
Schistosoma mansoni chromobox protein 0.0067 0.1671 0.2074
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.1266 0.1321
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0246 0.9583 1
Brugia malayi Heterochromatin protein 1 0.0067 0.1671 0.1546
Schistosoma mansoni peroxidasin 0.0199 0.7493 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) animal heme peroxidase 0.0199 0.7493 0.7819
Brugia malayi Blistered cuticle protein 3 0.0199 0.7493 0.7455
Echinococcus granulosus peroxidasin 0.0199 0.7493 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Onchocerca volvulus Peroxidase homolog 0.0199 0.7493 1
Onchocerca volvulus Dual oxidase homolog 0.0199 0.7493 1
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0488 0.0969
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0488 0.0969
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.2776 0.3532
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0488 0.0651
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0124 0.4195 0.5478
Loa Loa (eye worm) hypothetical protein 0.0099 0.3077 0.3211
Schistosoma mansoni hypothetical protein 0.0164 0.5941 0.7887
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Echinococcus granulosus geminin 0.0164 0.5941 0.7872
Loa Loa (eye worm) hypothetical protein 0.0033 0.0148 0.0155
Trichomonas vaginalis chromobox protein, putative 0.0067 0.1671 1
Loa Loa (eye worm) animal heme peroxidase 0.0199 0.7493 0.7819
Loa Loa (eye worm) animal heme peroxidase 0.0199 0.7493 0.7819
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) hypothetical protein 0.0048 0.0829 0.0865
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.02 0.0071
Onchocerca volvulus Chorion peroxidase homolog 0.0199 0.7493 1
Brugia malayi Phospholipase A2 family protein 0.0099 0.3077 0.2973
Onchocerca volvulus Peroxidasin homolog 0.0199 0.7493 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Onchocerca volvulus 0.0199 0.7493 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0823 0.0859
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Loa Loa (eye worm) animal heme peroxidase 0.0199 0.7493 0.7819
Brugia malayi Nuclear hormone receptor-like 1 0.0246 0.9583 0.9577
Onchocerca volvulus Phospholipase A2 homolog 0.0099 0.3077 0.4107
Schistosoma mansoni thyroid hormone receptor 0.0144 0.5079 0.6713
Schistosoma mansoni hypothetical protein 0.0124 0.4195 0.5509
Schistosoma mansoni thyroid hormone receptor 0.0144 0.5079 0.6713
Schistosoma mansoni chromobox protein 0.0067 0.1671 0.2074
Loa Loa (eye worm) hypothetical protein 0.0199 0.7493 0.7819
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.0361 0.0482
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.02 0.0209

Activities

Activity type Activity value Assay description Source Reference
Ki (functional) > 10000 nM Displacement of [125I]-OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells ChEMBL. 16302826
Ki (functional) > 10000 nM Displacement of [125I]-LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells ChEMBL. 16302826
Ki (functional) > 10000 nM Displacement of [125I]-OVTA antagonist from human oxytocin receptor expressed in HEK293-EBNA cells ChEMBL. 16302826
Ki (functional) > 10000 nM Displacement of [125I]-LVA antagonist from human vasopressin 1a receptor expressed in HEK293-EBNA cells ChEMBL. 16302826

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.