Detailed information for compound 429206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 642.74 | Formula: C35H35FN4O5S
  • H donors: 1 H acceptors: 4 LogP: 4.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)c1cccc(c1)NS(=O)(=O)C)Cc1ccccc1F
  • InChi: 1S/C35H35FN4O5S/c1-45-31-11-6-10-30(22-31)40-33(41)35(39(34(40)42)24-28-7-3-4-12-32(28)36)17-19-38(20-18-35)23-25-13-15-26(16-14-25)27-8-5-9-29(21-27)37-46(2,43)44/h3-16,21-22,37H,17-20,23-24H2,1-2H3
  • InChiKey: PTBVZWLQUNTUCO-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 melanin-concentrating hormone receptor 1 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
Schistosoma mansoni hypothetical protein 0.0125 0.265 0.5033
Loa Loa (eye worm) hypothetical protein 0.024 0.6655 1
Schistosoma mansoni thyroid hormone receptor 0.0174 0.4349 0.826
Schistosoma mansoni retinoic acid receptor RXR 0.0147 0.3403 0.6462
Schistosoma mansoni hypothetical protein 0.02 0.5265 1
Echinococcus multilocularis tumor protein p63 0.0336 1 1
Onchocerca volvulus 0.0049 0 0.5
Echinococcus multilocularis geminin 0.02 0.5265 0.3683
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.02 0.5252 0.3665
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.02 0.5252 0.354
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0339 0.0509
Echinococcus multilocularis thyroid hormone receptor alpha 0.0174 0.4349 0.2461
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0147 0.3403 0.1024
Echinococcus granulosus geminin 0.02 0.5265 0.3558
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0125 0.265 0.0194
Schistosoma mansoni hypothetical protein 0.02 0.5265 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.024 0.6655 1
Schistosoma mansoni thyroid hormone receptor 0.0174 0.4349 0.826

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8000 nM Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells ChEMBL. 17350839
Ki (binding) = 8000 nM Displacement of [125I-Tyr13] from human MCH-R1 expressed in HEK 293 cells ChEMBL. 17350839

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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