Detailed information for compound 931993

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 614.177 | Formula: C35H40ClN5O3
  • H donors: 3 H acceptors: 2 LogP: 4.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)c1cccc2c1CC(CC2)NC1OC1)NC(=O)[C@@H]1NCc2c(C1)cccc2
  • InChi: 1S/C35H40ClN5O3/c36-27-11-8-23(9-12-27)18-31(39-34(42)30-19-25-4-1-2-5-26(25)21-37-30)35(43)41-16-14-40(15-17-41)32-7-3-6-24-10-13-28(20-29(24)32)38-33-22-44-33/h1-9,11-12,28,30-31,33,37-38H,10,13-22H2,(H,39,42)/t28?,30-,31-,33?/m1/s1
  • InChiKey: FZQYMOOQPFQTJD-IFJASZPDSA-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 melanocortin 4 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
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3061 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0398 0.1231 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3061 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0215 0.063 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3061 1 0.5
Echinococcus granulosus myotubularin protein 13 0.0029 0.0018 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0018 0.029
Entamoeba histolytica fatty acid elongase, putative 0.0398 0.1231 0.5
Echinococcus multilocularis myotubularin protein 13 0.0029 0.0018 1
Onchocerca volvulus 0.0209 0.061 0.7864
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0187 0.0536 0.8504
Schistosoma mansoni vav2 0.0029 0.0018 0.0299
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3061 1 0.5
Brugia malayi Pleckstrin Homology Domain 0.0029 0.0018 0.0299
Loa Loa (eye worm) CAMK/PKD protein kinase 0.021 0.0612 0.971
Loa Loa (eye worm) hypothetical protein 0.0186 0.0534 0.8468
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3061 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0398 0.1231 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3061 1 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0398 0.1231 0.5
Loa Loa (eye worm) hypothetical protein 0.0209 0.061 0.9673
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.021 0.0612 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3061 1 0.5
Schistosoma mansoni protein kinase C mu 0.021 0.0612 1
Onchocerca volvulus 0.0215 0.063 1
Brugia malayi C1-like domain containing protein 0.021 0.0612 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.0534 0.8468
Entamoeba histolytica fatty acid elongase, putative 0.0398 0.1231 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.23 uM Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor ChEMBL. 16112861

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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