Detailed information for compound 443591

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 685.604 | Formula: C33H41Cl2F3N4O4
  • H donors: 2 H acceptors: 4 LogP: 3.71 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](c1cc(ccc1N1CCN(CC1)C(=O)[C@H](N1CCCC1=O)Cc1ccc(cc1Cl)Cl)C(F)(F)F)NCCCC(=O)O)C
  • InChi: 1S/C33H41Cl2F3N4O4/c1-21(2)17-27(39-11-3-6-31(44)45)25-19-23(33(36,37)38)8-10-28(25)40-13-15-41(16-14-40)32(46)29(42-12-4-5-30(42)43)18-22-7-9-24(34)20-26(22)35/h7-10,19-21,27,29,39H,3-6,11-18H2,1-2H3,(H,44,45)/t27-,29+/m0/s1
  • InChiKey: XNPVNWIDDNEPTG-LMSSTIIKSA-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 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
Brugia malayi Nucleoside transporter family protein 0.008 0.5369 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.008 0.5369 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.5369 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.5369 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.008 0.5369 0.5
Brugia malayi hypothetical protein 0.008 0.5369 0.5
Giardia lamblia Hypothetical protein 0.008 0.5369 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0039 0 0.5
Trypanosoma brucei exopolyphosphatase 0.0116 1 0.5
Schistosoma mansoni hypothetical protein 0.0116 1 0.5
Schistosoma mansoni hypothetical protein 0.0116 1 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.5369 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.008 0.5369 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.008 0.5369 0.5
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.008 0.5369 1
Toxoplasma gondii hypothetical protein 0.0116 1 0.5
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.008 0.5369 1
Leishmania major acidocalcisomal exopolyphosphatase, putative 0.0116 1 0.5
Trypanosoma cruzi exopolyphosphatase 0.0116 1 0.5
Entamoeba histolytica nucleoside transporter, putative 0.008 0.5369 0.5
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.008 0.5369 0.5
Trypanosoma cruzi acidocalcisomal exopolyphosphatase, putative 0.0116 1 0.5
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.008 0.5369 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 340 nM Antagonist activity at human MC4R expressed in HEK293 cells by cAMP acumulation assay ChEMBL. 17822895
IC50 (functional) = 340 nM Antagonist activity at human MC4R expressed in HEK293 cells by cAMP acumulation assay ChEMBL. 17822895
IC50 (ADMET) = 25000 nM Inhibition of microsomal CYP3A4 ChEMBL. 17822895
IC50 (ADMET) = 25000 nM Inhibition of microsomal CYP3A4 ChEMBL. 17822895
Ki (binding) = 40 nM Binding affinity at human MC4R ChEMBL. 17822895
Ki (binding) = 40 nM Binding affinity at human MC4R ChEMBL. 17822895

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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