Detailed information for compound 345682

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 670.283 | Formula: C39H48ClN5O3
  • H donors: 3 H acceptors: 3 LogP: 5.33 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1ccccc1)NC(=O)C1(N)CCc2c(C1)cccc2
  • InChi: 1S/C39H48ClN5O3/c40-33-15-13-30(14-16-33)25-34(43-37(48)39(41)20-17-31-11-5-6-12-32(31)27-39)36(47)44-21-23-45(24-22-44)38(18-7-2-8-19-38)28-42-35(46)26-29-9-3-1-4-10-29/h1,3-6,9-16,34H,2,7-8,17-28,41H2,(H,42,46)(H,43,48)/t34-,39?/m1/s1
  • InChiKey: FMKLXIOJLHFAAK-PQVOGGOYSA-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
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0466 1
Echinococcus granulosus RUN 0.002 0.0466 0.0931
Brugia malayi hypothetical protein 0.002 0.0466 0.0466
Loa Loa (eye worm) hypothetical protein 0.002 0.0466 0.0466
Trypanosoma brucei ATP-binding cassette protein, putative 0.001 0.0059 0.5
Trypanosoma brucei ABC transporter, putative 0.001 0.0059 0.5
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.001 0.0059 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 1 0.5
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0466 0.0931
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0117 0.4428 1
Trypanosoma cruzi ATP-binding cassette protein, putative 0.001 0.0059 0.5
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.001 0.0059 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0466 0.0931
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0253 1 1
Schistosoma mansoni polycystin 1-related 0.002 0.0466 0.1052
Loa Loa (eye worm) doublecortin family protein 0.002 0.0466 0.0466
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0253 1 1
Schistosoma mansoni lipoxygenase 0.0082 0.2996 0.6767
Loa Loa (eye worm) hypothetical protein 0.002 0.0466 0.0466
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0466 1
Trypanosoma cruzi ABC transporter, putative 0.001 0.0059 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 1 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0466 0.0931
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0466 0.0931
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0253 1 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0117 0.4428 1
Schistosoma mansoni hypothetical protein 0.002 0.0466 0.1052
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0466 0.0931
Brugia malayi Doublecortin family protein 0.002 0.0466 0.0466
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.001 0.0059 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 1 0.5
Brugia malayi hypothetical protein 0.002 0.0466 0.0466
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.001 0.0059 0.0133
Schistosoma mansoni loxhd1 0.002 0.0466 0.1052
Schistosoma mansoni lipoxygenase 0.0117 0.4428 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0253 1 1
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0466 0.0931
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 1 0.5
Echinococcus multilocularis RUN 0.002 0.0466 0.0931
Onchocerca volvulus 0.0253 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0253 1 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0253 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0253 1 1
Schistosoma mansoni rab6-interacting 0.002 0.0466 0.1052
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0253 1 0.5
Schistosoma mansoni rab6-interacting 0.002 0.0466 0.1052

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 160 nM cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
EC50 (functional) = 160 nM cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
Emax (functional) = 87 % cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
Emax (functional) = 87 % cAMP stimulation in HEK293 cells transfected with human MC4R ChEMBL. 16183282
Ki (binding) = 82 nM Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 16183282
Ki (binding) = 82 nM Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells ChEMBL. 16183282

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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