TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446 | Formula: C25H33ClFN3O
H donors: 1 H acceptors: 1 LogP: 5.09 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(C[C@@H](c1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(cc1F)Cl)C)N)C
InChi: 1S/C25H33ClFN3O/c1-17(2)14-23(28)21-6-4-5-7-24(21)29-10-12-30(13-11-29)25(31)18(3)15-19-8-9-20(26)16-22(19)27/h4-9,16-18,23H,10-15,28H2,1-3H3/t18-,23+/m1/s1
InChiKey: HPSCGSKXNUHVGN-JPYJTQIMSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.015	0.0603	0.5
Trypanosoma cruzi	target of rapamycin kinase 3	0.0103	0.0271	0.0587
Trypanosoma cruzi	heat shock protein 85, putative	0.0188	0.0875	0.2528
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.015	0.0603	0.5506
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Toxoplasma gondii	heat shock protein HSP90	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma cruzi	heat shock protein 90, putative	0.0188	0.0875	0.2528
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Plasmodium vivax	endoplasmin, putative	0.0188	0.0875	1
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0103	0.0271	0.0562
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0103	0.0271	0.0562
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0188	0.0875	1
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0103	0.0271	0.0562
Treponema pallidum	heat shock protein 90	0.015	0.0603	0.5
Trypanosoma cruzi	heat shock protein 85, putative	0.0188	0.0875	0.2528
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0103	0.0271	0.0562
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma cruzi	heat shock protein 85, putative	0.015	0.0603	0.1655
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0103	0.0271	0.0562
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0103	0.0271	0.2322
Entamoeba histolytica	heat shock protein 90, putative	0.0188	0.0875	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0188	0.0875	0.2528
Echinococcus granulosus	endoplasmin	0.015	0.0603	0.052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	heat shock protein, putative	0.015	0.0603	0.6897
Echinococcus granulosus	heat shock protein 90	0.0188	0.0875	0.0793
Trypanosoma brucei	heat shock protein 90, putative	0.0188	0.0875	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0103	0.0271	0.3095
Schistosoma mansoni	heat shock protein	0.0188	0.0875	1
Loa Loa (eye worm)	endoplasmin	0.0188	0.0875	1
Trichomonas vaginalis	endoplasmin, putative	0.0115	0.036	0.411
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0103	0.0271	0.2322
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0103	0.0271	0.2322
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	heat shock protein, putative	0.0077	0.0088	0.1008
Loa Loa (eye worm)	phosphatidylinositol 3	0.0103	0.0271	0.3095
Mycobacterium ulcerans	heat shock protein 90	0.015	0.0603	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Plasmodium falciparum	heat shock protein 90	0.0188	0.0875	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0103	0.0271	0.0587
Trypanosoma cruzi	heat shock protein 90, putative	0.015	0.0603	0.1655
Echinococcus multilocularis	endoplasmin	0.015	0.0603	0.052
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0103	0.0271	0.0184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Leishmania major	hypothetical protein, conserved	0.0536	0.334	1
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma cruzi	heat shock protein 85, putative	0.0188	0.0875	0.2528
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.015	0.0603	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0516	0.32	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	heat shock protein, putative	0.015	0.0603	0.6897
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.015	0.0603	0.052
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0103	0.0271	0.3095
Giardia lamblia	Grp94/Hsp90	0.015	0.0603	0.5506
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0103	0.0271	0.0587
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.015	0.0603	0.1584
Plasmodium falciparum	endoplasmin, putative	0.0115	0.036	0.345
Loa Loa (eye worm)	phosphatidylinositol 3	0.0103	0.0271	0.3095
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Loa Loa (eye worm)	heat shock protein 90	0.0188	0.0875	1
Trypanosoma brucei	heat shock protein 84, putative	0.0077	0.0088	0.1008
Brugia malayi	Endoplasmin precursor	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Echinococcus multilocularis	heat shock protein 90	0.015	0.0603	0.052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Echinococcus multilocularis	heat shock protein 90	0.0188	0.0875	0.0793
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma brucei	heat shock protein, putative	0.0188	0.0875	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.0077	0.0088	0.1008
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Toxoplasma gondii	heat shock protein 75, putative	0.0077	0.0088	0.1008
Brugia malayi	heat shock protein 90	0.0188	0.0875	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0077	0.0088	0.5
Trichomonas vaginalis	heat shock protein, putative	0.0188	0.0875	1
Schistosoma mansoni	heat shock protein	0.0188	0.0875	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0103	0.0271	0.2322
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0103	0.0271	0.0184
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Echinococcus multilocularis	heat shock protein	0.0188	0.0875	0.0793
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0103	0.0271	0.0184
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0103	0.0271	0.3095
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0103	0.0271	0.0184
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0103	0.0271	0.2322
Schistosoma mansoni	endoplasmin	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Schistosoma mansoni	endoplasmin	0.0188	0.0875	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma brucei	Heat shock protein 83, putative	0.0188	0.0875	1
Loa Loa (eye worm)	heat shock protein 75	0.0077	0.0088	0.1008
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0103	0.0271	0.0587
Toxoplasma gondii	heat shock protein 90, putative	0.0188	0.0875	1
Echinococcus granulosus	heat shock protein	0.0188	0.0875	0.0793
Trypanosoma brucei	heat shock protein 90, putative	0.0188	0.0875	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.015	0.0603	0.5
Plasmodium vivax	heat shock protein 86, putative	0.0188	0.0875	1
Trichomonas vaginalis	heat shock protein, putative	0.0115	0.036	0.411
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0103	0.0271	0.3095
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0103	0.0271	0.3095
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0103	0.0271	0.2322
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0103	0.0271	0.0587
Trichomonas vaginalis	heat shock protein, putative	0.015	0.0603	0.6897
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1475	1	1
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Echinococcus granulosus	heat shock protein 90	0.015	0.0603	0.052
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095
Trypanosoma cruzi	heat shock protein 90, putative	0.0111	0.0329	0.0773
Leishmania major	heat shock protein 83-1	0.0188	0.0875	0.2419
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0103	0.0271	0.3095

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 67 nM	Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells	ChEMBL.	16824757
Ki (binding)	= 67 nM	Displacement of [125I]NDP-MSH from human MC4R stably expressed in HEK293 cells	ChEMBL.	16824757

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.

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

Detailed information for compound 371980