TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 623.149 | Formula: C32H42ClF3N4O3
H donors: 1 H acceptors: 2 LogP: 4.98 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CC(C[C@@H](c1cc(ccc1N1CCN(CC1)C(=O)C1COCC1c1ccc(cc1)Cl)C(F)(F)F)NC(=O)CCN(C)C)C
InChi: 1S/C32H42ClF3N4O3/c1-21(2)17-28(37-30(41)11-12-38(3)4)25-18-23(32(34,35)36)7-10-29(25)39-13-15-40(16-14-39)31(42)27-20-43-19-26(27)22-5-8-24(33)9-6-22/h5-10,18,21,26-28H,11-17,19-20H2,1-4H3,(H,37,41)/t26?,27?,28-/m0/s1
InChiKey: YTRYSMIXUHQRLS-LADMEODRSA-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
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0013	0.0096	0.0825
Loa Loa (eye worm)	TK/ROR protein kinase	0.0018	0.0156	0.1461
Brugia malayi	Kringle domain containing protein	0.0018	0.0156	0.1682
Echinococcus multilocularis	protein kinase c epsilon type	0.0013	0.0096	0.0825
Echinococcus granulosus	Protein kinase C brain isozyme	0.0013	0.0096	0.0825
Echinococcus multilocularis	serine threonine protein kinase	0.0008	0.0027	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0098	0.0868
Echinococcus granulosus	laminin	0.0013	0.0098	0.0845
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0012	0.0131
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0012	0.0131
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0018	0.0156	0.5
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0079	0.0997	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0098	0.0868
Brugia malayi	Hr1 repeat family protein	0.0007	0.0012	0.0131
Echinococcus granulosus	tissue type plasminogen activator	0.0018	0.0156	0.1423
Echinococcus multilocularis	tissue type plasminogen activator	0.0018	0.0156	0.1423
Echinococcus granulosus	protein kinase C gamma type	0.0008	0.0027	0.0142
Plasmodium falciparum	cysteine repeat modular protein 1	0.0018	0.0156	0.5
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0098	0.0868
Trypanosoma cruzi	squalene monooxygenase, putative	0.0733	1	1
Entamoeba histolytica	protein kinase, putative	0.0007	0.0012	0.5
Brugia malayi	protein kinase C3,putative	0.0074	0.0928	1
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Schistosoma mansoni	atypical protein kinase C	0.0086	0.1093	1
Brugia malayi	Protein kinase domain containing protein	0.0007	0.0012	0.0131
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0098	0.0868
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0013	0.0098	0.0868
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0013	0.0098	0.5938
Trypanosoma cruzi	squalene monooxygenase, putative	0.0733	1	1
Brugia malayi	Fibulin-1 precursor	0.0013	0.0098	0.1052
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0013	0.0098	0.0791
Echinococcus granulosus	protein kinase c iota type	0.0081	0.1024	1
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0013	0.0098	0.1052
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0013	0.0098	0.5938
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0096	0.0772
Entamoeba histolytica	protein kinase, putative	0.0007	0.0012	0.5
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0013	0.0096	0.0847
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0156	0.1461
Echinococcus granulosus	protein kinase c epsilon type	0.0013	0.0096	0.0825
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0013	0.0098	0.0868
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Echinococcus multilocularis	Tolloid protein 1	0.0013	0.0098	0.0845
Schistosoma mansoni	hypothetical protein	0.0018	0.0156	0.1332
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Onchocerca volvulus		0.0018	0.0156	1
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0096	0.0772
Entamoeba histolytica	protein kinase, putative	0.0007	0.0012	0.5
Echinococcus multilocularis	protein kinase c iota type	0.0081	0.1024	1
Entamoeba histolytica	protein kinase, putative	0.0007	0.0012	0.5
Schistosoma mansoni	egf-like domain protein	0.0013	0.0098	0.0791
Trypanosoma brucei	squalene monooxygenase, putative	0.0733	1	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0007	0.0012	0.0131
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Echinococcus granulosus	Tolloid protein 1	0.0013	0.0098	0.0845
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0098	0.0868
Schistosoma mansoni	serine/threonine protein kinase	0.0013	0.0096	0.0772
Echinococcus multilocularis	fibrillin 1	0.0013	0.0098	0.0845
Echinococcus multilocularis	laminin	0.0013	0.0098	0.0845
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Trichomonas vaginalis	AGC family protein kinase	0.0007	0.0012	1
Brugia malayi	Protein kinase domain containing protein	0.0018	0.0156	0.1682
Brugia malayi	Calcium binding EGF domain containing protein	0.0013	0.0098	0.1052
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0013	0.0098	0.0868
Toxoplasma gondii	kringle domain-containing protein	0.0018	0.0156	1
Brugia malayi	protein kinase C II.	0.0013	0.0096	0.103

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 71 nM	Displacement of [125I]-NDP-MSH from human MC4R expressed in HEK293 cells	ChEMBL.	18082401
Ki (binding)	= 71 nM	Displacement of [125I]-NDP-MSH from human MC4R expressed in HEK293 cells	ChEMBL.	18082401

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 506523