TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.535 | Formula: C24H31N5O2
H donors: 5 H acceptors: 2 LogP: 2.46 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: NCCCCCNC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCc1ccccc1
InChi: 1S/C24H31N5O2/c25-13-7-2-8-14-26-23(30)22(15-19-17-27-21-12-6-5-11-20(19)21)29-24(31)28-16-18-9-3-1-4-10-18/h1,3-6,9-12,17,22,27H,2,7-8,13-16,25H2,(H,26,30)(H2,28,29,31)/t22-/m0/s1
InChiKey: CWJHVSDNADCVQK-QFIPXVFZSA-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
Mus musculus	melanocortin 1 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	serine:threonine protein kinase 38	0.0009	0.0144	0.0144
Schistosoma mansoni	atypical protein kinase C	0.0015	0.0518	0.0518
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0144	0.0144
Schistosoma mansoni	unc-13 (munc13)	0.0007	0.0066	0.0066
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0144	0.057
Echinococcus granulosus	Protein kinase C brain isozyme	0.0057	0.3037	0.3037
Brugia malayi	Hr1 repeat family protein	0.0009	0.0144	0.057
Giardia lamblia	Tubulin tyrosine ligase	0.0136	0.784	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0009	0.0144	0.0591
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0009	0.0144	0.0144
Trypanosoma brucei	tubulin-tyrosine ligase, putative	0.0136	0.784	1
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0144	0.057
Entamoeba histolytica	protein kinase, putative	0.0009	0.0144	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Schistosoma mansoni	protein kinase C	0.0007	0.0066	0.0066
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.004	0.2055	0.2055
Brugia malayi	Protein kinase domain containing protein	0.0009	0.0144	0.057
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0144	0.0144
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0009	0.0144	0.0144
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0009	0.0144	0.0591
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0009	0.0144	0.0144
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0009	0.0144	0.0591
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0007	0.0066	0.0066
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Echinococcus granulosus	RNA directed DNA polymerase	0.004	0.2055	0.2055
Entamoeba histolytica	protein kinase, putative	0.0009	0.0144	0.5
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0009	0.0144	0.0591
Schistosoma mansoni	hypothetical protein	0.0172	1	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.2055	0.846
Trypanosoma cruzi	tubulin-tyrosine ligase, putative	0.0136	0.784	0.5
Echinococcus multilocularis	unc 13 (munc13)	0.0007	0.0066	0.0066
Echinococcus multilocularis	protein kinase c iota type	0.0015	0.0518	0.0518
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.3037	0.3037
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0016	0.0596	0.2451
Echinococcus multilocularis	protein kinase c epsilon type	0.0016	0.0596	0.0596
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0144	0.0144
Trypanosoma cruzi	tubulin-tyrosine ligase, putative	0.0136	0.784	0.5
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0009	0.0144	0.0144
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0009	0.0144	0.0144
Echinococcus granulosus	NDR protein kinase	0.0009	0.0144	0.0144
Echinococcus granulosus	protein kinase C gamma type	0.0051	0.2662	0.2662
Schistosoma mansoni	serine/threonine protein kinase	0.0009	0.0144	0.0144
Schistosoma mansoni	hypothetical protein	0.0172	1	1
Brugia malayi	Protein kinase c protein 2	0.0048	0.2519	1
Brugia malayi	p70 ribosomal S6 kinase beta	0.0009	0.0144	0.057
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0009	0.0144	0.0591
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0007	0.0066	0.0066
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0042	0.2145	0.8827
Echinococcus granulosus	protein kinase c epsilon type	0.0016	0.0596	0.0596
Echinococcus granulosus	unc 13 munc13	0.0007	0.0066	0.0066
Schistosoma mansoni	serine/threonine protein kinase	0.0016	0.0596	0.0596
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0009	0.0144	0.0144
Echinococcus multilocularis	RNA directed DNA polymerase	0.004	0.2055	0.2055
Leishmania major	tubulin-tyrosine ligase-like protein	0.0136	0.784	0.5
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0144	0.0591
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0057	0.3037	0.3037
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0009	0.0144	0.0591
Entamoeba histolytica	protein kinase, putative	0.0009	0.0144	0.5
Echinococcus granulosus	protein kinase c iota type	0.0015	0.0518	0.0518
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0009	0.0144	0.0144
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0009	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0066	0.0273
Schistosoma mansoni	unc-13 (munc13)	0.0007	0.0066	0.0066
Echinococcus multilocularis	serine threonine protein kinase	0.0051	0.2662	0.2662
Loa Loa (eye worm)	hypothetical protein	0.0047	0.243	1
Brugia malayi	protein kinase C II.	0.0016	0.0596	0.2364
Onchocerca volvulus		0.0007	0.0066	0.5
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0009	0.0144	0.0591
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Schistosoma mansoni	serine/threonine kinase	0.0009	0.0144	0.0144
Echinococcus multilocularis	geminin	0.0172	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0057	0.3037	0.3037
Toxoplasma gondii	AGC kinase	0.0009	0.0144	0.5
Echinococcus granulosus	serine:threonine protein kinase N2	0.0009	0.0144	0.0144
Trichomonas vaginalis	AGC family protein kinase	0.0009	0.0144	1
Entamoeba histolytica	protein kinase, putative	0.0009	0.0144	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 14.8 uM	Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells	ChEMBL.	12781199
EC50 (functional)	= 14.8 uM	Agonist activity on mouse melanocortin 1 receptor (mMC1R) stably expressed in HEK cells	ChEMBL.	12781199
EC50 (functional)	= 20 uM	Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells	ChEMBL.	12781199
EC50 (functional)	= 20 uM	Agonist activity on mouse melanocortin 5 receptor (mMC5R) stably expressed in HEL cells	ChEMBL.	12781199
EC50 (functional)	> 100 uM	Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells	ChEMBL.	12781199
EC50 (functional)	> 100 uM	Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells	ChEMBL.	12781199
EC50 (functional)	> 100 uM	Agonist activity on mouse Melanocortin 3 receptor (mMC3R) stably expressed in HEK cells	ChEMBL.	12781199
EC50 (functional)	> 100 uM	Agonist activity on mouse melanocortin 4 receptor (mMC4R) stably expressed in HEL cells	ChEMBL.	12781199

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

ChEMBL: CHEMBL305391

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 105674