TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 493.04 | Formula: C28H33ClN4O2
H donors: 2 H acceptors: 3 LogP: 4.22 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: N#CCC1(CC)CCN(CC1)C(=O)[C@H](Cc1ccc(cc1)Cl)NC(=O)[C@@H]1NCc2c(C1)cccc2
InChi: 1S/C28H33ClN4O2/c1-2-28(11-14-30)12-15-33(16-13-28)27(35)25(17-20-7-9-23(29)10-8-20)32-26(34)24-18-21-5-3-4-6-22(21)19-31-24/h3-10,24-25,31H,2,11-13,15-19H2,1H3,(H,32,34)/t24-,25+/m1/s1
InChiKey: QDEOPZURSJNPIE-RPBOFIJWSA-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
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0141	0.1957	0.2152
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0104	0.1	0.1
Trichomonas vaginalis	AGC family protein kinase	0.0104	0.1	0.3704
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.1	0.0969
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0362	0.7561	0.8426
Loa Loa (eye worm)	hypothetical protein	0.0253	0.4796	0.533
Entamoeba histolytica	protein kinase, putative	0.0104	0.1	0.1817
Brugia malayi	diacylglycerol kinase	0.009	0.0657	0.0827
Schistosoma mansoni	hypothetical protein	0.009	0.0657	0.0625
Brugia malayi	Protein kinase c protein 2	0.0358	0.7443	0.9843
Loa Loa (eye worm)	raf kinase	0.009	0.0657	0.0697
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Brugia malayi	Variant SH3 domain containing protein	0.009	0.0657	0.0827
Echinococcus granulosus	protein kinase c iota type	0.0236	0.4354	0.4354
Echinococcus multilocularis	telomerase reverse transcriptase subunit	0.0253	0.4796	0.4796
Loa Loa (eye worm)	hypothetical protein	0.0314	0.634	0.7059
Echinococcus granulosus	C2 calcium dependent membrane targeting	0.0102	0.095	0.095
Brugia malayi	Protein kinase domain containing protein	0.0104	0.1	0.1283
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0066	0.0035	0.0035
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0104	0.1	0.1081
Loa Loa (eye worm)	hypothetical protein	0.009	0.0657	0.0697
Echinococcus multilocularis	myotubularin protein 13	0.0095	0.0776	0.0776
Loa Loa (eye worm)	hypothetical protein	0.0314	0.634	0.7059
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.009	0.0657	0.0625
Schistosoma mansoni	serine/threonine protein kinase	0.0459	1	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0104	0.1	0.1
Echinococcus multilocularis	C2 calcium dependent membrane targeting	0.0102	0.095	0.095
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Echinococcus multilocularis	transient receptor potential cation channel	0.0066	0.0035	0.0035
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0108	0.1119	0.5
Echinococcus multilocularis	RNA directed DNA polymerase	0.0253	0.4796	0.4796
Echinococcus multilocularis	serine threonine protein kinase	0.0368	0.7716	0.7716
Echinococcus granulosus	serine:threonine protein kinase N2	0.0104	0.1	0.1
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.0727	0.0695
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0104	0.1	0.1081
Schistosoma mansoni	diacylglycerol kinase theta	0.009	0.0657	0.0625
Loa Loa (eye worm)	Ras association domain family 1 isoform A	0.009	0.0657	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1887	0.2074
Brugia malayi	p70 ribosomal S6 kinase beta	0.0104	0.1	0.1283
Schistosoma mansoni	protein kinase C	0.0102	0.095	0.0919
Onchocerca volvulus		0.0229	0.4171	0.5976
Brugia malayi	Ras association domain family 1 isoform A	0.009	0.0657	0.0827
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0104	0.1	0.1
Brugia malayi	Protein kinase domain containing protein	0.0104	0.1	0.1283
Schistosoma mansoni	diacylglycerol kinase theta	0.009	0.0657	0.0625
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.0093	0.0727	0.0727
Echinococcus multilocularis	short transient receptor potential channel 6	0.0066	0.0035	0.0035
Loa Loa (eye worm)	hypothetical protein	0.009	0.0657	0.0697
Schistosoma mansoni	serine/threonine kinase	0.0104	0.1	0.0969
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.0727	0.0695
Loa Loa (eye worm)	hypothetical protein	0.009	0.0657	0.0697
Echinococcus granulosus	unc 13 munc13	0.0102	0.095	0.095
Brugia malayi	protein kinase C II.	0.0362	0.7561	1
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.009	0.0657	0.0625
Brugia malayi	C1-like domain containing protein	0.0231	0.4241	0.5589
Entamoeba histolytica	protein kinase, putative	0.0108	0.1119	0.2444
Echinococcus multilocularis	protein kinase c epsilon type	0.0362	0.7561	0.7561
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Loa Loa (eye worm)	hypothetical protein	0.0418	0.8967	1
Schistosoma mansoni	unc-13 (munc13)	0.0102	0.095	0.0919
Schistosoma mansoni	vav2	0.0095	0.0776	0.0743
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.1	0.0969
Entamoeba histolytica	protein kinase, putative	0.0104	0.1	0.1817
Trichomonas vaginalis	AGC family protein kinase	0.0104	0.1	0.3704
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Brugia malayi	Pleckstrin Homology Domain	0.0095	0.0776	0.0984
Brugia malayi	protein kinase C3,putative	0.0135	0.1797	0.2341
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0104	0.1	0.1081
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.0093	0.0727	0.0727
Echinococcus multilocularis	unc 13 (munc13)	0.0102	0.095	0.095
Brugia malayi	Protein kinase domain containing protein	0.0108	0.1119	0.144
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0104	0.1	0.1081
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0104	0.1	0.1081
Echinococcus granulosus	raf serine:threonine protein kinase	0.009	0.0657	0.0657
Schistosoma mansoni	serine/threonine protein kinase	0.0459	1	1
Loa Loa (eye worm)	hypothetical protein	0.0139	0.1887	0.2074
Loa Loa (eye worm)	hypothetical protein	0.0314	0.634	0.7059
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.009	0.0657	0.0697
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0104	0.1	0.1
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0104	0.1	0.1
Brugia malayi	Hr1 repeat family protein	0.0104	0.1	0.1283
Echinococcus granulosus	NDR protein kinase	0.0104	0.1	0.1
Loa Loa (eye worm)	hypothetical protein	0.0233	0.429	0.4764
Echinococcus granulosus	Rac GTPase activating protein 1	0.009	0.0657	0.0657
Echinococcus granulosus	short transient receptor potential channel 6	0.0066	0.0035	0.0035
Schistosoma mansoni	rac gtpase activating protein	0.009	0.0657	0.0625
Loa Loa (eye worm)	hypothetical protein	0.009	0.0657	0.0697
Loa Loa (eye worm)	hypothetical protein	0.0404	0.8624	0.9616
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0165	0.2545	1
Onchocerca volvulus		0.0314	0.634	1
Loa Loa (eye worm)	AGC/PKC/IOTA protein kinase	0.0138	0.1875	0.206
Echinococcus granulosus	protein kinase c epsilon type	0.0362	0.7561	0.7561
Echinococcus granulosus	N chimaerin	0.009	0.0657	0.0657
Brugia malayi	Phorbol esters/diacylglycerol binding domain	0.0231	0.4241	0.5589
Brugia malayi	RhoGAP domain containing protein	0.009	0.0657	0.0827
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.1	0.0969
Schistosoma mansoni	protein kinase C mu	0.0231	0.4241	0.4221
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0776	0.0829
Loa Loa (eye worm)	hypothetical protein	0.0102	0.095	0.1025
Echinococcus multilocularis	N chimaerin	0.009	0.0657	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0343	0.708	0.7887
Echinococcus granulosus	protein kinase C gamma type	0.0368	0.7716	0.7716
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0104	0.1	0.1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0104	0.1	0.1
Schistosoma mansoni	serine/threonine protein kinase	0.009	0.0657	0.0625
Entamoeba histolytica	protein kinase, putative	0.0108	0.1119	0.2444
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0108	0.1119	0.1213
Echinococcus granulosus	RNA directed DNA polymerase	0.0253	0.4796	0.4796
Schistosoma mansoni	atypical protein kinase C	0.0239	0.4432	0.4413
Brugia malayi	Protein kinase domain containing protein	0.0093	0.0727	0.092
Schistosoma mansoni	serine/threonine protein kinase	0.0104	0.1	0.0969
Onchocerca volvulus		0.0233	0.429	0.6196
Schistosoma mansoni	serine/threonine protein kinase	0.0362	0.7561	0.7552
Loa Loa (eye worm)	hypothetical protein	0.009	0.0657	0.0697
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0459	1	1
Echinococcus multilocularis	protein kinase c eta type	0.009	0.0657	0.0657
Loa Loa (eye worm)	AGC/PKC/ALPHA protein kinase	0.0268	0.5159	0.5736
Echinococcus granulosus	serine:threonine protein kinase N2	0.016	0.2426	0.2426
Brugia malayi	RhoGAP domain containing protein	0.009	0.0657	0.0827
Trichomonas vaginalis	AGC family protein kinase	0.0108	0.1119	1
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.009	0.0657	0.0657
Brugia malayi	diacylglycerol kinase	0.009	0.0657	0.0827
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.009	0.0657	0.0697
Echinococcus multilocularis	Rac GTPase activating protein 1	0.009	0.0657	0.0657
Brugia malayi	RhoGEF domain containing protein	0.009	0.0657	0.0827
Echinococcus multilocularis	Diacylglycerol kinase theta	0.009	0.0657	0.0657
Loa Loa (eye worm)	CAMK/PKD protein kinase	0.0231	0.4241	0.4709
Echinococcus granulosus	Diacylglycerol kinase theta	0.009	0.0657	0.0657
Onchocerca volvulus		0.0139	0.1887	0.1738
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0261	0.4983	0.4983
Loa Loa (eye worm)	hypothetical protein	0.009	0.0657	0.0697
Loa Loa (eye worm)	RasGEF domain-containing protein	0.009	0.0657	0.0697
Schistosoma mansoni	protein kinase C mu	0.009	0.0657	0.0625
Trichomonas vaginalis	AGC family protein kinase	0.0104	0.1	0.3704
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0104	0.1	0.1081
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0104	0.1	0.1
Echinococcus granulosus	protein kinase c eta type	0.009	0.0657	0.0657
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.009	0.0657	0.0657
Echinococcus granulosus	transient receptor potential cation channel	0.0066	0.0035	0.0035
Echinococcus multilocularis	raf serine:threonine protein kinase	0.009	0.0657	0.0657
Loa Loa (eye worm)	hypothetical protein	0.0229	0.4171	0.4631
Toxoplasma gondii	AGC kinase	0.0104	0.1	1
Schistosoma mansoni	unc-13 (munc13)	0.0102	0.095	0.0919
Echinococcus granulosus	myotubularin protein 13	0.0095	0.0776	0.0776
Echinococcus multilocularis	protein kinase c iota type	0.0236	0.4354	0.4354

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	0	Antagonist activity at human MC4R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	0	Antagonist activity at human MC3R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	0	Antagonist activity at human MC5R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	= 1 %	Antagonist activity at human MC3R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	= 1 %	Antagonist activity at human MC3R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	= 8 %	Antagonist activity at human MC5R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	= 8 %	Antagonist activity at human MC5R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	= 16 %	Antagonist activity at human MC4R assessed as stimulation of cAMP production	ChEMBL.	17768046
Activity (functional)	= 16 %	Antagonist activity at human MC4R assessed as stimulation of cAMP production	ChEMBL.	17768046
IC50 (binding)	= 759 nM	Binding affinity to human MC4R	ChEMBL.	17768046
IC50 (binding)	= 759 nM	Binding affinity to human MC4R	ChEMBL.	17768046

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: CHEMBL430015

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 458434