TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 539.155 | Formula: C30H43ClN6O
H donors: 1 H acceptors: 3 LogP: 3.46 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)[C@H]1CN(C[C@@H]1C(=O)N1CCN(CC1)C1(CCCCC1)CNCc1cncnc1)C(C)C
InChi: 1S/C30H43ClN6O/c1-23(2)36-19-27(25-6-8-26(31)9-7-25)28(20-36)29(38)35-12-14-37(15-13-35)30(10-4-3-5-11-30)21-32-16-24-17-33-22-34-18-24/h6-9,17-18,22-23,27-28,32H,3-5,10-16,19-21H2,1-2H3/t27-,28+/m1/s1
InChiKey: UVVSRJZXMBBDIT-IZLXSDGUSA-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	nervana 2	0.0044	0.0708	0.1363
Echinococcus granulosus	Protein kinase C brain isozyme	0.0023	0.0208	0.0384
Trichomonas vaginalis	AGC family protein kinase	0.0023	0.0208	0.0101
Brugia malayi	Protein kinase domain containing protein	0.0023	0.0208	0.0208
Echinococcus granulosus	intermediate filament protein	0.0026	0.0292	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0433	1	1
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0023	0.0208	0.0384
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.008	0.1565	1
Echinococcus granulosus	neuropeptide FF receptor 2	0.0228	0.5122	1
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Echinococcus granulosus	protein kinase C gamma type	0.0023	0.0208	0.0384
Echinococcus granulosus	serine threonine protein kinase nrc	0.0044	0.072	0.1386
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Echinococcus multilocularis	rac serine:threonine kinase	0.0049	0.0825	0.1591
Brugia malayi	Hr1 repeat family protein	0.0023	0.0208	0.0208
Brugia malayi	Choline O-acetyltransferase	0.0015	0.0012	0.0012
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0071	0.1358	1
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0023	0.0208	0.0384
Entamoeba histolytica	protein kinase, putative	0.0071	0.1358	1
Brugia malayi	intermediate filament protein	0.0026	0.0292	0.0292
Loa Loa (eye worm)	choline/Carnitine O-acyltransferase	0.0015	0.0012	0.0012
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0023	0.0208	0.0384
Echinococcus granulosus	lamin	0.0026	0.0292	0.0549
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0208	0.0208
Toxoplasma gondii	AGC kinase	0.0067	0.1253	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Echinococcus multilocularis	musashi	0.0026	0.0292	0.0549
Echinococcus granulosus	nervana 2	0.0044	0.0708	0.1363
Loa Loa (eye worm)	runx1	0.0054	0.096	0.096
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0292	0.0292
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Echinococcus multilocularis	neuropeptide FF receptor 2	0.0228	0.5122	1
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0015	0.0012	0.0012
Leishmania major	choline/Carnitine o-acyltransferase-like protein	0.008	0.1565	1
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0023	0.0208	0.0208
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0049	0.0825	0.5363
Echinococcus granulosus	serine/threonine protein kinase	0.0049	0.0825	0.1591
Onchocerca volvulus		0.0433	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0044	0.0708	0.1363
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0049	0.0825	0.5363
Trichomonas vaginalis	AGC family protein kinase	0.0027	0.0313	0.1002
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0281	0.0281
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0023	0.0208	0.0384
Trypanosoma cruzi	choline/carnitine O-acyltransferase, putative	0.008	0.1565	1
Schistosoma mansoni	lozenge	0.0054	0.096	1
Echinococcus granulosus	protein kinase c epsilon type	0.0023	0.0208	0.0384
Echinococcus granulosus	serine:threonine protein kinase N2	0.0023	0.0208	0.0384
Entamoeba histolytica	protein kinase, putative	0.0067	0.1253	0.909
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0023	0.0208	0.0384
Echinococcus multilocularis	carnitine O palmitoyltransferase 1, liver	0.008	0.1565	0.3039
Schistosoma mansoni	serine/threonine-protein kinase	0.0049	0.0825	0.8579
Entamoeba histolytica	protein kinase 2, putative	0.0044	0.072	0.4453
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Echinococcus granulosus	Glutaredoxin protein 5	0.0044	0.0708	0.1363
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0071	0.1358	0.1358
Brugia malayi	Protein kinase domain containing protein	0.0071	0.1358	0.1358
Echinococcus granulosus	NDR protein kinase	0.0023	0.0208	0.0384
Echinococcus granulosus	nervana 2	0.0044	0.0708	0.1363
Echinococcus granulosus	lamin dm0	0.0026	0.0292	0.0549
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0023	0.0208	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0012	0.0012
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0023	0.0208	0.0208
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0044	0.0708	0.1363
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0023	0.0208	0.0384
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Loa Loa (eye worm)	hypothetical protein	0.0231	0.5183	0.5183
Schistosoma mansoni	lamin	0.0026	0.0292	0.296
Echinococcus multilocularis	lamin dm0	0.0026	0.0292	0.0549
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0044	0.0708	0.1363
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0292	0.296
Brugia malayi	Choline O-acetyltransferase	0.0015	0.0012	0.0012
Trichomonas vaginalis	AGC family protein kinase	0.0023	0.0208	0.0101
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0044	0.072	0.4562
Onchocerca volvulus		0.0026	0.0292	0.0281
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0023	0.0208	0.0384
Trypanosoma cruzi	Protein kinase B	0.0049	0.0825	0.5236
Echinococcus multilocularis	protein kinase c epsilon type	0.0023	0.0208	0.0384
Schistosoma mansoni	serine/threonine-protein kinase	0.0049	0.0825	0.8579
Schistosoma mansoni	serine/threonine kinase	0.0023	0.0208	0.2071
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0023	0.0208	0.0208
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0044	0.072	0.1386
Schistosoma mansoni	lamin	0.0026	0.0292	0.296
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0023	0.0208	0.0208
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0067	0.1253	0.1253
Loa Loa (eye worm)	carnitine O-palmitoyltransferase I isoform	0.0015	0.0012	0.0012
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0015	0.0012	0.0012
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0292	0.0292
Echinococcus multilocularis	lamin	0.0026	0.0292	0.0549
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0023	0.0208	0.0208
Trichomonas vaginalis	AGC family protein kinase	0.0023	0.0208	0.0101
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0023	0.0208	0.0384
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0292	0.0292
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0044	0.072	0.1386
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0049	0.0825	0.5236
Loa Loa (eye worm)	choline O-acetyltransferase	0.0015	0.0012	0.0012
Echinococcus granulosus	carnitine O palmitoyltransferase 1 liver	0.008	0.1565	0.3039
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0292	0.0292
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Brugia malayi	Protein kinase domain containing protein	0.0023	0.0208	0.0208
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0023	0.0208	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0433	1	1
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0044	0.072	0.5
Echinococcus multilocularis	Protein lozenge	0.0054	0.096	0.1855
Echinococcus multilocularis	serine threonine protein kinase	0.0023	0.0208	0.0384
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0044	0.072	0.5
Loa Loa (eye worm)	hypothetical protein	0.0228	0.5122	0.5122
Trichomonas vaginalis	AGC family protein kinase	0.0071	0.1358	1
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0023	0.0208	0.0208
Echinococcus multilocularis	protein kinase c iota type	0.0023	0.0208	0.0384
Entamoeba histolytica	protein kinase, putative	0.0071	0.1358	1
Brugia malayi	protein kinase C II.	0.0023	0.0208	0.0208
Brugia malayi	p70 ribosomal S6 kinase beta	0.0067	0.1253	0.1253
Onchocerca volvulus		0.0026	0.0292	0.0281
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0228	0.5122	0.5122
Echinococcus multilocularis	nervana 2	0.0044	0.0708	0.1363
Echinococcus granulosus	protein kinase c iota type	0.0023	0.0208	0.0384
Giardia lamblia	Kinase, AGC PKA	0.0044	0.072	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0023	0.0208	0.2071
Brugia malayi	Choline/Carnitine o-acyltransferase family protein	0.0231	0.5183	0.5183
Schistosoma mansoni	atypical protein kinase C	0.0023	0.0208	0.2071

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 220 nM	Agonist activity at MC4R assessed as stimulation of cAMP release	ChEMBL.	17964151
EC50 (functional)	= 220 nM	Agonist activity at MC4R assessed as stimulation of cAMP release	ChEMBL.	17964151
Intrinsic activity (functional)	= 66 %	Agonist activity at MC4R assessed as stimulation of cAMP release relative to alphaMSH	ChEMBL.	17964151
Intrinsic activity (functional)	= 66 %	Agonist activity at MC4R assessed as stimulation of cAMP release relative to alphaMSH	ChEMBL.	17964151
Ki (binding)	= 220 nM	Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells	ChEMBL.	17964151
Ki (binding)	= 220 nM	Displacement of [12]NDPMSH from human MC4R expressed in HEK293 cells	ChEMBL.	17964151

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: CHEMBL397562

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 460391