TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.526 | Formula: C21H34FN5O
H donors: 4 H acceptors: 1 LogP: 3.43 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)F)N)CC1CCCCC1
InChi: 1S/C21H34FN5O/c22-17-10-8-16(9-11-17)14-19(23)20(28)27-18(7-4-12-26-21(24)25)13-15-5-2-1-3-6-15/h8-11,15,18-19H,1-7,12-14,23H2,(H,27,28)(H4,24,25,26)/t18-,19-/m1/s1
InChiKey: TYNNJUAZOXULKB-RTBURBONSA-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 3 receptor	Starlite/ChEMBL	References
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
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0021	0.0257	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0479	0.3181
Plasmodium vivax	thioredoxin reductase, putative	0.0061	0.1177	1
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0021	0.024	0.0231
Brugia malayi	Latrophilin receptor protein 2	0.0035	0.0563	0.0441
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.2122
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0021	0.0257	0.0058
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0021	0.0257	0.0131
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0216	0.8998
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.4715	0.4711
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.0257	0.2122
Toxoplasma gondii	NADPH-glutathione reductase	0.0021	0.0257	0.2184
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0021	0.0257	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0563	0.0555
Giardia lamblia	Sgs1 DNA helicase, putative	0.0021	0.024	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0117	0.244	0.2433
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0021	0.0257	0.2184
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0021	0.0257	0.0427
Loa Loa (eye worm)	RecQ helicase	0.0021	0.024	0.0231
Plasmodium falciparum	ATP-dependent DNA helicase Q1	0.0021	0.024	0.025
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0021	0.0257	0.0427
Brugia malayi	Pre-SET motif family protein	0.0216	0.4715	0.4647
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.024	0.003
Trypanosoma brucei	trypanothione reductase	0.0061	0.1177	1
Brugia malayi	Protein kinase domain containing protein	0.0117	0.244	0.2342
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0021	0.0257	0.0427
Echinococcus granulosus	bloom syndrome protein	0.0021	0.024	0.003
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0021	0.0257	0.5
Plasmodium vivax	glutathione reductase, putative	0.0061	0.1177	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0021	0.0257	0.2184
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0479	0.4064
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0021	0.0257	0.2122
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.024	0.0114
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.024	0.0114
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.001	0.0009	0.0078
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.024	0.0046
Plasmodium falciparum	thioredoxin reductase	0.0021	0.0257	0.0427
Toxoplasma gondii	exonuclease III APE	0.002	0.0216	0.1835
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0216	0.8344
Schistosoma mansoni	hypothetical protein	0.0035	0.0563	0.3755
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.024	0.025
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0021	0.0257	0.0051
Leishmania major	trypanothione reductase	0.0061	0.1177	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0216	0.1835
Brugia malayi	Calcitonin receptor-like protein seb-1	0.011	0.2279	0.2179
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0479	0.3181
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0021	0.0257	0.2184
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.024	0.0046
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0479	0.3181
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0479	0.047
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0479	0.0325
Trichomonas vaginalis	glutathione reductase, putative	0.0021	0.0257	0.0079
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0021	0.024	0.025
Plasmodium falciparum	thioredoxin reductase	0.0061	0.1177	1
Brugia malayi	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.024	0.0114
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0216	0.1771
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0479	0.3181
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.024	0.2039
Loa Loa (eye worm)	hypothetical protein	0.0075	0.1485	0.1477
Loa Loa (eye worm)	hypothetical protein	0.033	0.7339	0.7337
Schistosoma mansoni	DNA helicase recq1	0.0021	0.024	0.1565
Echinococcus multilocularis	ATP dependent DNA helicase Q1	0.0021	0.024	0.003
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.0257	1
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0021	0.0257	0.0427
Loa Loa (eye worm)	hypothetical protein	0.001	0.0009	0.0000000001944
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.024	0.0046
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0035	0.0563	0.043
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.0427
Echinococcus multilocularis	GPCR, family 2	0.0035	0.0563	0.043
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.1177	0.1192
Brugia malayi	glutathione reductase	0.0061	0.1177	0.1063
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0035	0.0563	0.0555
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.001	0.0009	0.0078
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0452	0.0293
Loa Loa (eye worm)	hypothetical protein	0.0446	1	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.1177	0.1192
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0479	0.0325
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.2122
Schistosoma mansoni	hypothetical protein	0.0075	0.1485	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0563	0.3755
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0021	0.0257	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0021	0.024	0.0231
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.0427
Brugia malayi	Pre-SET motif family protein	0.0031	0.0479	0.0355
Echinococcus granulosus	ATP dependent DNA helicase Q5	0.0021	0.024	0.003
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0021	0.0257	0.0427
Entamoeba histolytica	recQ family DNA helicase	0.001	0.0009	0.0381
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.024	0.1977
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0216	0.0207
Giardia lamblia	Hypothetical protein	0.033	0.7339	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0061	0.1177	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.2122
Entamoeba histolytica	recQ family helicase, putative	0.0021	0.024	1
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0216	0.009
Plasmodium falciparum	glutathione reductase	0.0021	0.0257	0.0427
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.2122
Trypanosoma cruzi	trypanothione reductase, putative	0.0021	0.0257	0.2122
Mycobacterium tuberculosis	Probable oxidoreductase	0.0021	0.0257	0.0427
Trichomonas vaginalis	mercuric reductase, putative	0.0021	0.0257	0.0079
Echinococcus granulosus	GPCR family 2	0.0035	0.0563	0.043
Loa Loa (eye worm)	glutathione reductase	0.0061	0.1177	0.1169
Schistosoma mansoni	DNA helicase recq5	0.0021	0.024	0.1565
Echinococcus multilocularis	ATP dependent DNA helicase Q5	0.0021	0.024	0.003
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0021	0.0257	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0035	0.0563	0.0441
Toxoplasma gondii	thioredoxin reductase	0.0061	0.1177	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0021	0.0257	0.0427
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0372	0.8284	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0035	0.0563	0.043
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0021	0.024	0.025
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0021	0.0257	0.0427
Brugia malayi	Thioredoxin reductase	0.0061	0.1177	0.1063
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0021	0.0257	1
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0021	0.0257	0.168
Schistosoma mansoni	hypothetical protein	0.0035	0.0563	0.3755
Brugia malayi	Fibroblast growth factor family protein	0.033	0.7339	0.7305
Schistosoma mansoni	hypothetical protein	0.0035	0.0563	0.3755
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0021	0.0257	0.0427
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.011	0.2279	0.2272
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0021	0.024	0.2039
Schistosoma mansoni	ap endonuclease	0.002	0.0216	0.1402
Onchocerca volvulus		0.0246	0.5399	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.2122
Treponema pallidum	NADH oxidase	0.0021	0.0257	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0372	0.8284	1
Loa Loa (eye worm)	hypothetical protein	0.033	0.7339	0.7337
Brugia malayi	Fibroblast growth factor family protein	0.033	0.7339	0.7305
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0021	0.0257	0.2122
Echinococcus granulosus	ATP dependent DNA helicase Q1	0.0021	0.024	0.003
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0021	0.0257	0.0051
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0021	0.0257	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0479	0.0325
Trypanosoma cruzi	trypanothione reductase, putative	0.0061	0.1177	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0075	0.1485	0.1375
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0216	0.1771
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.1177	0.1169
Trichomonas vaginalis	set domain proteins, putative	0.0246	0.5399	1
Schistosoma mansoni	ap endonuclease	0.002	0.0216	0.1402
Plasmodium vivax	SET domain protein, putative	0.0031	0.0479	0.4064
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.0257	0.0427
Plasmodium falciparum	glutathione reductase	0.0061	0.1177	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0021	0.0257	0.0427

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 15 uM	Agonist activity at human MC3 receptor expressed in HEK293 cells	ChEMBL.	18078748
EC50 (functional)	> 15 uM	Agonist activity at human MC3 receptor expressed in HEK293 cells	ChEMBL.	18078748
EC50 (functional)	> 25 uM	Agonist activity at human MC1 receptor expressed in HEK293 cells	ChEMBL.	18078748
EC50 (functional)	> 25 uM	Agonist activity at human MC1 receptor expressed in HEK293 cells	ChEMBL.	18078748
EC50 (functional)	> 50 uM	Agonist activity at human MC4 receptor expressed in HEK293 cells	ChEMBL.	18078748
EC50 (functional)	> 50 uM	Agonist activity at human MC4 receptor expressed in HEK293 cells	ChEMBL.	18078748
Ki (binding)	= 6.7 uM	Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells	ChEMBL.	18078748
Ki (binding)	= 6.7 uM	Displacement of europium labeled NDP-alpha-MSH from human MC4 receptor expressed in HEK293 cells	ChEMBL.	18078748
Ki (binding)	= 9.1 uM	Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells	ChEMBL.	18078748
Ki (binding)	= 9.1 uM	Displacement of europium labeled NDP-alpha-MSH from human MC3 receptor expressed in HEK293 cells	ChEMBL.	18078748

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: CHEMBL257040

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 518152