TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 645.234 | Formula: C36H45ClN6O3
H donors: 3 H acceptors: 4 LogP: 4.05 Rotable bonds: 15
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)C1(CCCCC1)CNC(=O)Cc1ccccc1)NC(=O)C(Cc1ccncc1)N
InChi: 1S/C36H45ClN6O3/c37-30-11-9-28(10-12-30)24-32(41-34(45)31(38)23-29-13-17-39-18-14-29)35(46)42-19-21-43(22-20-42)36(15-5-2-6-16-36)26-40-33(44)25-27-7-3-1-4-8-27/h1,3-4,7-14,17-18,31-32H,2,5-6,15-16,19-26,38H2,(H,40,44)(H,41,45)/t31?,32-/m1/s1
InChiKey: OWPZMDOJHYYKAP-IADGFXSZSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Loa Loa (eye worm)	hypothetical protein	0.0174	1	1
Echinococcus granulosus	5'partial\|ATP binding cassette sub family B	0.0082	0.4247	0.9824
Entamoeba histolytica	P-glycoprotein-2, putative	0.0083	0.4314	1
Echinococcus granulosus	multidrug resistance protein 1	0.0083	0.4314	1
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.3164	0.7334
Loa Loa (eye worm)	ABC transporter	0.0031	0.1001	0.1001
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0083	0.4314	1
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0053	0.2413	1
Leishmania major	ABC-thiol transporter	0.0053	0.2413	0.4261
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0031	0.1001	0.5
Giardia lamblia	MRP-like ABC transporter	0.0053	0.2413	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.6718
Leishmania major	ATP-binding cassette protein subfamily C, member 1, putative	0.0053	0.2413	0.4261
Schistosoma mansoni	multidrug resistance protein	0.0053	0.2413	0.4573
Echinococcus multilocularis	lamin dm0	0.0028	0.081	0.0868
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Brugia malayi	ABC transporter family protein	0.0031	0.1001	0.232
Echinococcus granulosus	ATP binding cassette sub family B	0.0031	0.1001	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2413	0.2413
Trypanosoma brucei	multidrug resistance-associated protein, putative	0.0053	0.2413	1
Brugia malayi	intermediate filament protein	0.0028	0.081	0.1878
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0778	0.0778
Echinococcus multilocularis	musashi	0.0028	0.081	0.0868
Trypanosoma cruzi	ABC transporter of the mitochondrion, putative	0.0031	0.1001	0.2705
Brugia malayi	ABC transporter transmembrane region family protein	0.003	0.0933	0.2163
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0031	0.1001	0.5
Brugia malayi	RNA binding protein	0.0065	0.3164	0.7334
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0031	0.1001	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0053	0.2413	0.4376
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.6718
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0083	0.4314	1
Loa Loa (eye worm)	multidrug resistance-associated protein	0.0023	0.0545	0.0545
Loa Loa (eye worm)	hypothetical protein	0.0082	0.4247	0.4247
Loa Loa (eye worm)	hypothetical protein	0.0083	0.4314	0.4314
Echinococcus multilocularis	multidrug resistance protein 1	0.0054	0.2446	0.5131
Schistosoma mansoni	multidrug resistance protein	0.0083	0.4314	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.081	0.081
Brugia malayi	hypothetical protein	0.0031	0.1001	0.232
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0083	0.4314	1
Loa Loa (eye worm)	ABC transporter	0.0031	0.1001	0.1001
Echinococcus granulosus	lamin	0.0028	0.081	0.0868
Schistosoma mansoni	multidrug resistance protein	0.0053	0.2413	0.4573
Mycobacterium ulcerans	component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD	0.0031	0.1001	0.5
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Loa Loa (eye worm)	multidrug resistance protein 3	0.0083	0.4314	0.4314
Echinococcus granulosus	intermediate filament protein	0.0028	0.081	0.0868
Entamoeba histolytica	P-glycoprotein 6, putative	0.0031	0.1001	0.02
Echinococcus multilocularis	ATP binding cassette sub family B	0.0031	0.1001	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0083	0.4314	0.4314
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0053	0.2413	1
Echinococcus multilocularis	ATP binding cassette sub family B	0.0031	0.1001	0.1365
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Trypanosoma cruzi	multidrug resistance-associated protein, putative	0.0053	0.2413	1
Mycobacterium ulcerans	drugs-transport transmembrane ATP-binding protein ABC transporter	0.0031	0.1001	0.5
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0083	0.4314	1
Echinococcus granulosus	multidrug resistance protein 1	0.0054	0.2446	0.5131
Echinococcus granulosus	multidrug resistance protein 1	0.0083	0.4314	1
Echinococcus granulosus	multidrug resistance associated protein 7	0.0053	0.2413	0.5044
Onchocerca volvulus		0.0083	0.4314	1
Echinococcus granulosus	multidrug resistance protein 1	0.0054	0.2446	0.5131
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0083	0.4314	1
Loa Loa (eye worm)	hypothetical protein	0.0053	0.2413	0.2413
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0053	0.2413	0.4376
Trichomonas vaginalis	abcb9, putative	0.0083	0.4314	1
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.3164	0.7003
Echinococcus multilocularis	multidrug resistance associated protein 1	0.0053	0.2413	0.5044
Echinococcus multilocularis	ATP binding cassette sub family B	0.0082	0.4247	0.9824
Trichomonas vaginalis	abcb9, putative	0.0083	0.4314	1
Toxoplasma gondii	ATP-binding cassette transporter ABC.B1	0.0083	0.4314	0.3682
Loa Loa (eye worm)	RNA binding protein	0.0065	0.3164	0.3164
Chlamydia trachomatis	ABC transporter ATP binding protein/permease	0.0083	0.4314	0.5
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0053	0.2413	0.1569
Leishmania major	ATP-binding cassette protein subfamily C, member 2, putative	0.0053	0.2413	0.4261
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.3164	0.3164
Entamoeba histolytica	P-glycoprotein-2	0.0083	0.4314	1
Brugia malayi	ABC transporter	0.0031	0.1001	0.232
Wolbachia endosymbiont of Brugia malayi	ABC-type multidrug transport system, ATPase and permease component	0.0031	0.1001	0.5
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0053	0.2413	0.4376
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0083	0.4314	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0083	0.4314	1
Schistosoma mansoni	multidrug resistance protein	0.0031	0.1001	0.0544
Schistosoma mansoni	multidrug resistance protein	0.0053	0.2413	0.4573
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0083	0.4314	1
Leishmania major	ATP-binding cassette protein subfamily C, member 5, putative	0.0053	0.2413	0.4261
Loa Loa (eye worm)	cytochrome P450 family protein	0.0031	0.0987	0.0987
Echinococcus multilocularis		0.0031	0.1001	0.1365
Echinococcus granulosus	multidrug resistance protein 1	0.0083	0.4314	1
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Mycobacterium tuberculosis	Probable transmembrane multidrug efflux pump	0.0083	0.4314	1
Leishmania major	p-glycoprotein e	0.0053	0.2413	0.4261
Echinococcus granulosus	tar DNA binding protein	0.0065	0.3164	0.7003
Entamoeba histolytica	multidrug resistance protein, putative	0.0053	0.2413	0.4376
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Brugia malayi	multidrug Resistance Protein family member (mrp-5), putative	0.0031	0.1001	0.232
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Trichomonas vaginalis	ABC transporter, putative	0.0083	0.4314	1
Trypanosoma cruzi	multidrug resistance protein E, putative	0.0053	0.2413	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.081	0.081
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0031	0.1001	0.02
Trichomonas vaginalis	ABC transporter, half transporter, putative	0.0083	0.4314	1
Schistosoma mansoni	ATP-binding cassette sub-family B member 6 mitochondrial precursor (abc6)	0.003	0.0933	0.0351
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Entamoeba histolytica	P-glycoprotein-2	0.0083	0.4314	1
Toxoplasma gondii	hypothetical protein	0.0174	1	1
Trichomonas vaginalis	abcb9, putative	0.0083	0.4314	1
Leishmania major	pentamidine resistance protein 1	0.0053	0.2413	0.4261
Brugia malayi	TAR-binding protein	0.0065	0.3164	0.7334
Entamoeba histolytica	ABC transporter, putative	0.0053	0.2413	0.4376
Loa Loa (eye worm)	hypothetical protein	0.003	0.0933	0.0933
Entamoeba histolytica	P-glycoprotein 5, putative	0.0083	0.4314	1
Brugia malayi	Cytochrome P450 family protein	0.0031	0.0987	0.2287
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0083	0.4314	1
Echinococcus granulosus	lamin dm0	0.0028	0.081	0.0868
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.081	0.1878
Echinococcus granulosus	ATP binding cassette sub family B	0.0031	0.1001	0.1365
Schistosoma mansoni	multidrug resistance protein	0.0083	0.4314	1
Trypanosoma cruzi	ABC transporter, mitochondrial, putative	0.0031	0.1001	0.2705
Leishmania major	p-glycoprotein	0.0083	0.4314	1
Trypanosoma brucei	multidrug resistance protein E	0.0053	0.2413	1
Plasmodium falciparum	multidrug resistance protein 1	0.0083	0.4314	1
Schistosoma mansoni	smdr2	0.0083	0.4314	1
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.081	0.081
Loa Loa (eye worm)	ABC transporter	0.0031	0.1001	0.1001
Brugia malayi	ABC transporter transmembrane region family protein	0.0031	0.1001	0.232
Loa Loa (eye worm)	ATP-binding cassette sub-family B member 2	0.0083	0.4314	0.4314
Brugia malayi	multidrug resistance protein 3	0.0083	0.4314	1
Echinococcus granulosus	multidrug resistance associated protein 1	0.0053	0.2413	0.5044
Trichomonas vaginalis	ABC transporter, putative	0.0083	0.4314	1
Schistosoma mansoni	multidrug resistance protein	0.0083	0.4314	1
Giardia lamblia	Multidrug resistance-associated protein 1	0.0053	0.2413	1
Entamoeba histolytica	P-glyco protein 6, putative	0.0083	0.4314	1
Loa Loa (eye worm)	inward rectifying k channel family protein 1	0.0174	1	1
Wolbachia endosymbiont of Brugia malayi	ABC-type protease secretion system, ATPase and permease component, AprD	0.0031	0.1001	0.5
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0083	0.4314	1
Loa Loa (eye worm)	ABC transporter transmembrane region family protein	0.0053	0.2413	0.2413
Brugia malayi	ABC transporter family protein	0.0083	0.4314	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0083	0.4314	1
Entamoeba histolytica	hypothetical protein	0.0053	0.2413	0.4376
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Entamoeba histolytica	P-glycoprotein-5	0.0083	0.4314	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.6718
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Plasmodium vivax	multidrug resistance protein 1, putative	0.0083	0.4314	1
Schistosoma mansoni	multidrug resistance protein	0.0053	0.2413	0.4573
Entamoeba histolytica	P-glycoprotein 6, putative	0.0031	0.1001	0.02
Giardia lamblia	Multidrug resistance-associated protein 1	0.0053	0.2413	1
Brugia malayi	multidrug resistance related protein 1	0.0053	0.2413	0.5593
Giardia lamblia	Multidrug resistance-associated protein 1	0.0052	0.2345	0.9544
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.6718
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Entamoeba histolytica	P-glycoprotein-1	0.0083	0.4314	1
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0054	0.2446	0.4475
Mycobacterium ulcerans	transmembrane ABC transporter ATP-binding protein	0.0031	0.1001	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.3164	0.3164
Trichomonas vaginalis	ATP-binding cassette transporter, putative	0.0083	0.4314	1
Trypanosoma brucei	p-glycoprotein	0.0053	0.2413	1
Trichomonas vaginalis	ABC transporter, putative	0.0083	0.4314	1
Mycobacterium leprae	PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER	0.0031	0.1001	0.5
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0083	0.4314	1
Brugia malayi	ABC transporter family protein	0.0031	0.1001	0.232
Brugia malayi	P-glycoprotein-like protein	0.0031	0.1001	0.232
Toxoplasma gondii	ABC transporter transmembrane region domain-containing protein	0.0083	0.4314	0.3682
Echinococcus multilocularis	multidrug resistance associated protein 7	0.0053	0.2413	0.5044
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Leishmania major	ATP-binding cassette protein subfamily B, member 2, putative	0.0083	0.4314	1
Giardia lamblia	ABC transporter, putative	0.0053	0.2413	1
Echinococcus multilocularis	lamin	0.0028	0.081	0.0868
Echinococcus multilocularis	ATP binding cassette sub family B	0.0031	0.1001	0.1365
Loa Loa (eye worm)	hypothetical protein	0.0174	1	1
Brugia malayi	ABC transporter	0.003	0.0933	0.2163
Echinococcus multilocularis	ATP binding cassette sub family B	0.0031	0.1001	0.1365
Trichomonas vaginalis	multidrug resistance protein 1, 2, putative	0.0083	0.4314	1
Brugia malayi	ABC transporter family protein	0.0031	0.1001	0.232
Trichomonas vaginalis	taga, putative	0.0083	0.4314	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1001	0.1001
Entamoeba histolytica	ATP-binding cassette protein, putative	0.0053	0.2413	0.4376
Echinococcus multilocularis	multidrug resistance protein 1	0.0083	0.4314	1
Echinococcus granulosus	ATP binding cassette sub family B	0.003	0.0933	0.1189
Schistosoma mansoni	ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7)	0.0031	0.1001	0.0544
Echinococcus multilocularis	ATP binding cassette subfamily B (MDR:TAP)	0.0083	0.4314	1
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.3164	0.6718
Leishmania major	ATP-binding cassette protein subfamily C, member 6, putative	0.0053	0.2413	0.4261
Schistosoma mansoni	multidrug resistance protein	0.003	0.0933	0.0351
Trichomonas vaginalis	ABC transporter, putative	0.0083	0.4314	1
Trichomonas vaginalis	lipid A export ATP-binding/permease protein msba, putative	0.0083	0.4314	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2345	0.2345
Brugia malayi	ABC transporter transmembrane region family protein	0.0053	0.2413	0.5593
Echinococcus multilocularis	multidrug resistance protein 1	0.0083	0.4314	1
Echinococcus granulosus	ATP binding cassette subfamily B MDR:TAP	0.0083	0.4314	1
Schistosoma mansoni	smdr1	0.0031	0.1001	0.0544

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 590 nM	cAMP stimulation in HEK293 cells transfected with human MC4R	ChEMBL.	16183282
EC50 (functional)	= 590 nM	cAMP stimulation in HEK293 cells transfected with human MC4R	ChEMBL.	16183282
Emax (functional)	= 54 %	cAMP stimulation in HEK293 cells transfected with human MC4R	ChEMBL.	16183282
Emax (functional)	= 54 %	cAMP stimulation in HEK293 cells transfected with human MC4R	ChEMBL.	16183282
Ki (binding)	= 120 nM	Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells	ChEMBL.	16183282
Ki (binding)	= 120 nM	Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells	ChEMBL.	16183282

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: CHEMBL197541

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 345660