TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 615.208 | Formula: C35H43ClN6O2
H donors: 3 H acceptors: 2 LogP: 3.98 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)C[C@H](C(=O)N1CCN(CC1)c1ccccc1CN1CCNCCC1)NC(=O)[C@@H]1NCc2c(C1)cccc2
InChi: 1S/C35H43ClN6O2/c36-30-12-10-26(11-13-30)22-32(39-34(43)31-23-27-6-1-2-7-28(27)24-38-31)35(44)42-20-18-41(19-21-42)33-9-4-3-8-29(33)25-40-16-5-14-37-15-17-40/h1-4,6-13,31-32,37-38H,5,14-25H2,(H,39,43)/t31-,32-/m1/s1
InChiKey: JJAKXQWLCFCBQT-ROJLCIKYSA-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
Trichomonas vaginalis	heat shock protein, putative	0.0034	0.1352	0.1248
Trichomonas vaginalis	heat shock protein, putative	0.0047	0.2126	0.3618
Schistosoma mansoni	endoplasmin	0.0047	0.2126	0.5133
Echinococcus granulosus	heat shock protein 90	0.004	0.1718	0.4081
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0856	0.1473
Trypanosoma cruzi	DNA polymerase eta, putative	0.0081	0.4142	0.9825
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0277	0.0657
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0031	0.1179	0.2799
Trypanosoma cruzi	PAB1-binding protein , putative	0.0026	0.0856	0.1473
Entamoeba histolytica	heat shock protein 90, putative	0.0047	0.2126	0.6796
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0054	0.2573	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0054	0.2573	0.2755
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0277	0.0657
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.6657	0.7656
Plasmodium vivax	DNA repair protein REV1, putative	0.0017	0.0318	0.0043
Plasmodium vivax	heat shock protein 90, putative	0.0031	0.1179	0.0928
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0277	0.0657
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0031	0.1179	0.2799
Brugia malayi	hypothetical protein	0.0155	0.8611	1
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Toxoplasma gondii	heat shock protein 75, putative	0.0031	0.1179	0.0928
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Trypanosoma brucei	DNA polymerase eta, putative	0.0081	0.4142	0.9825
Schistosoma mansoni	DNA polymerase IV / kappa	0.0017	0.0318	0.0768
Mycobacterium ulcerans	DNA polymerase IV	0.0082	0.421	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0043	0.1887	0.1656
Echinococcus granulosus	dna polymerase eta	0.0081	0.4142	0.9837
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Trypanosoma cruzi	DNA damage repair protein, putative	0.0017	0.0318	0.0105
Entamoeba histolytica	hypothetical protein	0.0037	0.152	0.2446
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1964	0.429
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0054	0.2573	0.6212
Trichomonas vaginalis	endoplasmin, putative	0.0034	0.1352	0.1248
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0082	0.421	1
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma brucei	heat shock protein 90, putative	0.0047	0.2126	0.4701
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1956	0.2015
Trypanosoma cruzi	heat shock protein, putative	0.0031	0.1179	0.2293
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0047	0.2126	0.6794
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0054	0.2573	0.8496
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0061	0.2979	1
Giardia lamblia	Grp94/Hsp90	0.0044	0.1953	0.6143
Trichomonas vaginalis	heat shock protein, putative	0.004	0.1718	0.237
Schistosoma mansoni	endoplasmin	0.0047	0.2126	0.5133
Trypanosoma brucei	hypothetical protein, conserved	0.0017	0.0318	0.0105
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Loa Loa (eye worm)	endoplasmin	0.0047	0.2126	0.2219
Trypanosoma cruzi	heat shock protein 85, putative	0.0047	0.2126	0.4701
Trypanosoma brucei	DNA damage repair protein, putative	0.0017	0.0318	0.0105
Mycobacterium ulcerans	DNA polymerase IV	0.0082	0.421	1
Trypanosoma cruzi	heat shock protein 90, putative	0.004	0.1718	0.3664
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1964	0.429
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Entamoeba histolytica	hypothetical protein	0.0037	0.152	0.2446
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0044	0.1953	0.4336
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.2979	0.6869
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Leishmania major	DNA polymerase kappa, putative	0.0017	0.0318	0.0107
Trypanosoma brucei	unspecified product	0.0075	0.3804	0.8967
Leishmania major	hypothetical protein, conserved	0.0026	0.0856	0.1499
Treponema pallidum	heat shock protein 90	0.0044	0.1953	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0061	0.2979	0.6992
Entamoeba histolytica	hypothetical protein	0.0037	0.152	0.2446
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.6657	0.7656
Leishmania major	heat shock protein, putative	0.0031	0.1179	0.2333
Trypanosoma cruzi	heat shock protein 90, putative	0.0047	0.2126	0.4701
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0054	0.2573	0.611
Trypanosoma cruzi	heat shock protein 85, putative	0.004	0.1718	0.3664
Trypanosoma cruzi	heat shock protein 85, putative	0.0047	0.2126	0.4701
Leishmania major	DNA polymerase kappa, putative	0.0061	0.2979	0.6992
Brugia malayi	MH2 domain containing protein	0.0123	0.6657	0.7656
Echinococcus multilocularis	dna polymerase eta	0.0081	0.4142	0.9837
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0856	0.0596
Trichomonas vaginalis	heat shock protein, putative	0.0044	0.1953	0.3087
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Loa Loa (eye worm)	heat shock protein 90	0.0047	0.2126	0.2219
Plasmodium vivax	endoplasmin, putative	0.0047	0.2126	0.1902
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma cruzi	heat shock protein 90, putative	0.002	0.0485	0.053
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.152	0.3609
Trypanosoma cruzi	DNA damage repair protein, putative	0.0017	0.0318	0.0105
Schistosoma mansoni	heat shock protein	0.0047	0.2126	0.5133
Echinococcus multilocularis	heat shock protein	0.0047	0.2126	0.5049
Trypanosoma cruzi	heat shock protein 85, putative	0.0047	0.2126	0.4701
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.421	1
Mycobacterium ulcerans	heat shock protein 90	0.0044	0.1953	0.4199
Plasmodium vivax	ataxin-2 like protein, putative	0.0026	0.0856	0.0596
Loa Loa (eye worm)	hypothetical protein	0.0081	0.4142	0.4637
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.152	0.3609
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0277	0.0657
Entamoeba histolytica	heat shock protein 90, putative	0.0047	0.2126	0.6796
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0054	0.2573	0.611
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0277	0.0657
Leishmania major	DNA polymerase eta, putative	0.0043	0.1887	0.4167
Plasmodium falciparum	heat shock protein 90, putative	0.0027	0.0944	0.0686
Brugia malayi	ImpB/MucB/SamB family protein	0.0081	0.4142	0.4637
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Trichomonas vaginalis	heat shock protein, putative	0.0044	0.1953	0.3087
Echinococcus granulosus	heat shock protein	0.0047	0.2126	0.5049
Echinococcus granulosus	heat shock protein 90	0.0047	0.2126	0.5049
Trypanosoma brucei	DNA damage repair protein, putative	0.0017	0.0318	0.0105
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Plasmodium falciparum	heat shock protein 90	0.0047	0.2126	0.1902
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0856	0.0695
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.421	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0017	0.0318	0.0043
Loa Loa (eye worm)	heat shock protein 75	0.0031	0.1179	0.1082
Echinococcus multilocularis	heat shock protein 90	0.004	0.1718	0.4081
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1956	0.4269
Trypanosoma brucei	Heat shock protein 83, putative	0.0047	0.2126	0.4701
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Echinococcus granulosus	endoplasmin	0.0044	0.1953	0.4637
Schistosoma mansoni	DNA polymerase eta	0.0081	0.4142	1
Toxoplasma gondii	heat shock protein 90, putative	0.0047	0.2126	0.1902
Trypanosoma brucei	unspecified product	0.0038	0.1558	0.3257
Trypanosoma brucei	heat shock protein 90, putative	0.0047	0.2126	0.4701
Plasmodium falciparum	ataxin-2 like protein, putative	0.0026	0.0856	0.0596
Brugia malayi	Hsp90 protein	0.0031	0.1179	0.1082
Trypanosoma brucei	chrX additional, unordered contigs	0.0017	0.0318	0.0105
Schistosoma mansoni	heat shock protein	0.0031	0.1179	0.2846
Leishmania major	DNA polymerase eta, putative	0.0081	0.4142	1
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Leishmania major	DNA damage repair protein, putative	0.0017	0.0318	0.0107
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1956	0.4269
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0024	0.0725	0.0461
Onchocerca volvulus		0.0155	0.8611	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0318	0.0105
Echinococcus multilocularis	endoplasmin	0.0044	0.1953	0.4637
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0054	0.2573	0.6212
Brugia malayi	polk-prov protein	0.0044	0.1956	0.2015
Trichomonas vaginalis	DNA polymerase eta, putative	0.0082	0.421	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.2573	0.2755
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0856	0.1473
Echinococcus multilocularis	heat shock protein 90	0.0047	0.2126	0.5049
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0277	0.0668
Giardia lamblia	Heat shock protein HSP 90-alpha	0.004	0.1718	0.5262
Echinococcus granulosus	dna polymerase kappa	0.0082	0.421	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0047	0.2126	0.4701
Trypanosoma brucei	DNA polymerase IV, putative	0.0075	0.3804	0.8967
Echinococcus multilocularis	dna polymerase kappa	0.0082	0.421	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.1964	0.429
Toxoplasma gondii	heat shock protein HSP90	0.0047	0.2126	0.1902
Brugia malayi	hypothetical protein	0.0037	0.152	0.1491
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.004	0.1718	0.4081
Trypanosoma cruzi	hypothetical protein, conserved	0.0017	0.0318	0.0105
Toxoplasma gondii	Hsp90 domain-containing protein	0.0178	1	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0044	0.1953	0.5
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0044	0.1953	0.5
Loa Loa (eye worm)	hypothetical protein	0.0155	0.8611	1
Schistosoma mansoni	heat shock protein	0.0047	0.2126	0.5133
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.152	0.3669
Trypanosoma cruzi	DNA polymerase eta, putative	0.0043	0.1887	0.4094
Trypanosoma brucei	DNA polymerase IV, putative	0.0082	0.421	1
Plasmodium falciparum	DNA repair protein REV1, putative	0.0017	0.0318	0.0043
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Schistosoma mansoni	hypothetical protein	0.0037	0.152	0.3669
Trypanosoma brucei	heat shock protein, putative	0.0047	0.2126	0.4701
Plasmodium vivax	heat shock protein, putative	0.0178	1	1
Brugia malayi	Endoplasmin precursor	0.0047	0.2126	0.2219
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0277	0.0657
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Toxoplasma gondii	LsmAD domain-containing protein	0.0026	0.0856	0.0596
Leishmania major	heat shock protein 83-1	0.0047	0.2126	0.4785
Trypanosoma brucei	hypothetical protein, conserved	0.0017	0.0318	0.0105
Entamoeba histolytica	hypothetical protein	0.0037	0.152	0.2446
Brugia malayi	heat shock protein 90	0.0047	0.2126	0.2219
Trypanosoma brucei	unspecified product	0.0038	0.1558	0.3257
Trypanosoma brucei	DNA polymerase IV, putative	0.0082	0.421	1
Plasmodium vivax	heat shock protein 86, putative	0.0047	0.2126	0.1902
Brugia malayi	hypothetical protein	0.0026	0.0856	0.0695
Plasmodium falciparum	endoplasmin, putative	0.0034	0.1352	0.1106
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.421	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0044	0.1953	0.6202
Giardia lamblia	DINP protein human, muc B family	0.0061	0.2979	1
Trypanosoma brucei	heat shock protein 84, putative	0.0031	0.1179	0.2293
Brugia malayi	hypothetical protein	0.0017	0.0306	0.0035

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 210 nM	Antagonist activity towards alpha-MSH stimulated accumulation of cAMP in HEK 293 cells	ChEMBL.	15664867
IA (binding)	> 80 %	Intrinsic activity towards human melanocortin 4 receptor expressed in HEK 293 cells expressed as % of alpha-MSH	ChEMBL.	15664867
Ki (binding)	= 78 nM	Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cells using [125I]-NDP-MSH	ChEMBL.	15664867

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15664867

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: CHEMBL2113023

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 931795