TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 477.557 | Formula: C22H35N7O5
H donors: 4 H acceptors: 6 LogP: -0.18 Rotable bonds: 17
Rule of 5 violations (Lipinski): 1
SMILES: OCCCCNC(=O)OCCn1nnnc1[C@H](NC(=O)C(N)(C)C)COCc1ccccc1C
InChi: 1S/C22H35N7O5/c1-16-8-4-5-9-17(16)14-33-15-18(25-20(31)22(2,3)23)19-26-27-28-29(19)11-13-34-21(32)24-10-6-7-12-30/h4-5,8-9,18,30H,6-7,10-15,23H2,1-3H3,(H,24,32)(H,25,31)/t18-/m1/s1
InChiKey: AXABYTPCUMEGOG-GOSISDBHSA-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	growth hormone secretagogue 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	rhodopsin-like orphan GPCR	growth hormone secretagogue receptor	289 aa	243 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.1289	0.1244
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0204	0.5668	1
Brugia malayi	RNA binding protein	0.0195	0.538	0.9465
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1052	0.1006
Echinococcus multilocularis	geminin	0.0349	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0609	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0065	0.149	0.2247
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0794	0.1322
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0065	0.149	0.2562
Echinococcus granulosus	tar DNA binding protein	0.0195	0.538	0.5356
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0609	0.0993
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0195	0.538	0.9487
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0609	0.5
Brugia malayi	beta-lactamase family protein	0.0035	0.0609	0.0612
Loa Loa (eye worm)	hypothetical protein	0.014	0.3734	0.6557
Brugia malayi	hypothetical protein	0.0146	0.3942	0.6797
Echinococcus granulosus	GPCR family 2	0.0065	0.149	0.1446
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0065	0.149	0.1446
Echinococcus granulosus	lamin	0.0027	0.0373	0.0324
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.021	0.021
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0609	1
Onchocerca volvulus		0.0146	0.3942	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0373	0.0574
Loa Loa (eye worm)	TAR-binding protein	0.0195	0.538	0.9487
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.1052	0.1006
Brugia malayi	Bromodomain containing protein	0.0073	0.1733	0.2698
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0993
Schistosoma mansoni	tar DNA-binding protein	0.0195	0.538	0.538
Onchocerca volvulus		0.0035	0.0609	0.066
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0609	0.0993
Onchocerca volvulus		0.0035	0.0609	0.066
Trichomonas vaginalis	esterase, putative	0.0035	0.0609	0.5
Schistosoma mansoni	hypothetical protein	0.0065	0.149	0.149
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0738	0.1224
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0609	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1052	0.1052
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0065	0.149	0.1446
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.6282	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0065	0.149	0.1446
Schistosoma mansoni	tar DNA-binding protein	0.0195	0.538	0.538
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0609	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0204	0.5668	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0609	0.0609
Mycobacterium ulcerans	aldehyde dehydrogenase	0.012	0.3152	1
Echinococcus multilocularis	zinc finger protein	0.0019	0.0124	0.0074
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0065	0.149	0.1446
Schistosoma mansoni	hypothetical protein	0.002	0.0155	0.0155
Brugia malayi	beta-lactamase family protein	0.0035	0.0609	0.0612
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0609	0.0561
Leishmania major	hypothetical protein, conserved	0.0035	0.0609	0.1931
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0373	0.0574
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1052	0.1006
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0993
Schistosoma mansoni	hypothetical protein	0.0065	0.149	0.149
Schistosoma mansoni	zinc finger protein	0.0019	0.0124	0.0124
Brugia malayi	beta-lactamase	0.0035	0.0609	0.0612
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0609	0.5
Schistosoma mansoni	aldehyde dehydrogenase	0.012	0.3152	0.3152
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0609	0.0561
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0609	0.0612
Schistosoma mansoni	hypothetical protein	0.0065	0.149	0.149
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.1052	0.1782
Loa Loa (eye worm)	hypothetical protein	0.0146	0.3942	0.6927
Brugia malayi	latrophilin 2 splice variant baaae	0.014	0.3734	0.6411
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0993
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0373	0.0373
Schistosoma mansoni	tar DNA-binding protein	0.0195	0.538	0.538
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.012	0.3152	0.3117
Schistosoma mansoni	tar DNA-binding protein	0.0195	0.538	0.538
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0993
Loa Loa (eye worm)	hypothetical protein	0.0204	0.5668	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0609	1
Schistosoma mansoni	bromodomain containing protein	0.0061	0.1393	0.1393
Schistosoma mansoni	hypothetical protein	0.0065	0.149	0.149
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0373	0.0574
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0599	0.0551
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0609	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.012	0.3152	1
Loa Loa (eye worm)	hypothetical protein	0.0065	0.149	0.2562
Brugia malayi	TAR-binding protein	0.0195	0.538	0.9465
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.012	0.3152	0.4483
Echinococcus granulosus	zinc finger protein	0.0019	0.0124	0.0074
Toxoplasma gondii	aldehyde dehydrogenase	0.012	0.3152	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0204	0.5668	1
Brugia malayi	RNA recognition motif domain containing protein	0.0195	0.538	0.9465
Schistosoma mansoni	lamin	0.0027	0.0373	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0993
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.1052	0.1435
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0051	0.0051
Onchocerca volvulus		0.0035	0.0609	0.066
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0609	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1052	0.1052
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.012	0.3152	0.3117
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0051	0.0051
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.021	0.016
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0051	0.0051
Echinococcus multilocularis	GPCR, family 2	0.0065	0.149	0.1446
Schistosoma mansoni	tar DNA-binding protein	0.0195	0.538	0.538
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.1289	0.1244
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0609	0.5
Echinococcus multilocularis	musashi	0.0027	0.0373	0.0324
Brugia malayi	Bromodomain containing protein	0.0037	0.0668	0.0721
Schistosoma mansoni	hypothetical protein	0.0349	1	1
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0069	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0037	0.067	0.1101
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0609	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0599	0.0551
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0609	0.0609
Schistosoma mansoni	hypothetical protein	0.014	0.3734	0.3734
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0358	0.0547
Schistosoma mansoni	aldehyde dehydrogenase	0.012	0.3152	0.3152
Schistosoma mansoni	lamin	0.0027	0.0373	0.0373
Brugia malayi	intermediate filament protein	0.0027	0.0373	0.0175
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.1052	0.1052
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0609	0.0993
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.1052	0.1006
Echinococcus multilocularis	lamin	0.0027	0.0373	0.0324
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.021	0.016
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1609	0.2773
Mycobacterium ulcerans	aldehyde dehydrogenase	0.012	0.3152	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0051	0.0051
Echinococcus multilocularis	tar DNA binding protein	0.0195	0.538	0.5356
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0065	0.149	0.2247
Echinococcus multilocularis	lamin dm0	0.0027	0.0373	0.0324
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0373	0.0175
Echinococcus granulosus	intermediate filament protein	0.0027	0.0373	0.0324
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0155	0.0185
Schistosoma mansoni	hypothetical protein	0.0349	1	1
Echinococcus granulosus	lamin dm0	0.0027	0.0373	0.0324
Loa Loa (eye worm)	RNA binding protein	0.0195	0.538	0.9487
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.012	0.3152	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 1441 %	Increase of growth hormone release in rat plasma at 1.74 umol/kg, iv after 15 mins by radioimmunoassay relative to control	ChEMBL.	18295486
EC50 (functional)	= 0.51 nM	Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay	ChEMBL.	18295486
EC50 (functional)	= 0.51 nM	Inhibition of human growth hormone secretagogue receptor assessed as measuring intracellular calcium level by FLIPR assay	ChEMBL.	18295486

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: CHEMBL404354

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 507519