TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 523.627 | Formula: C27H37N7O4
H donors: 3 H acceptors: 5 LogP: 1.99 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: O=C(OCc1ccccc1)NCCCCCn1nnnc1[C@H](NC(=O)C(N)(C)C)COCc1ccccc1
InChi: 1S/C27H37N7O4/c1-27(2,28)25(35)30-23(20-37-18-21-12-6-3-7-13-21)24-31-32-33-34(24)17-11-5-10-16-29-26(36)38-19-22-14-8-4-9-15-22/h3-4,6-9,12-15,23H,5,10-11,16-20,28H2,1-2H3,(H,29,36)(H,30,35)/t23-/m1/s1
InChiKey: ADRLGDSTSUIHQI-HSZRJFAPSA-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
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0021	0.0299	0.0223
Echinococcus granulosus	transmembrane protease serine 3	0.0021	0.0299	0.0299
Loa Loa (eye worm)	cytochrome P450	0.0063	0.2543	0.2497
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0063	0.2543	0.9114
Brugia malayi	hypothetical protein	0.003	0.0776	0.0704
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0063	0.2543	0.9114
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0063	0.2543	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.2761	0.2716
Brugia malayi	Presenilin family protein	0.0085	0.3723	0.3673
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0063	0.2543	0.9114
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0085	0.3723	0.8732
Brugia malayi	Trypsin family protein	0.0021	0.0299	0.0223
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Schistosoma mansoni	subfamily A22A unassigned peptidase (A22 family)	0.0085	0.3723	0.3673
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0078	0.0016
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0063	0.2543	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0063	0.2543	0.6677
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0063	0.2543	0.5
Brugia malayi	hypothetical protein	0.003	0.0776	0.0704
Brugia malayi	Presenilin spe-4	0.003	0.0776	0.0704
Leishmania major	cytochrome p450-like protein	0.0063	0.2543	0.6677
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0063	0.2543	0.683
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Schistosoma mansoni	hypothetical protein	0.0021	0.0299	0.0223
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0063	0.2543	0.5
Leishmania major	cytochrome p450-like protein	0.0067	0.2761	0.7291
Echinococcus multilocularis	lamin dm0	0.0017	0.0078	0.0078
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Loa Loa (eye worm)	intermediate filament protein	0.0017	0.0078	0.0016
Loa Loa (eye worm)	MH2 domain-containing protein	0.0074	0.3127	0.3084
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0063	0.2543	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Brugia malayi	Trypsin family protein	0.0021	0.0299	0.0223
Brugia malayi	Presenilin spe-4	0.003	0.0776	0.0704
Trypanosoma cruzi	UNC119	0.0018	0.0171	0.046
Brugia malayi	hypothetical protein	0.0091	0.406	0.4014
Trypanosoma brucei	Presenilin enhancer-2 subunit of gamma secretase, putative	0.0024	0.0469	0.1259
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0063	0.2543	0.9114
Onchocerca volvulus		0.0021	0.0299	1
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0063	0.2543	0.5
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0063	0.2543	0.9114
Trypanosoma brucei	presenilin-like aspartic peptidase, putative	0.0085	0.3723	1
Echinococcus multilocularis	enteropeptidase	0.0021	0.0299	0.0299
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0063	0.2543	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0063	0.2543	0.9114
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0063	0.2543	0.683
Trypanosoma brucei	cytochrome P450, putative	0.0067	0.2761	0.7416
Echinococcus multilocularis	presenilin	0.0085	0.3723	0.3723
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0085	0.3723	0.8732
Loa Loa (eye worm)	presenilin spe-4	0.003	0.0776	0.0719
Echinococcus granulosus	presenilin	0.0085	0.3723	0.3723
Echinococcus multilocularis	Mastin	0.0021	0.0299	0.0299
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0063	0.2543	0.5
Echinococcus multilocularis	gamma secretase subunit aph 1	0.0202	1	1
Trypanosoma brucei	UNC119	0.0018	0.0171	0.046
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0063	0.2543	0.5
Onchocerca volvulus		0.0021	0.0299	1
Echinococcus multilocularis		0.0063	0.2543	0.2543
Echinococcus granulosus	gamma secretase subunit aph 1	0.0202	1	1
Loa Loa (eye worm)	trypsin family protein	0.0021	0.0299	0.0239
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0063	0.2543	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0021	0.0299	0.0299
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0021	0.0299	0.0299
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0063	0.2543	0.5
Brugia malayi	hypothetical protein	0.0018	0.0171	0.0094
Brugia malayi	Cytochrome P450 family protein	0.0081	0.3492	0.3441
Echinococcus multilocularis	Nicastrin	0.0041	0.1398	0.1398
Brugia malayi	cytochrome P450	0.0063	0.2543	0.2484
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0063	0.2543	0.9114
Schistosoma mansoni	gamma-secretase subunit aph-1	0.0202	1	1
Echinococcus granulosus	lamin dm0	0.0017	0.0078	0.0078
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0063	0.2543	0.5
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Loa Loa (eye worm)	cytochrome P450 family protein	0.0081	0.3492	0.3452
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Echinococcus granulosus	Mastin	0.0021	0.0299	0.0299
Echinococcus granulosus	Nicastrin	0.0041	0.1398	0.1398
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0063	0.2543	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Trypanosoma brucei	Aph-1 protein, putative	0.0079	0.3401	0.9136
Loa Loa (eye worm)	gamma-secretase subunit pen-2	0.008	0.3444	0.3403
Echinococcus granulosus	lamin	0.0017	0.0078	0.0078
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Brugia malayi	Cytochrome P450 family protein	0.0067	0.2761	0.2704
Trichomonas vaginalis	Clan AD, family A22, presenilin-like aspartic peptidase	0.0085	0.3723	0.8732
Toxoplasma gondii	hypothetical protein	0.003	0.0776	0.1482
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0063	0.2543	0.9114
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0063	0.2543	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Leishmania major	presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative	0.0085	0.3723	1
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Loa Loa (eye worm)	cytochrome P450 family protein	0.0067	0.2761	0.2716
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Brugia malayi	hypothetical protein	0.0041	0.1398	0.1331
Echinococcus multilocularis	glycoprotein Antigen 5	0.0021	0.0299	0.0299
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0063	0.2543	0.9114
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0063	0.2543	0.9114
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0063	0.2543	0.9114
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Schistosoma mansoni	retinal rod rhodopsin-sensitive cgmp 3'5'-cyclic phosphodiesterase	0.0091	0.406	0.4014
Echinococcus granulosus	intermediate filament protein	0.0017	0.0078	0.0078
Echinococcus granulosus	enteropeptidase	0.0021	0.0299	0.0299
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0063	0.2543	1
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0063	0.2543	0.5
Loa Loa (eye worm)	gamma-secretase subunit aph-1	0.0202	1	1
Echinococcus multilocularis	transmembrane protease serine 3	0.0021	0.0299	0.0299
Echinococcus granulosus	presenilin enhancer 2	0.008	0.3444	0.3444
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0171	0.0111
Brugia malayi	MH2 domain containing protein	0.0074	0.3127	0.3073
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0063	0.2543	0.5
Echinococcus multilocularis	musashi	0.0017	0.0078	0.0078
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0063	0.2543	0.9114
Brugia malayi	Cytochrome P450 family protein	0.0067	0.2761	0.2704
Schistosoma mansoni	hypothetical protein	0.0021	0.0299	0.0223
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0063	0.2543	0.9114
Brugia malayi	hypothetical protein	0.003	0.0776	0.0704
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0085	0.3723	1
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0063	0.2543	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0063	0.2543	0.9114
Trypanosoma cruzi	Aph-1 protein, putative	0.0079	0.3401	0.9136
Echinococcus multilocularis	Nicastrin	0.0041	0.1398	0.1398
Onchocerca volvulus		0.0021	0.0299	1
Brugia malayi	Cytochrome P450 family protein	0.0063	0.2543	0.2484
Onchocerca volvulus		0.0021	0.0299	1
Echinococcus granulosus	cytochrome P450 2K1	0.0063	0.2543	0.2543
Brugia malayi	Trypsin family protein	0.0021	0.0299	0.0223
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0063	0.2543	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0067	0.2761	1
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0063	0.2543	0.9114
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0063	0.2543	0.5
Giardia lamblia	Hypothetical protein	0.0018	0.0171	0.5
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0063	0.2543	0.9114
Echinococcus multilocularis	lamin	0.0017	0.0078	0.0078
Brugia malayi	gamma-secretase subunit pen-2	0.008	0.3444	0.3393
Brugia malayi	hypothetical protein	0.0041	0.1398	0.1331
Brugia malayi	Presenilin spe-4	0.003	0.0776	0.0704
Onchocerca volvulus		0.0021	0.0299	1
Schistosoma mansoni	hypothetical protein	0.0063	0.2543	0.2484
Brugia malayi	Presenilin-like protein At2g29900	0.003	0.0776	0.0704
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0021	0.0299	0.0223
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0063	0.2543	0.683
Mycobacterium leprae	Conserved hypothetical protein	0.0063	0.2543	0.5
Schistosoma mansoni	cytochrome P450	0.0063	0.2543	0.2484
Trypanosoma cruzi	cytochrome P450, putative	0.0067	0.2761	0.7416
Brugia malayi	Trypsin-like protease protein 5	0.0021	0.0299	0.0223
Onchocerca volvulus		0.0021	0.0299	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0017	0.0078	0.0016
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0021	0.0299	0.0299
Trichomonas vaginalis	retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase, putative	0.0091	0.406	1
Leishmania major	cytochrome p450-like protein	0.0063	0.2543	0.6677
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0063	0.2543	0.683
Loa Loa (eye worm)	hypothetical protein	0.0091	0.406	0.4023
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0299
Trypanosoma cruzi	cytochrome P450, putative	0.0067	0.2761	0.7416
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0063	0.2543	0.9114
Trypanosoma cruzi	Aph-1 protein, putative	0.0079	0.3401	0.9136
Brugia malayi	hypothetical protein	0.0021	0.0299	0.0223
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0063	0.2543	0.9114
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0299	0.0239
Loa Loa (eye worm)	transcription factor SMAD2	0.0074	0.3127	0.3084
Schistosoma mansoni	hypothetical protein	0.0041	0.1398	0.1331
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0063	0.2543	0.9114
Echinococcus multilocularis	presenilin enhancer 2	0.008	0.3444	0.3444
Mycobacterium leprae	putative cytochrome p450	0.0063	0.2543	0.5
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0063	0.2543	0.9114
Trypanosoma cruzi	UNC119	0.0018	0.0171	0.046
Schistosoma mansoni	cercarial elastase (S01 family)	0.0021	0.0299	0.0223
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0063	0.2543	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0021	0.0299	0.0223
Loa Loa (eye worm)	hypothetical protein	0.0041	0.1398	0.1345
Trypanosoma cruzi	presenilin-like aspartic peptidase, putative	0.0085	0.3723	1
Echinococcus granulosus	glycoprotein Antigen 5	0.0021	0.0299	0.0299
Loa Loa (eye worm)	CYP4Cod1	0.0067	0.2761	0.2716
Brugia malayi	Trypsin family protein	0.0021	0.0299	0.0223
Entamoeba histolytica	presenilin 1 peptidase, putative	0.0085	0.3723	1
Leishmania major	hypothetical protein, conserved	0.0024	0.0469	0.0837

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 10 nM	Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay	ChEMBL.	17869100
EC50 (functional)	= 10 nM	Agonist activity at human GHS receptor expressed in H4 glioma cells assessed as intracellular calcium concentration by FLIPR assay	ChEMBL.	17869100
Ki (binding)	= 320 nM	Displacement of [125I]Ghrelin from human GHSR1a after 1 hr	ChEMBL.	17869100
Ki (binding)	= 320 nM	Displacement of [125I]Ghrelin from human GHSR1a after 1 hr	ChEMBL.	17869100

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: CHEMBL237926

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 444973