TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.623 | Formula: C26H33N3O4S
H donors: 2 H acceptors: 3 LogP: 1.21 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@H](NC(=O)C(N)(C)C)COCc1ccccc1)N1CCC2(CC1)CS(=O)c1c2cccc1
InChi: 1S/C26H33N3O4S/c1-25(2,27)24(31)28-21(17-33-16-19-8-4-3-5-9-19)23(30)29-14-12-26(13-15-29)18-34(32)22-11-7-6-10-20(22)26/h3-11,21H,12-18,27H2,1-2H3,(H,28,31)/t21-,34?/m1/s1
InChiKey: WOUGJKDMKNEXFC-VZESWDRUSA-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
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0275	0.0275
Loa Loa (eye worm)	MH1 domain-containing protein	0.0049	0.0231	0.0231
Echinococcus granulosus	thymidylate synthase	0.1301	1	1
Mycobacterium ulcerans	glutaminase	0.028	0.2035	0.2035
Echinococcus granulosus	tumor protein p63	0.0368	0.2719	0.2705
Loa Loa (eye worm)	glutaminase 2	0.028	0.2035	0.2035
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0283	0.0283
Leishmania major	trypanothione reductase	0.005	0.0242	0.0192
Mycobacterium ulcerans	thymidylate synthase	0.1301	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.0388	0.0368
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.0388	0.0388
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1301	1	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0049	0.0231	0.0211
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0049	0.0231	0.0211
Brugia malayi	MH2 domain containing protein	0.0049	0.0231	0.0211
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0129	0.0857	0.0839
Echinococcus multilocularis	thioredoxin glutathione reductase	0.005	0.0242	0.0222
Schistosoma mansoni	hypothetical protein	0.0129	0.0857	0.0839
Loa Loa (eye worm)	thymidylate synthase	0.1301	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0051	0.0051
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0115	0.0744	0.0744
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1301	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0127	0.0844	0.0844
Trichomonas vaginalis	conserved hypothetical protein	0.0619	0.4678	1
Echinococcus granulosus	smad	0.0049	0.0231	0.0211
Echinococcus multilocularis	thyroid hormone receptor alpha	0.014	0.0938	0.092
Loa Loa (eye worm)	nuclear factor I	0.0027	0.0061	0.0061
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0051	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0022	0.002	0.002
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0051	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0051	0.0031
Echinococcus multilocularis	musashi	0.0056	0.0283	0.0264
Plasmodium vivax	thioredoxin reductase, putative	0.005	0.0242	0.0242
Echinococcus granulosus	intermediate filament protein	0.0056	0.0283	0.0264
Loa Loa (eye worm)	thioredoxin reductase	0.005	0.0242	0.0242
Loa Loa (eye worm)	transcription factor SMAD2	0.0718	0.545	0.545
Mycobacterium tuberculosis	Probable dehydrogenase	0.0115	0.0744	0.0744
Brugia malayi	Intermediate filament tail domain containing protein	0.0056	0.0283	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0051	0.0051
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1301	1	1
Schistosoma mansoni	intermediate filament proteins	0.0056	0.0283	0.0264
Brugia malayi	TAR-binding protein	0.0069	0.0388	0.0368
Schistosoma mansoni	smad	0.0049	0.0231	0.0211
Brugia malayi	MH1 domain containing protein	0.0049	0.0231	0.0211
Schistosoma mansoni	Smad4	0.0049	0.0231	0.0211
Brugia malayi	glutaminase DH11.1	0.028	0.2035	0.2019
Plasmodium falciparum	thioredoxin reductase	0.005	0.0242	0.0242
Echinococcus multilocularis	lamin	0.0056	0.0283	0.0264
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0129	0.0857	0.0839
Brugia malayi	cytoplasmic intermediate filament protein	0.003	0.0082	0.0062
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0059	0.0059
Echinococcus multilocularis	smad	0.0049	0.0231	0.0211
Echinococcus multilocularis	lamin dm0	0.0056	0.0283	0.0264
Schistosoma mansoni	lamin	0.0056	0.0283	0.0264
Onchocerca volvulus		0.0056	0.0283	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0051	0.0051
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0051	0.0051
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0051	0.5
Mycobacterium tuberculosis	Hypothetical protein	0.0619	0.4678	0.4678
Brugia malayi	MH2 domain containing protein	0.0049	0.0231	0.0211
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0027	0.0059	0.0039
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0115	0.0744	0.0744
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0051	0.0051
Schistosoma mansoni	thyroid hormone receptor	0.014	0.0938	0.092
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0051	0.0051
Echinococcus granulosus	mothers against decapentaplegic 5	0.0049	0.0231	0.0211
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0388	0.0368
Loa Loa (eye worm)	MH2 domain-containing protein	0.0049	0.0231	0.0231
Brugia malayi	MH1 domain containing protein	0.0027	0.0061	0.0041
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0051	0.0051
Brugia malayi	hypothetical protein	0.0619	0.4678	0.4668
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0127	0.0844	0.0844
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1301	1	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0051	0.0051
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0027	0.0059	0.0039
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1301	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0619	0.4678	0.4547
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.0388	0.0368
Plasmodium falciparum	glutathione reductase	0.005	0.0242	0.0242
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0388	0.0368
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0388	0.0368
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1301	1	1
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0231	0.0211
Brugia malayi	MH2 domain containing protein	0.0718	0.545	0.544
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0051	0.0051
Loa Loa (eye worm)	MH1 domain-containing protein	0.0022	0.002	0.002
Brugia malayi	intermediate filament protein	0.0056	0.0283	0.0264
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.0388	0.0388
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0051	0.0051
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0049	0.0231	0.0211
Loa Loa (eye worm)	glutathione reductase	0.005	0.0242	0.0242
Loa Loa (eye worm)	MH2 domain-containing protein	0.0718	0.545	0.545
Loa Loa (eye worm)	glutaminase	0.028	0.2035	0.2035
Schistosoma mansoni	glutaminase	0.028	0.2035	0.2019
Loa Loa (eye worm)	RNA binding protein	0.0069	0.0388	0.0388
Brugia malayi	MH1 domain containing protein	0.0027	0.0061	0.0041
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0388	0.0368
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0051	0.0051
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1301	1	1
Brugia malayi	Thioredoxin reductase	0.005	0.0242	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0061	0.0061
Echinococcus multilocularis	tumor protein p63	0.0368	0.2719	0.2705
Loa Loa (eye worm)	Smad1	0.0049	0.0231	0.0231
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1301	1	1
Onchocerca volvulus		0.0056	0.0283	0.0264
Echinococcus granulosus	lamin dm0	0.0056	0.0283	0.0264
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0127	0.0844	0.0797
Loa Loa (eye worm)	intermediate filament protein	0.0056	0.0283	0.0283
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0231	0.0211
Echinococcus granulosus	lamin	0.0056	0.0283	0.0264
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0115	0.0744	0.0744
Brugia malayi	glutathione reductase	0.005	0.0242	0.0222
Loa Loa (eye worm)	hypothetical protein	0.0054	0.027	0.027
Schistosoma mansoni	smad1 5 8 and	0.0049	0.0231	0.0211
Schistosoma mansoni	lamin	0.0056	0.0283	0.0264
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0115	0.0744	0.0696
Mycobacterium tuberculosis	Probable reductase	0.0115	0.0744	0.0744
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1301	1	1
Onchocerca volvulus		0.1301	1	1
Echinococcus granulosus	thioredoxin glutathione reductase	0.005	0.0242	0.0222
Echinococcus granulosus	tar DNA binding protein	0.0069	0.0388	0.0368
Echinococcus multilocularis	thymidylate synthase	0.1301	1	1
Brugia malayi	Smad1	0.0049	0.0231	0.0211
Schistosoma mansoni	thyroid hormone receptor	0.014	0.0938	0.092
Onchocerca volvulus		0.0026	0.0051	0.0031
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0051	0.0051
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0022	0.002	0.002
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0049	0.0231	0.0211
Schistosoma mansoni	cellular tumor antigen P53	0.0054	0.027	0.025
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0051	0.0051
Echinococcus multilocularis	Smad4	0.0049	0.0231	0.0211
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0056	0.0283	0.0283
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.005	0.0242	0.0242
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.003	0.0082	0.0082
Brugia malayi	MH1 domain containing protein	0.0049	0.0231	0.0211
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0127	0.0844	0.0844
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0051	0.0031
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0051	0.0031
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0115	0.0744	0.0744
Onchocerca volvulus		0.0054	0.027	0.025
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.0388	0.0368
Brugia malayi	RNA binding protein	0.0069	0.0388	0.0368
Plasmodium vivax	glutathione reductase, putative	0.005	0.0242	0.0242
Echinococcus granulosus	Smad4	0.0049	0.0231	0.0211

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= -8.07	Activity at human GHS-R1a receptor in rat pitutary cells assessed as GH release	ChEMBL.	16722627
EC50 (functional)	= -8.07	Agonist activity at human GHS-R1	ChEMBL.	17329109
EC50 (binding)	= 8.5 nM	Activity at human GHS-R1a receptor in rat pitutary cells assessed as GH release	ChEMBL.	16722627
EC50 (functional)	= 8.5 nM	Agonist activity at human GHS-R1	ChEMBL.	17329109

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: CHEMBL1161826

Bibliographic References

2 literature references were 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 1139916