TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 478.606 | Formula: C26H30N4O3S
H donors: 1 H acceptors: 3 LogP: 3.56 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2CCN(c2cc1N1C[C@H](C)N[C@@H](C1)C)S(=O)(=O)c1ccc(cc1)c1ccccn1
InChi: 1S/C26H30N4O3S/c1-18-16-29(17-19(2)28-18)25-15-24-21(14-26(25)33-3)11-13-30(24)34(31,32)22-9-7-20(8-10-22)23-6-4-5-12-27-23/h4-10,12,14-15,18-19,28H,11,13,16-17H2,1-3H3/t18-,19+
InChiKey: PNDBFVVDFAJBCK-KDURUIRLSA-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
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0	0.5
Loa Loa (eye worm)	hexokinase	0.0027	0.0356	0.0886
Trypanosoma brucei	hexokinase	0.0088	0.4019	1
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0401	0.0998
Entamoeba histolytica	hexokinase 1	0.0088	0.4019	1
Brugia malayi	Hexokinase family protein	0.0056	0.2043	0.5082
Schistosoma mansoni	hexokinase	0.0088	0.4019	0.4019
Echinococcus multilocularis	hexokinase	0.0088	0.4019	0.4019
Trypanosoma brucei	hexokinase	0.0088	0.4019	1
Loa Loa (eye worm)	hexokinase	0.0056	0.2043	0.5082
Toxoplasma gondii	hexokinase	0.0088	0.4019	0.5
Echinococcus granulosus	hexokinase	0.0088	0.4019	0.4019
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0	0.5
Trypanosoma cruzi	hexokinase, putative	0.0088	0.4019	1
Echinococcus multilocularis	hexokinase	0.0088	0.4019	0.4019
Echinococcus granulosus	hexokinase	0.0088	0.4019	0.4019
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0	0.5
Trypanosoma cruzi	hexokinase, putative	0.0088	0.4019	1
Loa Loa (eye worm)	hexokinase type II	0.0088	0.4019	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0	0.5
Onchocerca volvulus		0.0088	0.4019	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0	0.5
Echinococcus multilocularis	hexokinase	0.0088	0.4019	0.4019
Echinococcus multilocularis	hexokinase type 2	0.0088	0.4019	0.4019
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0401	0.0998
Giardia lamblia	DINP protein human, muc B family	0.0021	0	0.5
Brugia malayi	Hexokinase family protein	0.0027	0.0356	0.0886
Leishmania major	hexokinase, putative	0.0088	0.4019	1
Brugia malayi	hexokinase type II	0.0028	0.0401	0.0998
Echinococcus granulosus	hexokinase type 2	0.0088	0.4019	0.4019
Loa Loa (eye worm)	hexokinase	0.0088	0.4019	1
Echinococcus multilocularis	geminin	0.0188	1	1
Treponema pallidum	hexokinase (hxk)	0.0088	0.4019	0.5
Onchocerca volvulus		0.0088	0.4019	1
Trypanosoma brucei	hexokinase, putative	0.0088	0.4019	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0	0.5
Loa Loa (eye worm)	hexokinase	0.0088	0.4019	1
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Plasmodium vivax	hexokinase, putative	0.0088	0.4019	0.5
Schistosoma mansoni	hypothetical protein	0.0188	1	1
Entamoeba histolytica	hexokinase 2	0.0088	0.4019	1
Brugia malayi	Hexokinase family protein	0.0088	0.4019	1
Echinococcus granulosus	hexokinase	0.0088	0.4019	0.4019
Plasmodium falciparum	hexokinase	0.0088	0.4019	0.5
Onchocerca volvulus		0.0088	0.4019	1
Brugia malayi	hexokinase	0.0088	0.4019	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.2333	0.5804
Leishmania major	hexokinase, putative	0.0088	0.4019	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= -9.7	Agonist activity at GSHR by FLIPR assay	ChEMBL.	17942309
Intrinsic activity (functional)	= 1.1	Intrinsic activity at GSHR relative to human ghrelin	ChEMBL.	17942309
Intrinsic activity (functional)	= 1.1	Intrinsic activity at GSHR relative to human ghrelin	ChEMBL.	17942309
Log EC50 (functional)	= 9.7	Agonist activity at GSHR by FLIPR assay	ChEMBL.	17942309

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: CHEMBL401134

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 500677