TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 538.677 | Formula: C34H38N2O4
H donors: 1 H acceptors: 2 LogP: 6.21 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)C1=C(C[C@H]2N([C@@H]1CC2)C(=O)NCc1ccc(cc1)C(C)(C)C)c1ccc(cc1)OCc1ccccc1
InChi: 1S/C34H38N2O4/c1-34(2,3)26-14-10-23(11-15-26)21-35-33(38)36-27-16-19-30(36)31(32(37)39-4)29(20-27)25-12-17-28(18-13-25)40-22-24-8-6-5-7-9-24/h5-15,17-18,27,30H,16,19-22H2,1-4H3,(H,35,38)/t27-,30+/m0/s1
InChiKey: UTVROGHIOKBRDP-BHBYDHKZSA-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No 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
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1237	0.2904	1
Trypanosoma cruzi	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1237	0.2904	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0087	0.0147	0.5673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Echinococcus granulosus	GTPase activating Rap:RanGAP domain 3	0.1237	0.2904	0.2914
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4327
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0045	0.0047	0.1395
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0094	0.0094
Schistosoma mansoni	hypothetical protein	0.007	0.0108	0.0108
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0134	0.026	0.0895
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.0108	0.0153
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Schistosoma mansoni	serine/threonine protein kinase	0.1252	0.294	0.294
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0106	0.0195	0.067
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0114	0.0213	0.8197
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0194	0.7477
Echinococcus multilocularis		0.296	0.7036	1
Trypanosoma cruzi	target of rapamycin kinase 3	0.0106	0.0195	0.067
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0012	0.5
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0045	0.0047	0.0161
Schistosoma mansoni	protein kinase	0.1252	0.294	0.294
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0012	0.0042
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0002	0.0002
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0134	0.026	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0005	0.0005
Echinococcus granulosus	Serine/threonine-protein kinase Genghis Khan	0.1252	0.294	0.2951
Schistosoma mansoni	lamin	0.0026	0.0002	0.0002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.009	0.0154	0.594
Brugia malayi	RNA recognition motif domain containing protein	0.0065	0.0094	0.0094
Brugia malayi	hypothetical protein	0.003	0.0012	0.0012
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0002	0.0002
Schistosoma mansoni	rap gtpase-activating protein	0.1237	0.2904	0.2904
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0002	0.0002
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0094	0.0094
Brugia malayi	hypothetical protein	0.007	0.0108	0.0108
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0134	0.026	1
Echinococcus granulosus	protein kinase	0.296	0.7036	0.7061
Loa Loa (eye worm)	hypothetical protein	0.1237	0.2904	0.2914
Brugia malayi	intermediate filament protein	0.0026	0.0002	0.0002
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0084	0.0084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0047	0.1803
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0045	0.0047	0.0161
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0134	0.026	0.026
Loa Loa (eye worm)	MH2 domain-containing protein	0.0239	0.0512	0.0514
Schistosoma mansoni	serine/threonine protein kinase	0.1252	0.294	0.294
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0194	0.7477
Loa Loa (eye worm)	hypothetical protein	0.1237	0.2904	0.2914
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0012	0.0042
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0012	0.0694
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0045	0.0047	0.0047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4316
Trichomonas vaginalis	conserved hypothetical protein	0.0028	0.0007	0.0266
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0047	0.1803
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1252	0.294	0.2951
Brugia malayi	hypothetical protein	0.1237	0.2904	0.2904
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0134	0.026	0.0895
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0131	0.5037
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0106	0.0195	0.7362
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0129	0.4963
Entamoeba histolytica	hypothetical protein	0.007	0.0108	0.4152
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0094	0.0094
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0134	0.026	0.0261
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0002	0.0002
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0012	0.5
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0056	0.0073	0.025
Echinococcus multilocularis	tumor protein p63	0.0345	0.0767	0.109
Echinococcus granulosus	serine:threonine protein kinase mig 15	0.4181	0.9964	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0002	0.0002
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0134	0.026	0.0895
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0012	0.0042
Echinococcus granulosus	mitogen activated protein kinase kinase kinase	0.1252	0.294	0.2951
Schistosoma mansoni	microtubule-associated protein tau	0.2053	0.4862	0.4862
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0045	0.0047	0.0047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0079	0.0129	0.4963
Schistosoma mansoni	vam6/vps39 related	0.1237	0.2904	0.2904
Brugia malayi	Temporarily assigned gene name protein 59	0.1237	0.2904	0.2904
Entamoeba histolytica	hypothetical protein	0.007	0.0108	0.4152
Loa Loa (eye worm)	hypothetical protein	0.003	0.0012	0.0012
Loa Loa (eye worm)	hypothetical protein	0.4181	0.9964	1
Echinococcus granulosus	Vam6:Vps39 protein	0.1237	0.2904	0.2914
Entamoeba histolytica	hypothetical protein	0.007	0.0108	0.4152
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0028	0.0007	0.039
Echinococcus granulosus	tumor protein p63	0.0345	0.0767	0.077
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0038	0.0038
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0012	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.026	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0045	0.0047	0.0047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0047	0.1803
Loa Loa (eye worm)	hypothetical protein	0.0051	0.006	0.0061
Loa Loa (eye worm)	TAR-binding protein	0.0065	0.0094	0.0095
Loa Loa (eye worm)	phosphatidylinositol 3	0.0134	0.026	0.0261
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0094	0.0094
Onchocerca volvulus		0.1237	0.2904	1
Trypanosoma brucei	Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative	0.1237	0.2904	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0239	0.0512	0.0514
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0063	0.0091	0.0313
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1252	0.294	0.4179
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0025	0.0976
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0131	0.5037
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0134	0.026	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0099	0.0178	1
Echinococcus multilocularis	mitogen activated protein kinase kinase kinase	0.1252	0.294	0.4179
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0131	0.5037
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.0108	0.0108
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0134	0.026	0.0895
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1237	0.2904	0.2904
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4327
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0065	0.0094	0.0095
Brugia malayi	MH2 domain containing protein	0.0239	0.0512	0.0512
Loa Loa (eye worm)	STE/STE20/MSN protein kinase	0.296	0.7036	0.7061
Entamoeba histolytica	hypothetical protein	0.007	0.0108	0.4152
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0084	0.0084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.026	1
Schistosoma mansoni	protein kinase	0.296	0.7036	0.7036
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0001	0.0001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4327
Echinococcus multilocularis	lamin	0.0026	0.0002	0.0003
Loa Loa (eye worm)	hypothetical protein	0.1237	0.2904	0.2914
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0134	0.026	1
Schistosoma mansoni	protein kinase	0.4196	1	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0038	0.0038
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0047	0.1803
Echinococcus multilocularis	musashi	0.0026	0.0002	0.0003
Schistosoma mansoni	hypothetical protein	0.0041	0.0038	0.0038
Onchocerca volvulus		0.0051	0.006	0.02
Loa Loa (eye worm)	hypothetical protein	0.006	0.0084	0.0084
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0194	0.7477
Schistosoma mansoni	cellular tumor antigen P53	0.0051	0.006	0.006
Echinococcus granulosus	lamin	0.0026	0.0002	0.0002
Brugia malayi	TAR-binding protein	0.0065	0.0094	0.0094
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0134	0.026	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0045	0.0047	0.1803
Giardia lamblia	GTOR	0.0134	0.026	0.5
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0045	0.0047	0.0161
Schistosoma mansoni	hypothetical protein	0.1237	0.2904	0.2904
Echinococcus multilocularis	serine:threonine protein kinase MRCK beta	0.1252	0.294	0.4179
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0045	0.0047	0.1395
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Echinococcus multilocularis	lamin dm0	0.0026	0.0002	0.0003
Schistosoma mansoni	tar DNA-binding protein	0.0065	0.0094	0.0094
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0045	0.0047	0.0047
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4327
Echinococcus granulosus	lamin dm0	0.0026	0.0002	0.0002
Schistosoma mansoni	lamin	0.0026	0.0002	0.0002
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0072	0.0112	0.4316
Echinococcus granulosus	tar DNA binding protein	0.0065	0.0094	0.0095
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0099	0.0178	0.684
Loa Loa (eye worm)	RNA binding protein	0.0065	0.0094	0.0095
Echinococcus multilocularis	microtubule associated protein 2	0.2053	0.4862	0.6911
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0045	0.0047	0.0067
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0045	0.0047	0.0161
Loa Loa (eye worm)	STE/STE20/KHS protein kinase	0.1252	0.294	0.2951
Echinococcus multilocularis	tar DNA binding protein	0.0065	0.0094	0.0134
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0134	0.026	0.026
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0134	0.026	0.0369
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0007	0.0007
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0194	0.7477
Brugia malayi	Protein kinase domain containing protein	0.1252	0.294	0.294
Echinococcus multilocularis	GTPase activating Rap:RanGAP domain 3	0.1237	0.2904	0.4127
Brugia malayi	RNA binding protein	0.0065	0.0094	0.0094
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0106	0.0194	0.7477
Echinococcus granulosus	intermediate filament protein	0.0026	0.0002	0.0002
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0084	0.0084
Echinococcus granulosus	microtubule associated protein 2	0.2053	0.4862	0.488
Schistosoma mansoni	mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3	0.1237	0.2904	0.2904
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.0108	0.0108

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.4668 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	44.6684 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1973442

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1611144