TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 473.565 | Formula: C24H35N5O5
H donors: 1 H acceptors: 5 LogP: 0.88 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H](N1C[C@@H](C)[C@@H](OCc2cn(CCCC1=O)nn2)CN(C(=O)OCc1ccccc1)C)C
InChi: 1S/C24H35N5O5/c1-18-12-29(19(2)15-30)23(31)10-7-11-28-13-21(25-26-28)17-33-22(18)14-27(3)24(32)34-16-20-8-5-4-6-9-20/h4-6,8-9,13,18-19,22,30H,7,10-12,14-17H2,1-3H3/t18-,19-,22+/m1/s1
InChiKey: STPKXVJXGDPGFM-KNKQGSTJSA-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	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Toxoplasma gondii	HEAT repeat-containing protein	0.0029	0.007	0.0055
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0015	0.0071
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.0335	0.23	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0001	0.0004
Schistosoma mansoni	hypothetical protein	0.0168	0.1086	0.5206
Onchocerca volvulus		0.0048	0.021	0.0712
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.007	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Echinococcus multilocularis	survival motor neuron protein 1	0.0235	0.157	0.7528
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0015	0.0086
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0257	0.1728	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0001	0.0004
Leishmania major	GTP-binding protein, putative	0.0021	0.0015	0.471
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.1728	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0001	0.0004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0263	0.1262
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0263	0.1262
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0263	0.1262
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0021	0.0015	1
Brugia malayi	MH2 domain containing protein	0.0254	0.1706	0.9875
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.1728	1
Brugia malayi	RNA, U transporter 1	0.0081	0.0454	0.2628
Loa Loa (eye worm)	MH2 domain-containing protein	0.0254	0.1706	0.8179
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0001	0.0004
Entamoeba histolytica	Ran family GTPase	0.0021	0.0015	0.471
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0001	0.0004
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0095	0.0454
Onchocerca volvulus		0.0254	0.1713	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Loa Loa (eye worm)	hypothetical protein	0.0029	0.007	0.0335
Schistosoma mansoni	ran	0.0021	0.0015	0.0071
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1394	1	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0029	0.007	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0001	0.0005
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0001	0.0004
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.003	0.0171
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0263	0.1524
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0001	0.0004
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.1728	1
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0001	0.0004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0263	0.1262
Schistosoma mansoni	importin beta-1	0.0029	0.007	0.0335
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0306	0.2086	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0263	0.1262
Echinococcus multilocularis	snurportin 1	0.0306	0.2086	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0095	0.0454
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1394	1	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0095	0.0454
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0299	0.1435
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0095	0.0454
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0095	0.0454
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0001	0.0004
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0095	0.0454
Schistosoma mansoni	ran	0.0021	0.0015	0.0071
Echinococcus multilocularis	geminin	0.0168	0.1086	0.5206
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0095	0.0454
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1394	1	0.5
Trichomonas vaginalis	set domain proteins, putative	0.0254	0.1713	0.9914
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.1394	1	0.5
Echinococcus granulosus	importin subunit beta 1	0.0029	0.007	0.0335
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.1394	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0299	0.1733
Loa Loa (eye worm)	hypothetical protein	0.006	0.0299	0.1435
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0015	0.0071
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0015	0.471
Plasmodium vivax	SET domain protein, putative	0.0032	0.0095	0.008
Brugia malayi	hypothetical protein	0.0235	0.157	0.9089
Plasmodium vivax	importin-beta 2, putative	0.0029	0.007	0.0055
Onchocerca volvulus	Glucosylceramidase homolog	0.0168	0.1086	0.6126
Trichomonas vaginalis	ran, putative	0.0021	0.0015	0.008
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.1728	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0161	0.0771
Plasmodium falciparum	importin beta, putative	0.0029	0.007	0.0055
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0263	0.1262
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.003	0.0171
Echinococcus granulosus	snurportin 1	0.0306	0.2086	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.1728	1
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0001	0.0004
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.003	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0263	0.1262
Leishmania major	importin beta-1 subunit, putative	0.0023	0.003	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0224	0.1488	0.7134
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0015	0.2017
Echinococcus granulosus	geminin	0.0168	0.1086	0.5206
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0015	0.0071
Schistosoma mansoni	survival motor neuron protein	0.0048	0.021	0.1007
Schistosoma mansoni	hypothetical protein	0.0041	0.0161	0.0771
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0263	0.1262
Schistosoma mansoni	hypothetical protein	0.0306	0.2086	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.0086	0.0413
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.1152	0.6665
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0095	0.0454
Schistosoma mansoni	hypothetical protein	0.0168	0.1086	0.5206
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0299	0.1733
Echinococcus granulosus	survival motor neuron protein 1	0.0235	0.157	0.7528
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0032	0.0095	0.008
Loa Loa (eye worm)	hypothetical protein	0.0235	0.157	0.7528
Trichomonas vaginalis	glucosylceramidase, putative	0.0168	0.1086	0.6284
Brugia malayi	Pre-SET motif family protein	0.0032	0.0095	0.0548
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.1394	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0177	0.1152	0.6665
Schistosoma mansoni	hypothetical protein	0.0048	0.021	0.1007
Loa Loa (eye worm)	transcription factor SMAD2	0.0254	0.1706	0.8179
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0257	0.1728	0.8283
Entamoeba histolytica	hypothetical protein	0.0023	0.003	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.021	0.1215
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0161	0.0931
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0015	0.471
Brugia malayi	Importin beta-1 subunit	0.0029	0.007	0.0404
Brugia malayi	Pre-SET motif family protein	0.0224	0.1488	0.8613
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0001	0.0004
Trichomonas vaginalis	glucosylceramidase, putative	0.0257	0.1728	1
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.1394	1	0.5
Echinococcus multilocularis	importin subunit beta 1	0.0029	0.007	0.0335
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.003	0.0171
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0001	0.0005

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.9349 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (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: CHEMBL1906704

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 1536537