TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 522.656 | Formula: C29H34N2O5S
H donors: 1 H acceptors: 3 LogP: 4.12 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC[C@H]1CCCN1c1ccc2c(c1)O[C@@H](COCc1ccccc1)CN(S2(=O)=O)[C@@H](c1ccccc1)C
InChi: 1S/C29H34N2O5S/c1-22(24-11-6-3-7-12-24)31-18-27(21-35-20-23-9-4-2-5-10-23)36-28-17-25(14-15-29(28)37(31,33)34)30-16-8-13-26(30)19-32/h2-7,9-12,14-15,17,22,26-27,32H,8,13,16,18-21H2,1H3/t22-,26-,27-/m1/s1
InChiKey: MCGREOMKUHVQQT-GDKKVTFASA-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0037	0.0373	0.0364
Plasmodium vivax	importin-beta 2, putative	0.0033	0.0324	0.0182
Brugia malayi	latrophilin 2 splice variant baaae	0.0081	0.0915	0.0885
Plasmodium falciparum	hexokinase	0.0807	1	1
Echinococcus multilocularis	snurportin 1	0.0357	0.4369	0.4364
Echinococcus granulosus	GPCR family 2	0.0037	0.0373	0.0364
Trichomonas vaginalis	importin beta-1, putative	0.0027	0.0245	1
Loa Loa (eye worm)	hexokinase	0.0807	1	1
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0019	0.0144	0.0135
Toxoplasma gondii	hexokinase	0.0807	1	1
Onchocerca volvulus	Hexokinase homolog	0.0506	0.6238	0.6113
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0071	0.0789	0.0781
Echinococcus multilocularis	GPCR, family 2	0.0037	0.0373	0.0364
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0245	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0025	0.0213	0.007
Treponema pallidum	hexokinase (hxk)	0.0807	1	0.5
Brugia malayi	hypothetical protein	0.002	0.0151	0.0119
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0.0144	0.5
Entamoeba histolytica	hypothetical protein	0.0027	0.0245	0.0032
Schistosoma mansoni	hypothetical protein	0.0081	0.0915	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0257	0.3115	0.3091
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0286	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0118	0.1382	0.1352
Loa Loa (eye worm)	hexokinase	0.0807	1	1
Brugia malayi	Isocitrate dehydrogenase	0.0019	0.0144	0.0112
Loa Loa (eye worm)	hypothetical protein	0.0081	0.0915	0.0883
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0019	0.0144	0.0135
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0037	0.0373	0.0341
Entamoeba histolytica	hexokinase 2	0.0807	1	1
Onchocerca volvulus		0.0807	1	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0019	0.0144	0.0135
Echinococcus granulosus	hexokinase	0.0807	1	1
Echinococcus granulosus	hexokinase	0.0807	1	1
Echinococcus granulosus	hexokinase type 2	0.0807	1	1
Echinococcus multilocularis	hexokinase	0.0807	1	1
Echinococcus multilocularis	cpg binding protein	0.0035	0.0346	0.0337
Echinococcus multilocularis	hexokinase type 2	0.0807	1	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0324	0.0182
Echinococcus granulosus	importin subunit beta 1	0.0033	0.0324	0.0315
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0025	0.0213	0.0181
Brugia malayi	Importin beta-1 subunit	0.0033	0.0324	0.0292
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0286	0.0144
Leishmania major	hexokinase, putative	0.0807	1	1
Onchocerca volvulus		0.0807	1	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0286	0.0253
Echinococcus multilocularis	hexokinase	0.0807	1	1
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0025	0.0213	0.007
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0037	0.0373	0.0364
Trypanosoma brucei	hexokinase	0.0807	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0144	0.0135
Loa Loa (eye worm)	hypothetical protein	0.055	0.6791	0.678
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0025	0.0213	0.007
Schistosoma mansoni	cpg binding protein	0.0033	0.0322	0.0313
Schistosoma mansoni	hypothetical protein	0.0037	0.0373	0.0364
Schistosoma mansoni	hypothetical protein	0.0037	0.0373	0.0364
Leishmania major	importin beta-1 subunit, putative	0.0027	0.0245	0.0102
Brugia malayi	Hexokinase family protein	0.025	0.3029	0.3006
Schistosoma mansoni	hypothetical protein	0.0037	0.0373	0.0364
Schistosoma mansoni	hypothetical protein	0.0014	0.0076	0.0067
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0118	0.1382	0.1353
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0025	0.0213	0.5
Brugia malayi	hypothetical protein	0.003	0.0286	0.0254
Onchocerca volvulus		0.0506	0.6238	0.6113
Echinococcus granulosus	hexokinase	0.0807	1	1
Schistosoma mansoni	hypothetical protein	0.0037	0.0373	0.0364
Schistosoma mansoni	hypothetical protein	0.0357	0.4369	0.4364
Entamoeba histolytica	hexokinase 1	0.0807	1	1
Schistosoma mansoni	cpg binding protein	0.0035	0.0346	0.0337
Trypanosoma cruzi	hexokinase, putative	0.0807	1	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0025	0.0213	0.007
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.0695	0.0558
Trypanosoma brucei	hexokinase	0.0807	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0118	0.1382	0.1353
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0037	0.0373	0.0364
Schistosoma mansoni	ran	0.0025	0.0213	0.0204
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0025	0.0213	0.0204
Plasmodium falciparum	importin beta, putative	0.0033	0.0324	0.0182
Schistosoma mansoni	cpg binding protein	0.0035	0.0346	0.0337
Trypanosoma brucei	hexokinase, putative	0.0807	1	1
Schistosoma mansoni	importin beta-1	0.0033	0.0324	0.0315
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0037	0.0373	0.0339
Trypanosoma brucei	importin beta-1 subunit, putative	0.0033	0.0324	0.0182
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0027	0.0245	1
Echinococcus multilocularis	importin subunit beta 1	0.0033	0.0324	0.0315
Brugia malayi	Latrophilin receptor protein 2	0.0037	0.0373	0.0341
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0019	0.0144	0.0135
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0034	0.0025
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0357	0.4369	0.4349
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0025	0.0213	0.0204
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0076	0.0067
Loa Loa (eye worm)	hexokinase	0.025	0.3029	0.3005
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0034	0.0025
Echinococcus granulosus	cpg binding protein	0.0035	0.0346	0.0337
Loa Loa (eye worm)	hexokinase type II	0.0807	1	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0076	0.0067
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0322	0.0289
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0118	0.1382	0.1352
Brugia malayi	Hexokinase family protein	0.0807	1	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0144	0.0135
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0373	0.0339
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0286	0.0144
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0286	0.0144
Brugia malayi	hexokinase type II	0.0257	0.3115	0.3092
Brugia malayi	Hexokinase family protein	0.0506	0.6238	0.6226
Schistosoma mansoni	ran	0.0025	0.0213	0.0204
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0025	0.0213	0.0179
Onchocerca volvulus		0.0807	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0037	0.0373	0.0364
Brugia malayi	isocitrate dehydrogenase	0.0019	0.0144	0.0112
Leishmania major	hypothetical protein, conserved	0.003	0.0286	0.0144
Loa Loa (eye worm)	hexokinase	0.0506	0.6238	0.6225
Toxoplasma gondii	HEAT repeat-containing protein	0.0033	0.0324	0.0182
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0286	0.0144
Schistosoma mansoni	hexokinase	0.0807	1	1
Echinococcus multilocularis	hexokinase	0.0807	1	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0324	0.029
Echinococcus granulosus	snurportin 1	0.0357	0.4369	0.4364
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0027	0.0245	0.0102
Leishmania major	GTP-binding protein, putative	0.0025	0.0213	0.007
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0019	0.0144	0.011
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0025	0.0213	0.007
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0286	0.0144
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0286	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0257	0.3115	0.3091
Plasmodium vivax	hexokinase, putative	0.0807	1	1
Trypanosoma cruzi	hexokinase, putative	0.0807	1	1
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0322	0.029
Leishmania major	hexokinase, putative	0.0807	1	1
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0025	0.0213	0.007
Trichomonas vaginalis	ran, putative	0.0025	0.0213	0.872
Brugia malayi	RNA, U transporter 1	0.0095	0.1095	0.1065
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0019	0.0144	0.0135

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 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: CHEMBL2143806

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 1701737