TDR Targets

Basic information

Technical information

TDR Targets ID: 1645016
Name: [7-diethylamino-6-(3,4-dioxo-2-propan-2-yloxy -1-cyclobutenyl)-5-oxo-[1,3]thiazolo[3,2-a]py ridin-8-yl] acetate
MW: 418.463 | Formula: C20H22N2O6S
H donors: 0 H acceptors: 4 LogP: 1.21 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCN(c1c(C2=C(C(=O)C2=O)OC(C)C)c(=O)n2c(c1OC(=O)C)scc2)CC
InChi: 1S/C20H22N2O6S/c1-6-21(7-2)14-12(13-15(24)16(25)17(13)27-10(3)4)19(26)22-8-9-29-20(22)18(14)28-11(5)23/h8-10H,6-7H2,1-5H3
InChiKey: USRZGXYENHQLLI-UHFFFAOYSA-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

[7-diethylamino-6-(2-isopropoxy-3,4-dioxo-1-cyclobutenyl)-5-oxo-thiazolo[3,2-a]pyridin-8-yl] acetate
acetic acid [7-diethylamino-6-(2-isopropoxy-3,4-dioxo-1-cyclobutenyl)-5-oxo-8-thiazolo[3,2-a]pyridinyl] ester
acetic acid [7-diethylamino-6-(2-isopropoxy-3,4-diketo-1-cyclobutenyl)-5-keto-thiazolo[3,2-a]pyridin-8-yl] ester
[7-diethylamino-6-(3,4-dioxo-2-propan-2-yloxy-1-cyclobutenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-8-yl] ethanoate
AIDS-149755
AIDS149755
NSC685021
NCI60_030601
7-(Diethylamino)-6-(2-isopropoxy-3,4-dioxo-1-cyclobuten-1-yl)-5-oxo-5H-[1,3]thiazolo[3,2-a]pyridin-8-yl acetate

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
Loa Loa (eye worm)	phosphatidylinositol 3	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4348	0.4316
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4358	0.4327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0202	1	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0055	0.0055
Brugia malayi	Adenosine kinase-like	0.0089	0.3162	0.3125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4348	0.4316
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0068	0.1848	0.1803
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0161	0.7501	0.7487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.7491	0.7477
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0202	1	1
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0161	0.7501	0.6934
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0202	1	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0068	0.1848	0.1803
Schistosoma mansoni	adenosine kinase	0.0089	0.3162	0.3125
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0068	0.1848	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.4991	0.4963
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0202	1	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0068	0.1848	0.1803
Trypanosoma brucei	adenosine kinase, putative	0.0089	0.3162	0.3125
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0202	1	1
Loa Loa (eye worm)	hypothetical protein	0.0089	0.3162	0.3162
Trypanosoma cruzi	target of rapamycin kinase 3	0.0161	0.7501	0.7487
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.7491	0.7477
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0043	0.0345	0.0291
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0068	0.1848	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.7491	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0043	0.032	0.039
Echinococcus multilocularis	adenosine kinase	0.0089	0.3162	0.3125
Schistosoma mansoni	voltage-gated potassium channel	0.0047	0.0584	0.0532
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.1848	0.1803
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0043	0.0345	0.0345
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0068	0.1848	0.1803
Schistosoma mansoni	voltage-gated potassium channel	0.0047	0.0584	0.0532
Toxoplasma gondii	kinase, pfkB family protein	0.0089	0.3162	0.4568
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0202	1	1
Trypanosoma cruzi	adenosine kinase, putative	0.0089	0.3162	0.3125
Onchocerca volvulus		0.0079	0.2544	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0121	0.5064	0.5037
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0043	0.0345	0.0291
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.1848	0.1803
Leishmania major	adenosine kinase, putative	0.0089	0.3162	0.1612
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.7491	0.7477
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.1848	0.1803
Trypanosoma cruzi	adenosine kinase, putative	0.0089	0.3162	0.3125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0136	0.5962	0.594
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0121	0.5064	0.5037
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.1848	0.1803
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4348	0.4316
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.004	0.0173	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0235	0.0235
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.004	0.0173	0.0118
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0131	0.5697	0.5673
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4358	0.4327
Toxoplasma gondii	target of rapamycin (TOR), putative	0.015	0.6857	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0068	0.1848	0.1803
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0202	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.012	0.4991	0.4963
Schistosoma mansoni	adenosine kinase	0.0089	0.3162	0.3125
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0068	0.1848	0.1803
Giardia lamblia	GTOR	0.0202	1	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0121	0.5064	0.5037
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4358	0.4327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0173	0.8207	0.8197
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0096	0.3536	0.35
Echinococcus granulosus	adenosine kinase	0.0089	0.3162	0.3125
Loa Loa (eye worm)	hypothetical protein	0.0043	0.032	0.032
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0161	0.7491	0.7477
Trypanosoma brucei	adenosine kinase, putative	0.0089	0.3162	0.3125
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.032	0.0266
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0202	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0043	0.0345	0.0291
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0068	0.1848	0.1803
Loa Loa (eye worm)	phosphatidylinositol 3	0.0068	0.1848	0.1848
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0054	0.1026	0.0976
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0084	0.283	0.279
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0109	0.4358	0.4327
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0202	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.015	0.6857	0.684

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.401	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.069	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (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: CHEMBL2006921

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1645016