TDR Targets

Basic information

Technical information

TDR Targets ID: 1309948
Name: 4-[2-[2-(3-methoxypropylamino)-2-oxoethyl]sul fanyl-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmet hyl)butanamide
MW: 476.589 | Formula: C23H32N4O5S
H donors: 2 H acceptors: 3 LogP: 1.39 Rotable bonds: 15
Rule of 5 violations (Lipinski): 1
SMILES: COCCCNC(=O)CSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1
InChi: 1S/C23H32N4O5S/c1-31-13-6-11-24-21(29)16-33-23-26-19-9-3-2-8-18(19)22(30)27(23)12-4-10-20(28)25-15-17-7-5-14-32-17/h2-3,8-9,17H,4-7,10-16H2,1H3,(H,24,29)(H,25,28)
InChiKey: ALSKVQWMEMPELH-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

4-[2-[2-(3-methoxypropylamino)-2-oxo-ethyl]sulfanyl-4-oxo-quinazolin-3-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide
4-[2-[[2-(3-methoxypropylamino)-2-oxoethyl]thio]-4-oxo-3-quinazolinyl]-N-(2-tetrahydrofuranylmethyl)butanamide
4-[4-keto-2-[[2-keto-2-(3-methoxypropylamino)ethyl]thio]quinazolin-3-yl]-N-(tetrahydrofurfuryl)butyramide
4-[2-[2-(3-methoxypropylamino)-2-oxo-ethyl]sulfanyl-4-oxo-quinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
MLS000095324
MLS000863713
SMR000030878
4-[2-({2-[(3-methoxypropyl)amino]-2-oxoethyl}thio)-4-oxoquinazolin-3(4H)-yl]-N-(tetrahydrofuran-2-ylmethyl)butanamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	jun protein	0.0099	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0898	0.0674
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0898	1
Brugia malayi	hypothetical protein	0.003	0.0898	0.0514
Brugia malayi	hypothetical protein	0.0039	0.2049	0.1713
Trypanosoma brucei	unspecified product	0.0075	0.6819	0.877
Leishmania major	DNA polymerase eta, putative	0.0081	0.7567	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2745	0.3199
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Giardia lamblia	DINP protein human, muc B family	0.0061	0.4992	1
Mycobacterium ulcerans	DNA polymerase IV	0.0082	0.7719	0.5
Loa Loa (eye worm)	hypothetical protein	0.0096	0.964	1
Leishmania major	DNA polymerase eta, putative	0.0043	0.2575	0.3029
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.0898	0.0534
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0054	0.4092	0.3992
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.7719	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0061	0.4992	1
Schistosoma mansoni	hypothetical protein	0.008	0.7537	0.9961
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4193	0.5504
Leishmania major	hypothetical protein, conserved	0.003	0.0898	0.0688
Schistosoma mansoni	DNA polymerase eta	0.0081	0.7567	1
Schistosoma mansoni	hypothetical protein	0.0039	0.2049	0.2646
Schistosoma mansoni	jun-related protein	0.008	0.7537	0.9961
Leishmania major	DNA polymerase kappa, putative	0.0061	0.4992	0.6405
Trypanosoma cruzi	DNA polymerase eta, putative	0.0043	0.2575	0.2966
Loa Loa (eye worm)	hypothetical protein	0.0081	0.7567	0.7755
Trypanosoma brucei	DNA polymerase eta, putative	0.0081	0.7567	0.9792
Trichomonas vaginalis	DNA polymerase eta, putative	0.0082	0.7719	1
Trypanosoma brucei	unspecified product	0.0038	0.1846	0.1969
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0898	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.4193	0.3948
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.2049	0.2646
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2745	0.3199
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.4193	0.3948
Echinococcus granulosus	dna polymerase eta	0.0081	0.7567	0.7464
Brugia malayi	hypothetical protein	0.0078	0.7177	0.7058
Trypanosoma brucei	unspecified product	0.0038	0.1846	0.1969
Brugia malayi	polk-prov protein	0.0044	0.2727	0.242
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.4193	0.3948
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2727	0.3174
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.0898	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.0898	0.0674
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.7719	1
Echinococcus multilocularis	jun protein	0.0099	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0082	0.7719	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0054	0.4092	0.5369
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.0898	0.0674
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0099	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4193	0.5504
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.4092	0.3842
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0054	0.4092	0.3842
Entamoeba histolytica	hypothetical protein	0.0039	0.2049	0.4459
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.2049	0.1713
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.7719	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0061	0.4992	0.6405
Trypanosoma cruzi	DNA polymerase eta, putative	0.0081	0.7567	0.9792
Mycobacterium ulcerans	DNA polymerase IV	0.0082	0.7719	0.5
Toxoplasma gondii	flap structure-specific endonuclease 1, putative	0.0027	0.0405	0.1575
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0054	0.4092	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.4193	0.4102
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.0898	0.3489
Onchocerca volvulus		0.0078	0.7177	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0075	0.6819	0.877
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2745	0.3199
Entamoeba histolytica	hypothetical protein	0.0039	0.2049	0.4459
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0054	0.4092	0.5369
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0082	0.7719	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0099	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0082	0.7719	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.4193	0.3948
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.2049	0.1713
Loa Loa (eye worm)	hypothetical protein	0.0044	0.2727	0.2514
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.4193	0.5504
Echinococcus multilocularis	dna polymerase eta	0.0081	0.7567	0.7464
Entamoeba histolytica	hypothetical protein	0.0039	0.2049	0.4459
Entamoeba histolytica	hypothetical protein	0.0039	0.2049	0.4459
Trypanosoma brucei	DNA polymerase kappa, putative	0.0044	0.2727	0.3174
Trypanosoma brucei	DNA polymerase kappa, putative	0.0082	0.7719	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0082	0.7719	1
Echinococcus granulosus	dna polymerase kappa	0.0082	0.7719	0.7623
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.4193	0.3948
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0054	0.4092	0.3842
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0043	0.2575	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0061	0.4992	0.6271
Brugia malayi	ImpB/MucB/SamB family protein	0.0081	0.7567	0.7464
Echinococcus multilocularis	dna polymerase kappa	0.0082	0.7719	0.7623

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0029 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 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
Potency (functional)	= 25.1189 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1419749

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 1309948