TDR Targets

Basic information

Technical information

TDR Targets ID: 1296266
Name: 3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-ox obutyl]-2-sulfanylidene-1H-quinazolin-4-one
MW: 424.516 | Formula: C22H24N4O3S
H donors: 2 H acceptors: 3 LogP: 2.25 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Oc1cccc(c1)N1CCN(CC1)C(=O)CCCn1c(=S)[nH]c2c(c1=O)cccc2
InChi: 1S/C22H24N4O3S/c27-17-6-3-5-16(15-17)24-11-13-25(14-12-24)20(28)9-4-10-26-21(29)18-7-1-2-8-19(18)23-22(26)30/h1-3,5-8,15,27H,4,9-14H2,(H,23,30)
InChiKey: CPQQTHWKRUEQRK-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

3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-oxo-butyl]-2-thioxo-1H-quinazolin-4-one
3-[4-[4-(3-hydroxyphenyl)-1-piperazinyl]-4-oxobutyl]-2-thioxo-1H-quinazolin-4-one
3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-keto-butyl]-2-thioxo-1H-quinazolin-4-one
3-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]-4-oxo-butyl]-2-sulfanylidene-1H-quinazolin-4-one
AS-920-37b

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	estrogen receptor 1	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0026	0.0035
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0026	0.0035
Brugia malayi	Smad1	0.0008	0.0026	0.003
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0026	0.003
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0973	0.1309
Echinococcus multilocularis	Smad4	0.0008	0.0026	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0973	0.1113
Schistosoma mansoni	hypothetical protein	0.007	0.2815	0.3785
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0973	0.1309
Echinococcus granulosus	geminin	0.0173	0.7437	1
Entamoeba histolytica	hypothetical protein	0.007	0.2815	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0973	0.1309
Brugia malayi	Pre-SET motif family protein	0.0029	0.0973	0.1113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1666	0.224
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1666	0.224
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1666	0.224
Echinococcus granulosus	smad	0.0008	0.0026	0.0035
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0202	0.8746	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0973	0.1309
Schistosoma mansoni	smad	0.0008	0.0026	0.0035
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0026	0.0035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1666	0.224
Brugia malayi	MH2 domain containing protein	0.0116	0.4877	0.5576
Schistosoma mansoni	hypothetical protein	0.0173	0.7437	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0026	0.0035
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0973	0.1309
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0925	0.1244
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1666	0.1905
Brugia malayi	MH1 domain containing protein	0.0008	0.0026	0.003
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0026	0.0035
Entamoeba histolytica	hypothetical protein	0.007	0.2815	0.5
Entamoeba histolytica	hypothetical protein	0.007	0.2815	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0973	0.1309
Echinococcus granulosus	Smad4	0.0008	0.0026	0.0035
Brugia malayi	Pre-SET motif family protein	0.0202	0.8746	1
Brugia malayi	hypothetical protein	0.007	0.2815	0.3218
Brugia malayi	MH1 domain containing protein	0.0008	0.0026	0.003
Echinococcus multilocularis	geminin	0.0173	0.7437	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.2815	0.3785
Brugia malayi	MH2 domain containing protein	0.0008	0.0026	0.003
Schistosoma mansoni	hypothetical protein	0.0173	0.7437	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0026	0.0035
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0973	0.1309
Schistosoma mansoni	Smad4	0.0008	0.0026	0.0035
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1666	0.224
Echinococcus multilocularis	smad	0.0008	0.0026	0.0035
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0026	0.0035
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1666	0.224
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.4877	0.5576
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1666	0.224
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1666	0.1905
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.2815	0.3785
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0026	0.0035
Plasmodium vivax	SET domain protein, putative	0.0029	0.0973	0.5
Entamoeba histolytica	hypothetical protein	0.007	0.2815	0.5
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0973	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0026	0.003
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.4877	0.5576
Loa Loa (eye worm)	Smad1	0.0008	0.0026	0.003
Onchocerca volvulus		0.0029	0.0973	0.0973
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.2815	0.3785
Brugia malayi	MH2 domain containing protein	0.0008	0.0026	0.003

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.62 um	PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 713 (Primary dose response assay preceding this ELISA secondary assay.), 629 (Primary screen preceding this dose response confirmation assay.)]	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: CHEMBL1405182

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 1296266