TDR Targets

Basic information

Technical information

TDR Targets ID: 1333624
Name: N-(3-methylbutyl)-4-[(4-oxo-2-sulfanylidene-1 H-quinazolin-3-yl)methyl]benzamide
MW: 381.491 | Formula: C21H23N3O2S
H donors: 2 H acceptors: 2 LogP: 3.69 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCNC(=O)c1ccc(cc1)Cn1c(=S)[nH]c2c(c1=O)cccc2)C
InChi: 1S/C21H23N3O2S/c1-14(2)11-12-22-19(25)16-9-7-15(8-10-16)13-24-20(26)17-5-3-4-6-18(17)23-21(24)27/h3-10,14H,11-13H2,1-2H3,(H,22,25)(H,23,27)
InChiKey: PQIBTQYAPXLLFK-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

N-isopentyl-4-[(4-oxo-2-thioxo-1H-quinazolin-3-yl)methyl]benzamide
N-isoamyl-4-[(4-keto-2-thioxo-1H-quinazolin-3-yl)methyl]benzamide
Oprea1_312867

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed) iota	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	terminal deoxycytidyl transferase	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.3093	0.3093
Giardia lamblia	DINP protein human, muc B family	0.0023	1	1
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0007	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.3093	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.3093	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.3093	0.3093
Mycobacterium ulcerans	DNA polymerase IV	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.3093	0.3093
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.3093	0.3093
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0023	1	0.5
Echinococcus granulosus	dna polymerase eta	0.0023	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.3093	0.3093
Echinococcus granulosus	dna polymerase kappa	0.0023	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.3093	0.3093
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.55	0.55
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	1	1
Brugia malayi	nuclear receptor NHR-88	0.0012	0.3093	0.3093
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Brugia malayi	nuclear hormone receptor	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase eta, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Schistosoma mansoni	DNA polymerase eta	0.0023	1	1
Leishmania major	DNA polymerase kappa, putative	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	1	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0023	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	unspecified product	0.0016	0.55	0.55
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3093	0.3093
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.3093	0.3093
Trichomonas vaginalis	DNA polymerase eta, putative	0.0023	1	0.5
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0023	1	1
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0007	0	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3093	0.3093
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0023	1	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0023	1	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0023	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.3093	0.3093
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3093	0.3093
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.3093	0.3093
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0007	0	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.3093	0.3093
Trypanosoma cruzi	DNA polymerase eta, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Leishmania major	DNA polymerase eta, putative	0.0023	1	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.3093	0.3093
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.55	0.55
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3093	0.3093
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.3093	0.3093
Schistosoma mansoni	coup transcription factor	0.0012	0.3093	0.3093
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0023	1	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0016	0.55	0.55
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0023	1	1
Echinococcus multilocularis	dna polymerase eta	0.0023	1	1
Onchocerca volvulus		0.0012	0.3093	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	1	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0023	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.3093	0.3093
Brugia malayi	steroid hormone receptor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.3093	0.3093
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.3093	0.5
Trypanosoma brucei	unspecified product	0.0023	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3093	0.3093
Plasmodium vivax	DNA repair protein REV1, putative	0.0007	0	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0023	1	1
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.3093	0.3093
Trypanosoma brucei	unspecified product	0.0016	0.55	0.55
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0023	1	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0023	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase IV, putative	0.0023	1	1
Plasmodium falciparum	DNA repair protein REV1, putative	0.0007	0	0.5
Brugia malayi	ecdysteroid receptor	0.0012	0.3093	0.3093
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0023	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.3323 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)	= 10 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	42.2841 uM	PubChem BioAssay. qHTS for Inhibitors of Polymerase Iota: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	42.5615 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	= 70.7946 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
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: CHEMBL1439166

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 1333624