TDR Targets

Basic information

Technical information

TDR Targets ID: 1290483
Name: N-[(2-chlorophenyl)methyl]-4-[1-[2-[(2,4-dime thoxyphenyl)amino]-2-oxoethyl]-2,4-dioxoquina zolin-3-yl]butanamide
MW: 565.017 | Formula: C29H29ClN4O6
H donors: 2 H acceptors: 4 LogP: 3.38 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(OC)ccc1NC(=O)Cn1c(=O)n(CCCC(=O)NCc2ccccc2Cl)c(=O)c2c1cccc2
InChi: 1S/C29H29ClN4O6/c1-39-20-13-14-23(25(16-20)40-2)32-27(36)18-34-24-11-6-4-9-21(24)28(37)33(29(34)38)15-7-12-26(35)31-17-19-8-3-5-10-22(19)30/h3-6,8-11,13-14,16H,7,12,15,17-18H2,1-2H3,(H,31,35)(H,32,36)
InChiKey: NBLDNQMLVASYOB-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-[(2-chlorophenyl)methyl]-4-[1-[2-[(2,4-dimethoxyphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-quinazolin-3-yl]butanamide
N-[(2-chlorophenyl)methyl]-4-[1-[2-[(2,4-dimethoxyphenyl)amino]-2-oxoethyl]-2,4-dioxo-3-quinazolinyl]butanamide
N-(2-chlorobenzyl)-4-[1-[2-[(2,4-dimethoxyphenyl)amino]-2-keto-ethyl]-2,4-diketo-quinazolin-3-yl]butyramide
C260-2236
NCGC00106531-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	nuclear factor, erythroid 2-like 2	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
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0123	0.3677	0.3677
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0277	0.0277
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0224	0.7286	1
Brugia malayi	PHD-finger family protein	0.0028	0.0277	0.0441
Entamoeba histolytica	hypothetical protein	0.0023	0.0075	0.0924
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0266	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0447	0.0447
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.136	0.136
Brugia malayi	Importin beta-1 subunit	0.0028	0.0266	0.0423
Echinococcus granulosus	peregrin	0.0028	0.0277	0.0277
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	1
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0266	0.515
Schistosoma mansoni	hypothetical protein	0.0033	0.0447	0.0447
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	1
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0266	0.0266
Echinococcus granulosus	peptidase Clp S14 family	0.0103	0.2954	0.2954
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.0815	0.0815
Entamoeba histolytica	hypothetical protein	0.0043	0.0815	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0516	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0075	0.1461
Schistosoma mansoni	importin beta-1	0.0028	0.0266	0.0266
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0075	0.1461
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0266	0.0543
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0028	0.0277	0.0277
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0157	0.4895	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0277	0.0565
Echinococcus multilocularis	lysine specific demethylase 5A	0.0034	0.0491	0.0491
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	0.5
Onchocerca volvulus		0.0035	0.0516	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0516	0.0516
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0675	0.0675
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.6278	0.6278
Echinococcus multilocularis	peregrin	0.0028	0.0277	0.0277
Brugia malayi	beta-lactamase family protein	0.0035	0.0516	0.0822
Echinococcus granulosus	lysine specific demethylase 5A	0.0034	0.0491	0.0491
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0996	0.1587
Schistosoma mansoni	hypothetical protein	0.0165	0.5172	0.5172
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0103	0.2954	0.2954
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0028	0.0277	0.0277
Plasmodium falciparum	importin beta, putative	0.0028	0.0266	0.0543
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0028	0.0277	0.0277
Giardia lamblia	PHD finger protein 15	0.0028	0.0277	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0815	1
Trichomonas vaginalis	esterase, putative	0.0035	0.0516	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.0815	0.0815
Leishmania major	hypothetical protein, conserved	0.0035	0.0516	1
Onchocerca volvulus		0.0035	0.0516	1
Echinococcus multilocularis	geminin	0.0165	0.5172	0.5172
Brugia malayi	TAR-binding protein	0.0196	0.6278	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0123	0.3677	0.3677
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0103	0.2954	0.5566
Brugia malayi	Probable ClpP-like protease	0.0157	0.4895	0.7797
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0196	0.6278	0.6278
Schistosoma mansoni	hypothetical protein	0.0028	0.0277	0.0277
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0266	0.0266
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Plasmodium vivax	hypothetical protein, conserved	0.0028	0.0277	0.0565
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0516	0.0516
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0516	1
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.6278	0.6278
Brugia malayi	beta-lactamase family protein	0.0035	0.0516	0.0822
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0054	0.1201	0.2454
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0996	0.1587
Loa Loa (eye worm)	TAR-binding protein	0.0196	0.6278	0.6278
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0491	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0157	0.4895	0.4895
Echinococcus granulosus	tar DNA binding protein	0.0196	0.6278	0.6278
Schistosoma mansoni	peptidase Clp (S14 family)	0.0157	0.4895	0.4895
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0157	0.4895	0.4895
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0996	0.0996
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0996	0.0996
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0516	0.1054
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0034	0.0491	0.0491
Brugia malayi	beta-lactamase	0.0035	0.0516	0.0822
Brugia malayi	MH2 domain containing protein	0.0123	0.3677	0.5857
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0103	0.2954	0.3601
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0266	0.0266
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0516	1
Brugia malayi	hypothetical protein	0.0043	0.0815	0.1298
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0516	0.0516
Toxoplasma gondii	PHD-finger domain-containing protein	0.0028	0.0277	0.0565
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0075	0.1461
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Loa Loa (eye worm)	jmjC domain-containing protein	0.0034	0.0491	0.0491
Loa Loa (eye worm)	PHD-finger family protein	0.0028	0.0277	0.0277
Brugia malayi	jmjC domain containing protein	0.0034	0.0491	0.0782
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0054	0.1201	0.1565
Onchocerca volvulus		0.0035	0.0516	1
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.6278	0.6278
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0266	0.515
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0157	0.4895	0.4895
Echinococcus multilocularis	tar DNA binding protein	0.0196	0.6278	0.6278
Brugia malayi	jmjC domain containing protein	0.0093	0.2591	0.4127
Brugia malayi	RNA recognition motif domain containing protein	0.0196	0.6278	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0516	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0516	0.0822
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0093	0.2591	0.2591
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.0815	0.0815
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0516	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0675	0.0675
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0093	0.2591	0.2591
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0516	1
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.6278	0.6278
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0103	0.2954	0.3601
Entamoeba histolytica	hypothetical protein	0.0043	0.0815	1
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0516	1
Loa Loa (eye worm)	RNA binding protein	0.0196	0.6278	0.6278
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0075	0.1461
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0157	0.4895	1
Plasmodium falciparum	phd finger protein, putative	0.0028	0.0277	0.0565
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0516	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0447	0.0712
Brugia malayi	RNA, U transporter 1	0.008	0.2121	0.3378
Brugia malayi	Bromodomain containing protein	0.0028	0.0277	0.0441
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0054	0.1201	0.2454
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.4895	1
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0157	0.4895	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Echinococcus granulosus	geminin	0.0165	0.5172	0.5172
Toxoplasma gondii	ABC1 family protein	0.0035	0.0516	0.1054
Schistosoma mansoni	hypothetical protein	0.0165	0.5172	0.5172
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0075	0.1461
Schistosoma mansoni	jumonji domain containing protein	0.0074	0.1906	0.1906
Schistosoma mansoni	hypothetical protein	0.0043	0.0815	0.0815
Toxoplasma gondii	hypothetical protein	0.0054	0.1201	0.2454
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0516	0.0516
Brugia malayi	RNA binding protein	0.0196	0.6278	1
Entamoeba histolytica	hypothetical protein	0.0043	0.0815	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0157	0.4895	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0196	0.6278	0.6278
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1004	0.1004

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	16.3601 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	100 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

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: CHEMBL1396776

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1290483