TDR Targets

Basic information

Technical information

TDR Targets ID: 1315922
Name: methyl 2-[6-chloro-2-(3-chlorophenyl)-4-pheny l-4H-quinazolin-3-yl]acetate
MW: 425.307 | Formula: C23H18Cl2N2O2
H donors: 0 H acceptors: 1 LogP: 5.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)CN1C(=Nc2c(C1c1ccccc1)cc(cc2)Cl)c1cccc(c1)Cl
InChi: 1S/C23H18Cl2N2O2/c1-29-21(28)14-27-22(15-6-3-2-4-7-15)19-13-18(25)10-11-20(19)26-23(27)16-8-5-9-17(24)12-16/h2-13,22H,14H2,1H3
InChiKey: UACIDLHDKXVDTL-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

2-[6-chloro-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetic acid methyl ester
methyl 2-[6-chloro-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]ethanoate
STOCK2S-01732
MLS000594984
SMR000218158
[6-Chloro-2-(3-chloro-phenyl)-4-phenyl-4H-quinazolin-3-yl]-acetic acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	neuropeptide S receptor 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	IPR000276,Rhodopsin-like GPCR superfamily,domain-containing	Get druggable targets OG5_136011	All targets in OG5_136011
Echinococcus granulosus	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	neuropeptide s receptor	Get druggable targets OG5_136011	All targets in OG5_136011
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	neuropeptide receptor A26	Get druggable targets OG5_136011	All targets in OG5_136011
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	methionine synthase reductase	0.024	0.2317	0.2194
Loa Loa (eye worm)	FAD binding domain-containing protein	0.024	0.2317	0.5995
Mycobacterium tuberculosis	Probable oxidoreductase	0.0044	0.0279	0.5
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0149	0.1366	0.3033
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0044	0.0279	0.0327
Toxoplasma gondii	flavodoxin domain-containing protein	0.0193	0.1826	1
Schistosoma mansoni	cytochrome P450 reductase	0.0389	0.3865	1
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0345	0.3405	0.8159
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0157	0.0407
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0044	0.0279	0.0222
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0149	0.1366	0.3033
Brugia malayi	flavodoxin family protein	0.0149	0.1366	0.3535
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0157	0.0407
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0389	0.3865	0.6781
Schistosoma mansoni	cytochrome B5	0.0044	0.0279	0.0327
Brugia malayi	intermediate filament protein	0.0033	0.0157	0.0407
Brugia malayi	FAD binding domain containing protein	0.024	0.2317	0.5995
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0149	0.1366	0.3033
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0389	0.3865	0.3767
Echinococcus multilocularis	neuropeptide receptor A26	0.0558	0.5625	0.5555
Plasmodium vivax	hypothetical protein, conserved	0.0149	0.1366	0.3033
Loa Loa (eye worm)	hypothetical protein	0.0389	0.3865	1
Mycobacterium tuberculosis	Possible oxygenase	0.0044	0.0279	0.5
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0389	0.3865	0.6781
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0149	0.1366	0.3033
Toxoplasma gondii	flavodoxin domain-containing protein	0.0193	0.1826	1
Loa Loa (eye worm)	diaphorase	0.0044	0.0279	0.0721
Trichomonas vaginalis	sulfite reductase, putative	0.0389	0.3865	1
Echinococcus granulosus	cytochrome b5 reductase 4	0.0044	0.0279	0.0222
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0044	0.0279	0.0721
Plasmodium falciparum	nitric oxide synthase, putative	0.0389	0.3865	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.024	0.2317	0.5826
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0044	0.0279	0.0123
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0389	0.3865	1
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0389	0.3865	1
Brugia malayi	diaphorase	0.0044	0.0279	0.0721
Entamoeba histolytica	type A flavoprotein, putative	0.0149	0.1366	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0389	0.3865	1
Loa Loa (eye worm)	flavodoxin family protein	0.0149	0.1366	0.3535
Schistosoma mansoni	diflavin oxidoreductase	0.0193	0.1826	0.4502
Brugia malayi	flavodoxin family protein	0.0389	0.3865	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0149	0.1366	0.3033
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0044	0.0279	0.5
Treponema pallidum	flavodoxin	0.0149	0.1366	1
Leishmania major	p450 reductase, putative	0.0389	0.3865	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0389	0.3865	0.3767
Echinococcus granulosus	neuropeptide receptor A26	0.0558	0.5625	1
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0389	0.3865	1
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0389	0.3865	1
Onchocerca volvulus		0.0044	0.0279	1
Mycobacterium tuberculosis	Probable monooxygenase	0.0044	0.0279	0.5
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0389	0.3865	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0389	0.3865	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0157	0.0407
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0044	0.0279	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0149	0.1366	0.5
Leishmania major	cytochrome P450 reductase, putative	0.0345	0.3405	0.8717
Leishmania major	hypothetical protein, conserved	0.0149	0.1366	0.3033
Brugia malayi	FAD binding domain containing protein	0.0389	0.3865	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0157	0.0407
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0389	0.3865	1
Plasmodium vivax	flavodoxin domain containing protein	0.0345	0.3405	0.8717
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0151	0.0391
Echinococcus multilocularis	neuropeptide s receptor	0.0558	0.5625	0.5555
Chlamydia trachomatis	sulfite reductase	0.024	0.2317	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0389	0.3865	1
Echinococcus granulosus	cytochrome b5 reductase 4	0.0044	0.0279	0.0222
Entamoeba histolytica	type A flavoprotein, putative	0.0149	0.1366	0.5
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0149	0.1366	0.3033
Entamoeba histolytica	type A flavoprotein, putative	0.0149	0.1366	0.5
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0389	0.3865	1
Echinococcus granulosus	methionine synthase reductase	0.024	0.2317	0.395
Entamoeba histolytica	type A flavoprotein, putative	0.0149	0.1366	0.5
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0044	0.0279	0.0123
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0196	0.1857	0.4585
Trypanosoma cruzi	p450 reductase, putative	0.0389	0.3865	1
Giardia lamblia	Hypothetical protein	0.0345	0.3405	1
Giardia lamblia	Nitric oxide synthase, inducible	0.0345	0.3405	1
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0044	0.0279	0.0721
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0389	0.3865	1
Echinococcus granulosus	neuropeptide s receptor	0.0558	0.5625	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 260 uM	PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]	ChEMBL.	No reference
Potency (functional)	1.6511 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)	2.3323 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)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.3601 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	29.0929 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 TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	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: CHEMBL1459341

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1315922