TDR Targets

Basic information

Technical information

TDR Targets ID: 103633
Name: 1-(2,4-difluorophenyl)-3-[6-methyl-4-(2-methy lphenyl)quinolin-3-yl]urea
MW: 403.424 | Formula: C24H19F2N3O
H donors: 2 H acceptors: 2 LogP: 5.31 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1F)F)Nc1cnc2c(c1c1ccccc1C)cc(cc2)C
InChi: 1S/C24H19F2N3O/c1-14-7-9-20-18(11-14)23(17-6-4-3-5-15(17)2)22(13-27-20)29-24(30)28-21-10-8-16(25)12-19(21)26/h3-13H,1-2H3,(H2,28,29,30)
InChiKey: KGNIGUDXLBHOOL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

1-(2,4-difluorophenyl)-3-[6-methyl-4-(o-tolyl)-3-quinolyl]urea
3-(2,4-difluorophenyl)-1-[6-methyl-4-(2-methylphenyl)quinolin-3-yl]urea
3-(2,4-difluorophenyl)-1-[6-methyl-4-(2-methylphenyl)-3-quinolyl]urea

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Acyl coenzyme A:cholesterol acyltransferase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus multilocularis	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Echinococcus granulosus	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	24.1 %
Dictyostelium discoideum	diacylglycerol O-acyltransferase 1	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	547 aa	22.3 %
Neospora caninum	sterol O-acyltransferase, putative	Acyl coenzyme A:cholesterol acyltransferase 1	545 aa	510 aa	21.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	DNA topoisomerase IB, large subunit, putative	0.0145	0.1794	0.4196
Schistosoma mansoni	single-minded	0.005	0.041	0.0355
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0151	0.0272
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	0.3513	0.3476
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Echinococcus multilocularis	DNA topoisomerase 1	0.0194	0.2503	0.246
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	0.4052	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0129	0.0073
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Loa Loa (eye worm)	hypothetical protein	0.0238	0.3139	0.8918
Leishmania major	DNA topoisomerase IB, large subunit	0.0145	0.1794	0.4274
Toxoplasma gondii	thioredoxin reductase	0.0039	0.0248	0.0783
Trypanosoma cruzi	trypanothione reductase, putative	0.0039	0.0248	0.0462
Leishmania major	trypanothione reductase	0.0039	0.0248	0.0591
Leishmania major	glycerol uptake protein, putative	0.0026	0.0057	0.0135
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0089	0.0973	0.472
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0311	0.4198	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Echinococcus multilocularis	microtubule associated protein 2	0.0711	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0301	0.0436
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Brugia malayi	polk-prov protein	0.0032	0.0151	0.0344
Plasmodium falciparum	glutathione reductase	0.0039	0.0248	0.0783
Mycobacterium ulcerans	DNA polymerase IV	0.0043	0.0301	0.0436
Trichomonas vaginalis	rap1 and, putative	0.0059	0.0541	0.1211
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0044	0.0318	0.0756
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0147	0.182	0.4334
Loa Loa (eye worm)	hypothetical protein	0.0168	0.2123	0.5978
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0311	0.4198	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0147	0.182	0.4257
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0311	0.4198	1
Plasmodium falciparum	topoisomerase I	0.0194	0.2503	1
Trichomonas vaginalis	set domain proteins, putative	0.0244	0.3224	0.7927
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0044	0.0318	0.063
Plasmodium vivax	topoisomerase I, putative	0.0194	0.2503	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0044	0.0318	0.063
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0089	0.0973	0.472
Leishmania major	DNA topoisomerase type IB small subunit	0.0049	0.0391	0.0932
Echinococcus granulosus	DNA topoisomerase 1	0.0194	0.2503	0.246
Plasmodium vivax	glutathione reductase, putative	0.0039	0.0248	0.0783
Plasmodium vivax	thioredoxin reductase, putative	0.0039	0.0248	0.0783
Brugia malayi	Ras protein let-60	0.0059	0.0541	0.1767
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0301	0.0717
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0147	0.1817	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0036	0.0202	0.0481
Brugia malayi	glutathione reductase	0.0039	0.0248	0.0699
Trichomonas vaginalis	ral, putative	0.0059	0.0541	0.1211
Entamoeba histolytica	Ras family GTPase	0.0059	0.0541	0.1211
Schistosoma mansoni	DNA topoisomerase type I	0.0194	0.2503	0.246
Brugia malayi	Thioredoxin reductase	0.0039	0.0248	0.0699
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0129	0.0073
Leishmania major	glycerol uptake protein, putative	0.0026	0.0057	0.0135
Leishmania major	mitochondrial DNA polymerase beta	0.0311	0.4198	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0151	0.0359
Onchocerca volvulus		0.0037	0.0221	0.0518
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0089	0.0973	0.472
Loa Loa (eye worm)	Ras protein let-60	0.0059	0.0541	0.14
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0089	0.0973	0.472
Trichomonas vaginalis	rheb, putative	0.0059	0.0541	0.1211
Echinococcus granulosus	thioredoxin glutathione reductase	0.0039	0.0256	0.02
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0147	0.1817	0.8675
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0057	0.0135
Echinococcus granulosus	sterol O acyltransferase 1	0.0264	0.3513	0.3476
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0147	0.182	0.4334
Onchocerca volvulus		0.0244	0.3224	1
Entamoeba histolytica	ras-1, putative	0.0059	0.0541	0.1211
Trichomonas vaginalis	dexras1, putative	0.0059	0.0541	0.1211
Loa Loa (eye worm)	hypothetical protein	0.0264	0.3513	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	0.3513	0.3476
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0147	0.1817	0.8817
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0129	0.0073
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0164	0.2061	1
Trichomonas vaginalis	GTP-binding protein rit, putative	0.0059	0.0541	0.1211
Leishmania major	glycerol uptake protein, putative	0.0026	0.0057	0.0135
Schistosoma mansoni	microtubule-associated protein tau	0.0711	1	1
Mycobacterium tuberculosis	Probable reductase	0.0089	0.0973	0.472
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0129	0.0073
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0155	0.1934	0.5431
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0541	0.14
Trypanosoma brucei	DNA polymerase IV, putative	0.0043	0.0301	0.0717
Leishmania major	glycerol uptake protein, putative	0.0026	0.0057	0.0135
Schistosoma mansoni	aryl hydrocarbon receptor	0.005	0.041	0.0355
Echinococcus granulosus	dna polymerase kappa	0.0043	0.0301	0.0246
Schistosoma mansoni	DNA topoisomerase type I	0.0145	0.1794	0.1747
Plasmodium vivax	SET domain protein, putative	0.0031	0.0129	0.0295
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Echinococcus granulosus	ras gtpase	0.0059	0.0541	0.0487
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0099	0.1117	0.5418
Trypanosoma brucei	DNA topoisomerase IB, large subunit	0.0145	0.1794	0.4274
Onchocerca volvulus		0.0031	0.0129	0.0228
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0301	0.059
Loa Loa (eye worm)	DNA topoisomerase I	0.0194	0.2503	0.7078
Leishmania major	glycerol uptake protein, putative	0.0026	0.0057	0.0135
Toxoplasma gondii	hypothetical protein	0.005	0.0411	0.1448
Brugia malayi	Ras-related protein R-Ras2	0.0059	0.0541	0.1767
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0099	0.1117	0.5418
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0129	0.0295
Toxoplasma gondii	DNA topoisomerase I, putative	0.0194	0.2503	1
Echinococcus multilocularis	dna polymerase kappa	0.0043	0.0301	0.0246
Schistosoma mansoni	DNA topoisomerase type I	0.0145	0.1794	0.1747
Loa Loa (eye worm)	thioredoxin reductase	0.0039	0.0248	0.0554
Trypanosoma brucei	DNA polymerase kappa, putative	0.0032	0.0151	0.0359
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0301	0.4052	1
Brugia malayi	hypothetical protein	0.0168	0.2123	0.7547
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Trichomonas vaginalis	ras-dva small GTPase, putative	0.0059	0.0541	0.1211
Trichomonas vaginalis	DNA polymerase eta, putative	0.0043	0.0301	0.0612
Brugia malayi	Pre-SET motif family protein	0.0031	0.0129	0.0264
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0129	0.0209
Echinococcus multilocularis	transfer RNA-Lys	0.0037	0.0221	0.0165
Entamoeba histolytica	Ras family GTPase	0.0059	0.0541	0.1211
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0301	0.059
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0129	0.0073
Mycobacterium tuberculosis	Probable oxidoreductase	0.0099	0.1117	0.5418
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0113	0.0056
Echinococcus multilocularis	ras gtpase	0.0059	0.0541	0.0487
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Echinococcus granulosus	single minded 2	0.0037	0.0221	0.0165
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0043	0.0301	0.0612
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Brugia malayi	Pre-SET motif family protein	0.0214	0.2794	1
Loa Loa (eye worm)	glutathione reductase	0.0039	0.0248	0.0554
Brugia malayi	DNA topoisomerase I	0.0194	0.2503	0.8936
Mycobacterium tuberculosis	Probable dehydrogenase	0.0089	0.0973	0.472
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0044	0.0318	0.063
Treponema pallidum	fructose-bisphosphate aldolase	0.0301	0.4052	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Brugia malayi	PAS domain containing protein	0.005	0.041	0.129
Trypanosoma brucei	DNA topoisomerase type IB small subunit	0.0049	0.0391	0.0932
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0039	0.0256	0.02
Brugia malayi	hypoxia-induced factor 1	0.0155	0.1934	0.6856
Trypanosoma brucei	DNA polymerase kappa, putative	0.0043	0.0301	0.0717
Brugia malayi	bHLH-PAS transcription factor	0.0037	0.0221	0.06
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0301	0.4052	1
Leishmania major	hypothetical protein, conserved	0.0026	0.0057	0.0135
Trypanosoma brucei	trypanothione reductase	0.0039	0.0248	0.0591
Giardia lamblia	Fructose-bisphosphate aldolase	0.0301	0.4052	1
Trypanosoma brucei	unspecified product	0.0036	0.0202	0.0481
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0301	0.059
Plasmodium falciparum	thioredoxin reductase	0.0039	0.0248	0.0783
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0214	0.2794	0.7921
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0053	0.0456	0.0965
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0129	0.0073
Trypanosoma cruzi	DNA topoisomerase type IB small subunit, putative	0.0049	0.0391	0.0808
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0099	0.1117	0.1705
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0039	0.0248	0.1204
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0129	0.0073
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0043	0.0301	0.059
Mycobacterium ulcerans	hypothetical protein	0.0164	0.2061	1
Trypanosoma brucei	glycerol uptake protein, putative	0.0026	0.0057	0.0135

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 21.7 nM	Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes	ChEMBL.	8027989
IC50 (binding)	= 21.7 nM	Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in rat microsomes	ChEMBL.	8027989
Inhibition (binding)	= 96.9 %	Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase at 10 e-6 M in rat microsomes	ChEMBL.	8027989
Inhibition (binding)	= 96.9 %	Inhibitory activity against acyl coenzyme A:cholesterol acyltransferase at 10 e-6 M in rat microsomes	ChEMBL.	8027989

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: CHEMBL413330
PubChem: 10092558

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 103633