TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.466 | Formula: C25H21N5O3
H donors: 2 H acceptors: 6 LogP: 3.49 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccc(nc1)c1ccc(nc1)O[C@@H]1CC[C@@H](CC1)C(=O)O
InChi: 1S/C25H21N5O3/c26-12-15-1-8-21-22(11-15)30-24(29-21)18-4-9-20(27-14-18)17-5-10-23(28-13-17)33-19-6-2-16(3-7-19)25(31)32/h1,4-5,8-11,13-14,16,19H,2-3,6-7H2,(H,29,30)(H,31,32)/t16-,19+
InChiKey: FRYMKINSHNJDKD-UWUNEBHHSA-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	diacylglycerol O-acyltransferase 1	Starlite/ChEMBL	References
Mus musculus	diacylglycerol O-acyltransferase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Schistosoma japonicum	Diacylglycerol O-acyltransferase 1, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Echinococcus granulosus	diacylglycerol O acyltransferase 1	Get druggable targets OG5_128200	All targets in OG5_128200
Schistosoma japonicum	Diacylglycerol O-acyltransferase 1, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Neospora caninum	sterol O-acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Brugia malayi	diacylglycerol acyltransferase	Get druggable targets OG5_128200	All targets in OG5_128200
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	Get druggable targets OG5_128200	All targets in OG5_128200
Neospora caninum	diacylglycerol acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Babesia bovis	diacylglycerol acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Theileria parva	diacylglycerol O-acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	Get druggable targets OG5_128200	All targets in OG5_128200
Plasmodium berghei	diacylglycerol O-acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	Get druggable targets OG5_128200	All targets in OG5_128200
Candida albicans	Acyl-CoA cholesterol acyltransferase	Get druggable targets OG5_128200	All targets in OG5_128200
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	Get druggable targets OG5_128200	All targets in OG5_128200
Schistosoma japonicum	ko:K00635 diacylglycerol O-acyltransferase [EC2.3.1.20], putative	Get druggable targets OG5_128200	All targets in OG5_128200
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128200	All targets in OG5_128200
Candida albicans	Acyl-CoA cholesterol acyltransferase	Get druggable targets OG5_128200	All targets in OG5_128200
Cryptosporidium hominis	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	Get druggable targets OG5_128200	All targets in OG5_128200
Plasmodium knowlesi	diacylglycerol O-acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Plasmodium yoelii	acyl transferase-related	Get druggable targets OG5_128200	All targets in OG5_128200
Cryptosporidium parvum	diacylglycerol acyltransferase 1	Get druggable targets OG5_128200	All targets in OG5_128200
Plasmodium falciparum	diacylglycerol O-acyltransferase	Get druggable targets OG5_128200	All targets in OG5_128200
Loa Loa (eye worm)	diacylglycerol acyltransferase	Get druggable targets OG5_128200	All targets in OG5_128200

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
Entamoeba histolytica	protein kinase, putative	0.0098	0.0047	0.0081
Loa Loa (eye worm)	hypothetical protein	0.026	0.0467	0.0467
Trypanosoma cruzi	cdc2-related kinase 3	0.0095	0.0039	0.0039
Entamoeba histolytica	protein kinase, putative	0.0098	0.0047	0.0081
Brugia malayi	cell division control protein 2 homolog	0.0095	0.0039	0.0082
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1886	0.4698	1
Leishmania major	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0466	0.0466
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0929	0.2208	0.2208
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0625	0.1417	0.3016
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0098	0.0047	0.0047
Trypanosoma brucei	6-phosphofructo-2-kinase 2	0.3858	0.9828	0.9828
Mycobacterium ulcerans	hypothetical protein	0.2316	0.5816	0.5
Schistosoma mansoni	cyclin-dependent kinase 5 activator	0.0253	0.045	0.045
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3858	0.9828	0.9828
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1886	0.4698	1
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3924	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0929	0.2208	0.47
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0259	0.0466	0.7756
Trypanosoma brucei	cdc2-related kinase 3	0.0095	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0088	0.002	0.002
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	0.0307	0.059	0.059
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0424	0.0896	0.154
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3924	1	1
Loa Loa (eye worm)	phosphatidylinositol 4-kinase type 3 alpha isoform 1	0.0259	0.0466	0.0466
Brugia malayi	Protein kinase domain containing protein	0.0098	0.0047	0.0101
Brugia malayi	phosphoinositide-dependent protein kinase I	0.0929	0.2208	0.47
Loa Loa (eye worm)	hypothetical protein	0.0084	0.0011	0.0011
Entamoeba histolytica	protein kinase, putative	0.0929	0.2208	0.3796
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0625	0.1417	0.2436
Leishmania major	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein	0.1675	0.4148	0.4148
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1886	0.4698	1
Entamoeba histolytica	hypothetical protein	0.0098	0.0047	0.0081
Brugia malayi	diacylglycerol acyltransferase	0.0307	0.059	0.1255
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1886	0.4698	0.4698
Trichomonas vaginalis	AGC family protein kinase	0.0937	0.2228	0.4743
Trichomonas vaginalis	phosphatidylinositol 4-kinase, putative	0.0259	0.0466	0.0992
Echinococcus granulosus	cyclin dependent kinase 5	0.0095	0.0039	0.0039
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0259	0.0466	0.7756
Echinococcus granulosus	cyclin dependent kinase	0.0095	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0107	0.0107
Echinococcus granulosus	phosphatidylinositol 4 kinase alpha	0.0259	0.0466	0.0466
Brugia malayi	phosphatidylinositol 4-kinase, catalytic, alpha polypeptide	0.0259	0.0466	0.0992
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0566	0.1263	0.1263
Onchocerca volvulus		0.3924	1	1
Loa Loa (eye worm)	hypothetical protein	0.1185	0.2874	0.2874
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.1326	0.324	0.6897
Trypanosoma brucei	cdc2-related kinase 1	0.0095	0.0039	0.0039
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	0.0307	0.059	1
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0307	0.059	1
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3924	1	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0625	0.1417	0.1417
Echinococcus multilocularis	6 phosphofructo 2 kinase:fructose 2	0.3924	1	1
Echinococcus granulosus	cyclin dependent kinase 5 activator 1	0.0253	0.045	0.045
Echinococcus granulosus	3-phosphoinositide-dependent protein kinase 1	0.0929	0.2208	0.2208
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0039	0.0039
Schistosoma mansoni	6-phosphofructokinase	0.3924	1	1
Echinococcus multilocularis	cyclin dependent kinase	0.0095	0.0039	0.0039
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.2801	0.7079	0.7079
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0098	0.0047	0.0047
Echinococcus granulosus	phosphatidylinositol 3 kinase catalytic subunit	0.0259	0.0466	0.0466
Echinococcus granulosus	cyclin dependent kinase 1	0.0095	0.0039	0.0039
Loa Loa (eye worm)	phosphatidylinositol 3	0.0566	0.1263	0.1263
Loa Loa (eye worm)	hypothetical protein	0.0253	0.045	0.045
Toxoplasma gondii	phosphatidylinositol 3- and 4-kinase	0.0259	0.0466	0.7756
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.096	0.2289	0.3936
Entamoeba histolytica	hypothetical protein	0.152	0.3747	0.6442
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.1326	0.324	0.6897
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0259	0.0466	0.0992
Giardia lamblia	Hypothetical protein	0.2316	0.5816	1
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0915	0.2173	0.4625
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3858	0.9828	0.9828
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.1827	0.4544	0.7813
Echinococcus granulosus	diacylglycerol O acyltransferase 1	0.0307	0.059	0.059
Trypanosoma cruzi	cdc2-related kinase 3	0.0095	0.0039	0.0039
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1675	0.4148	0.4148
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0039	0.0082
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.3924	1	1
Echinococcus multilocularis	cyclin dependent kinase 5 activator 1	0.0253	0.045	0.045
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0039	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0107	0.0107
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0098	0.0047	0.0047
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0259	0.0466	0.0466
Trypanosoma cruzi	6-phosphofructo-2-kinase 1	0.3858	0.9828	0.9828
Echinococcus multilocularis	dual specificity	0.0098	0.0047	0.0047
Entamoeba histolytica	phosphatidylinositol-4,5-bisphosphate 3-kinase, putative	0.0259	0.0466	0.0801
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.0039	0.0039
Echinococcus multilocularis	cyclin dependent kinase 1	0.0095	0.0039	0.0039
Entamoeba histolytica	phosphatidylinositol 4-kinase, putative	0.0259	0.0466	0.0801
Loa Loa (eye worm)	hypothetical protein	0.0088	0.002	0.002
Trypanosoma brucei	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1675	0.4148	0.4148
Schistosoma mansoni	phosphatidylinositol 4-kinase	0.0259	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.0701	0.1615	0.1615
Schistosoma mansoni	serine/threonine protein kinase	0.0929	0.2208	0.2208
Trypanosoma brucei	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0466	0.0466
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0095	0.0039	0.0039
Entamoeba histolytica	cell division protein kinase 2, putative	0.0103	0.0059	0.0101
Echinococcus granulosus	dual specificity	0.0098	0.0047	0.0047
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0307	0.059	0.059
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1185	0.2874	0.2874
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0625	0.1417	0.1417
Trypanosoma cruzi	6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative	0.1675	0.4148	0.4148
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.2801	0.7079	0.7079
Brugia malayi	Protein kinase domain containing protein	0.0095	0.0039	0.0082
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0095	0.0039	0.0039
Trichomonas vaginalis	AGC family protein kinase	0.0929	0.2208	0.47
Brugia malayi	Protein kinase domain containing protein	0.0929	0.2208	0.47
Echinococcus multilocularis	cyclin dependent kinase 1	0.0095	0.0039	0.0039
Entamoeba histolytica	phosphoglycerate mutase family protein, putative	0.2316	0.5816	1
Trichomonas vaginalis	CMGC family protein kinase	0.0095	0.0039	0.0082
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0466	0.0466
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1886	0.4698	0.4698
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0259	0.0466	0.7756
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0095	0.0039	0.0039
Toxoplasma gondii	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	0.0307	0.059	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0259	0.0466	0.0466
Trypanosoma cruzi	phosphatidylinositol 4-kinase alpha, putative	0.0259	0.0466	0.0466
Loa Loa (eye worm)	hypothetical protein	0.225	0.5644	0.5644
Echinococcus multilocularis	Zinc finger, PHD finger	0.0259	0.0466	0.0466
Brugia malayi	hypothetical protein	0.0121	0.0107	0.0228
Loa Loa (eye worm)	phosphatidylinositol 3	0.2436	0.6128	0.6128
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0625	0.1417	0.2436
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1886	0.4698	0.8076
Entamoeba histolytica	protein kinase domain containing protein	0.0098	0.0047	0.0081
Giardia lamblia	Kinase, CMGC CDK	0.0095	0.0039	0.0066
Giardia lamblia	Hypothetical protein	0.2316	0.5816	1
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0625	0.1417	0.3016
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.152	0.3747	0.6442
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.082	0.1924	0.3307
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0098	0.0047	0.0047
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0625	0.1417	0.3016
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0625	0.1417	0.1417
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0095	0.0039	0.0039
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0259	0.0466	0.0992
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1886	0.4698	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0937	0.2228	0.2228
Giardia lamblia	Kinase, CMGC CDK	0.0095	0.0039	0.0066
Entamoeba histolytica	cell division protein kinase 2, putative	0.0095	0.0039	0.0066
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0098	0.0047	0.0047
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.0047	0.0047
Trypanosoma cruzi	cdc2-related kinase 1	0.0095	0.0039	0.0039
Mycobacterium ulcerans	fructose-2,6-bisphosphatase GpmB	0.2316	0.5816	0.5
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1185	0.2874	0.2874
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0095	0.0039	0.0039
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0307	0.059	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1185	0.2874	0.6119
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0625	0.1417	0.3016
Echinococcus multilocularis	phosphatidylinositol 4 kinase alpha	0.0259	0.0466	0.0466
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0095	0.0039	0.0039
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	0.0307	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.3858	0.9828	0.9828
Loa Loa (eye worm)	hypothetical protein	0.0255	0.0455	0.0455
Echinococcus multilocularis	cyclin dependent kinase 5	0.0095	0.0039	0.0039
Loa Loa (eye worm)	hypothetical protein	0.3924	1	1
Trypanosoma cruzi	cdc2-related kinase 1	0.0095	0.0039	0.0039
Echinococcus multilocularis	3 phosphoinositide dependent protein kinase 1	0.0929	0.2208	0.2208
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.2801	0.7079	0.7079

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.2 nM	Inhibition of human DGAT1	ChEMBL.	24900745
IC50 (binding)	= 36 nM	Inhibition of mouse DGAT1	ChEMBL.	24900745
IC50 (binding)	> 10000 nM	Inhibition of human ACAT1	ChEMBL.	24900745

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: CHEMBL2408621

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 1772676