TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 530.618 | Formula: C29H34N6O4
H donors: 0 H acceptors: 4 LogP: 5 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCCc1c(c2onc(n2)N2CCCC2)c(c2n1nc(cc2c1ccccc1)N1CCOCC1)C(=O)OCC
InChi: 1S/C29H34N6O4/c1-3-10-22-24(27-30-29(32-39-27)34-13-8-9-14-34)25(28(36)38-4-2)26-21(20-11-6-5-7-12-20)19-23(31-35(22)26)33-15-17-37-18-16-33/h5-7,11-12,19H,3-4,8-10,13-18H2,1-2H3
InChiKey: NBXLBDCDGRUOCF-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

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
Homo sapiens	sterol 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	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	Get druggable targets OG5_133487	All targets in OG5_133487
Plasmodium yoelii	acyl transferase-related	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Plasmodium falciparum	diacylglycerol O-acyltransferase	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 granulosus	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Cryptosporidium hominis	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	Get druggable targets OG5_128200	All targets in OG5_128200
Schistosoma mansoni	sterol O-acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	hypothetical protein	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
Theileria parva	diacylglycerol O-acyltransferase, putative	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
Candida albicans	Acyl-CoA cholesterol acyltransferase	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Neospora caninum	diacylglycerol 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
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	Get druggable targets OG5_128200	All targets in OG5_128200
Brugia malayi	diacylglycerol acyltransferase	Get druggable targets OG5_128200	All targets in OG5_128200
Echinococcus multilocularis	sterol O acyltransferase 1	Get druggable targets OG5_133487	All targets in OG5_133487
Loa Loa (eye worm)	diacylglycerol acyltransferase	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
Schistosoma japonicum	Diacylglycerol O-acyltransferase 1, 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
Schistosoma japonicum	Diacylglycerol O-acyltransferase 1, putative	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
Cryptosporidium parvum	diacylglycerol acyltransferase 1	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

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	sterol O-acyltransferase 1	492 aa	413 aa	25.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0332	0.0193	0.0587
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Loa Loa (eye worm)	hypothetical protein	0.1058	0.2058	0.3346
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0573	0.0812	0.1167
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trypanosoma cruzi	hypothetical protein, conserved	0.1435	0.3028	0.8753
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0573	0.0812	0.2348
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0332	0.0193	0.2373
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0332	0.0193	0.2373
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0332	0.0193	0.0587
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0257	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Loa Loa (eye worm)	phosphatidylinositol 3	0.0472	0.0553	0.09
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1603	0.3459	1
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0332	0.0193	0.0587
Echinococcus multilocularis	sterol O acyltransferase 1	0.029	0.0085	0.0085
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.1058	0.2058	0.2058
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.1118	0.2213	0.6399
Loa Loa (eye worm)	phosphatidylinositol 3	0.0332	0.0193	0.0313
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0332	0.0193	0.0193
Loa Loa (eye worm)	phosphatidylinositol 3	0.0332	0.0193	0.0313
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0332	0.0193	0.0557
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.4149	1	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0472	0.0553	0.1599
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0332	0.0193	0.0277
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.2966	0.6962	0.6962
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.1363	0.2844	0.8221
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0332	0.0193	1
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.2966	0.6962	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0802	0.1401	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.029	0.0085	0.0122
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0332	0.0193	0.2373
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1603	0.3459	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0332	0.0193	0.0193
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0573	0.0812	0.2348
Loa Loa (eye worm)	hypothetical protein	0.0545	0.0742	0.1206
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0332	0.0193	0.2373
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0332	0.0193	0.0193
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0417	0.0412	0.1814
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0573	0.0812	0.2348
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0332	0.0193	0.0557
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0573	0.0812	0.2348
Loa Loa (eye worm)	hypothetical protein	0.029	0.0085	0.0138
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.1502	0.32	0.9251
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0741	0.1245	0.3601
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0332	0.0193	0.0587
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Echinococcus granulosus	sterol O acyltransferase 1	0.029	0.0085	0.0085
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0332	0.0193	0.0557
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1603	0.3459	1
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.2966	0.6962	0.6962
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.1118	0.2213	0.6399
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.1603	0.3459	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0332	0.0193	0.0557
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.1603	0.3459	1
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.1603	0.3459	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0332	0.0193	0.2373
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Entamoeba histolytica	hypothetical protein	0.1287	0.2647	0.7652
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0332	0.0193	0.0557
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0332	0.0193	0.0193
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.1058	0.2058	0.5949
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.1603	0.3459	1
Leishmania major	hypothetical protein, conserved	0.1536	0.3287	1
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0332	0.0193	0.0587
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0573	0.0812	0.2348
Trypanosoma cruzi	target of rapamycin kinase 3	0.0332	0.0193	0.0557
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0573	0.0812	0.2348
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0257	0	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Loa Loa (eye worm)	phosphatidylinositol 3	0.265	0.615	1
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.1287	0.2647	0.7652
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0332	0.0193	0.0277
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0573	0.0812	0.2348
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0573	0.0812	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0332	0.0193	0.0557
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.1058	0.2058	0.2058

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.1 uM	Inhibition of human liver flag-tagged DGAT1 expressed in baculovirus infected insect cells after 2 hrs	ChEMBL.	20833038
IC50 (binding)	= 0.1 uM	Inhibition of DGAT1 in human Caco-2 cells after 30 mins	ChEMBL.	20833038
IC50 (binding)	= 0.77 uM	Inhibition of human full-length flag-tagged ACAT1 expressed in baculovirus infected insect cells after 10 mins	ChEMBL.	20833038

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: CHEMBL1257209

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 1265294