TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.585 | Formula: C27H26N4O3S
H donors: 3 H acceptors: 5 LogP: 6.06 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)c1ccc(cc1)Nc1nnc(s1)Cc1ccccc1)N[C@H](C(=O)O)C(C)C
InChi: 1S/C27H26N4O3S/c1-17(2)24(26(33)34)29-25(32)21-10-8-19(9-11-21)20-12-14-22(15-13-20)28-27-31-30-23(35-27)16-18-6-4-3-5-7-18/h3-15,17,24H,16H2,1-2H3,(H,28,31)(H,29,32)(H,33,34)/t24-/m0/s1
InChiKey: OSXIQEPXWCPZJK-DEOSSOPVSA-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	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
Neospora caninum	sterol 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
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
Cryptosporidium hominis	acyl-CoA:diacylglycerol acyltransferase 1-related enzyme	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
Neospora caninum	diacylglycerol acyltransferase, 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
Plasmodium knowlesi	diacylglycerol O-acyltransferase, putative	Get druggable targets OG5_128200	All targets in OG5_128200
Plasmodium vivax	diacylglycerol O-acyltransferase, 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
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
Brugia malayi	diacylglycerol acyltransferase	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
Theileria parva	diacylglycerol O-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
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
Loa Loa (eye worm)	hypothetical protein	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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Plasmodium falciparum	diacylglycerol O-acyltransferase	0.0153	0.0067	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0279	0.039	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	conserved hypothetical protein	0.0175	0.0123	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0279	0.039	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0279	0.039	0.0326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0157	0.0077	0.031
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0175	0.0123	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Loa Loa (eye worm)	diacylglycerol acyltransferase	0.0153	0.0067	0.1704
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0279	0.039	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0279	0.039	1
Plasmodium vivax	diacylglycerol O-acyltransferase, putative	0.0153	0.0067	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trypanosoma cruzi	hypothetical protein, conserved	0.14	0.3283	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0157	0.0077	0.031
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Toxoplasma gondii	FATC domain-containing protein	0.0157	0.0077	0.031
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0279	0.039	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0279	0.039	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0157	0.0077	0.031
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0175	0.0123	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0157	0.0077	0.001
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0279	0.039	1
Echinococcus multilocularis	serine protein kinase ATM	0.0157	0.0077	0.001
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0279	0.039	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0279	0.039	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0279	0.039	0.0326
Loa Loa (eye worm)	hypothetical protein	0.0157	0.0077	0.1962
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0157	0.0077	0.001
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.4002	1	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0157	0.0077	0.031
Giardia lamblia	GTOR	0.0279	0.039	0.5
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0279	0.039	0.0326
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0175	0.0123	0.1742
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0279	0.039	0.0978
Leishmania major	hypothetical protein, conserved	0.1453	0.3422	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Echinococcus granulosus	serine protein kinase ATM	0.0157	0.0077	0.001
Trypanosoma cruzi	target of rapamycin kinase 3	0.0279	0.039	0.0978
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0279	0.039	1
Loa Loa (eye worm)	hypothetical protein	0.0175	0.0123	0.315
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0279	0.039	0.0978
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0279	0.039	0.0326
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0279	0.039	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0279	0.039	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.03 uM	Inhibition of human recombinant DGAT1 expressed in baculovirus infected Sf9 cells after 60 mins by scintillation counting method	ChEMBL.	22405833
IC50 (binding)	= 0.3 uM	Inhibition of human recombinant DGAT1 in Chang cells using [14C]-glycerol as substrate assessed as decrease in triglycerides synthesis after 6 hrs by HPLC analysis	ChEMBL.	22405833
permeability (ADMET)	= 0.4 10'-7 cm/s	Permeability across human Caco2 cell membrane	ChEMBL.	22405833

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: CHEMBL2012633

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 1634471