TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 494.396 | Formula: C22H18F4N4O5
H donors: 3 H acceptors: 5 LogP: 3.97 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)[C@@H]1CC[C@H](CC1)Oc1ccc(c(c1)F)NC(=O)c1nnc(o1)Nc1cc(F)c(cc1F)F
InChi: 1S/C22H18F4N4O5/c23-13-8-16(26)18(9-14(13)24)28-22-30-29-20(35-22)19(31)27-17-6-5-12(7-15(17)25)34-11-3-1-10(2-4-11)21(32)33/h5-11H,1-4H2,(H,27,31)(H,28,30)(H,32,33)/t10-,11-
InChiKey: SKTLSADQZOHVDO-XYPYZODXSA-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	sterol O-acyltransferase 1	Starlite/ChEMBL	No references
Homo sapiens	diacylglycerol O-acyltransferase 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	Acyl-CoA cholesterol acyltransferase	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
Schistosoma japonicum	ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative	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
Plasmodium yoelii	acyl transferase-related	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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
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
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133487	All targets in OG5_133487
Schistosoma mansoni	diacylglycerol O-acyltransferase 1	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 berghei	diacylglycerol O-acyltransferase, 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
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
Neospora caninum	diacylglycerol 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
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
Loa Loa (eye worm)	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
Echinococcus multilocularis	diacylglycerol O acyltransferase 1	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
Toxoplasma gondii	acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha	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
Plasmodium vivax	diacylglycerol 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
Candida albicans	Acyl-CoA cholesterol acyltransferase	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

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
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.1641	0.054	0.5
Echinococcus multilocularis	potassium channel subfamily K 8	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Echinococcus granulosus	potassium channel subfamily K 8	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.1641	0.054	0.054
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.1641	0.054	0.054
Echinococcus granulosus	twik family of potassium channels	0.1641	0.054	0.054
Leishmania major	calcium/potassium channel (CAKC), putative	0.1641	0.054	0.5
Echinococcus multilocularis	small conductance calcium activated potassium	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.1641	0.054	0.054
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Leishmania major	hypothetical protein, conserved	0.1641	0.054	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.1641	0.054	0.054
Echinococcus multilocularis	potassium channel subfamily K 8	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.1641	0.054	0.054
Echinococcus granulosus	potassium channel subfamily K	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.1641	0.054	0.054
Onchocerca volvulus		0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Trypanosoma cruzi	ion transport protein, putative	0.1641	0.054	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.1641	0.054	0.054
Loa Loa (eye worm)	TWK-28 protein	0.1641	0.054	0.054
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Schistosoma mansoni	calcium-activated potassium channel	0.1641	0.054	0.054
Echinococcus multilocularis	calcium activated potassium channel variant	0.1641	0.054	0.054
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.1641	0.054	0.5
Echinococcus granulosus	twik family of potassium channels	0.1641	0.054	0.054
Trypanosoma cruzi	ion transport protein, putative	0.1641	0.054	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Echinococcus granulosus	small conductance calcium activated potassium	0.1641	0.054	0.054
Echinococcus multilocularis	twik family of potassium channels	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.1641	0.054	0.054
Giardia lamblia	Hypothetical protein	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.029	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.1641	0.054	0.054
Toxoplasma gondii	ion channel protein	0.1641	0.054	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Echinococcus granulosus	potassium channel subfamily K 8	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.1641	0.054	0.054
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Leishmania major	potassium channel subunit-like protein	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Echinococcus granulosus	calcium activated potassium channel variant	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.1641	0.054	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Toxoplasma gondii	ion channel protein	0.1641	0.054	1
Schistosoma mansoni	sterol O-acyltransferase 1	0.029	0.0041	0.0041
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Schistosoma mansoni	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Echinococcus granulosus	Two pore potassium channel protein sup 9	2.7263	1	1
Loa Loa (eye worm)	uncoordinated protein 58	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	2.7263	1	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Plasmodium falciparum	potassium channel	0.1641	0.054	1
Loa Loa (eye worm)	hypothetical protein	2.7263	1	1
Leishmania major	ion transport protein-like protein	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Onchocerca volvulus		0.1641	0.054	0.5
Echinococcus multilocularis	Two pore potassium channel protein sup 9	2.7263	1	1
Onchocerca volvulus		0.1641	0.054	0.5
Echinococcus multilocularis	twik family of potassium channels	0.1641	0.054	0.054
Trypanosoma brucei	calcium-activated potassium channel, putative	0.1641	0.054	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Leishmania major	hypothetical protein, conserved	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Onchocerca volvulus		0.1641	0.054	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.1641	0.054	0.054
Echinococcus multilocularis	sterol O acyltransferase 1	0.029	0.0041	0.0041
Brugia malayi	hypothetical protein	0.1641	0.054	0.054
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Trypanosoma cruzi	hypothetical protein, conserved	0.1641	0.054	0.5
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Onchocerca volvulus		0.1641	0.054	0.5
Mycobacterium ulcerans	ion transport protein	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	0.0238	0.0022	0.0022
Schistosoma mansoni	calcium-activated potassium channel	0.1641	0.054	0.054
Loa Loa (eye worm)	hypothetical protein	2.5622	0.9394	0.9394
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Schistosoma mansoni	twik family of potassium channels-related	2.7263	1	1
Echinococcus multilocularis	potassium channel subfamily K	0.1641	0.054	0.054
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1641	0.054	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1641	0.054	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1641	0.054	0.5
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.1641	0.054	0.5
Mycobacterium ulcerans	transmembrane cation transporter	0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Onchocerca volvulus		0.1641	0.054	0.5
Plasmodium falciparum	potassium channel	0.1641	0.054	1
Onchocerca volvulus		0.1641	0.054	0.5
Loa Loa (eye worm)	hypothetical protein	0.1641	0.054	0.054
Onchocerca volvulus		0.1641	0.054	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.1641	0.054	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.1641	0.054	0.054
Schistosoma mansoni	twik family of potassium channels-related	0.1641	0.054	0.054
Schistosoma mansoni	hypothetical protein	0.1641	0.054	0.054
Loa Loa (eye worm)	TWK-7 protein	0.1641	0.054	0.054
Brugia malayi	hypothetical protein	0.1641	0.054	0.054
Schistosoma mansoni	calcium-activated potassium channel	0.1641	0.054	0.054
Plasmodium vivax	potassium channel, putative	0.1641	0.054	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.1641	0.054	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.1641	0.054	0.054
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.1641	0.054	0.054
Plasmodium vivax	potassium channel, putative	0.1641	0.054	1
Echinococcus granulosus	sterol O acyltransferase 1	0.029	0.0041	0.0041

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.015 uM	Inhibition of human DGAT1	ChEMBL.	No reference
IC50 (binding)	= 6.5 uM	Inhibition of human ACAT1	LITERATURE.	No reference

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: CHEMBL3133015

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1847659