TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 390.263 | Formula: C19H17Cl2N3O2
H donors: 2 H acceptors: 1 LogP: 4.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc2c(cc1OC)Cc1c2[nH]nc1NCc1c(Cl)cccc1Cl
InChi: 1S/C19H17Cl2N3O2/c1-25-16-7-10-6-12-18(11(10)8-17(16)26-2)23-24-19(12)22-9-13-14(20)4-3-5-15(13)21/h3-5,7-8H,6,9H2,1-2H3,(H2,22,23,24)
InChiKey: XJVMQJCEZHAOTI-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	eukaryotic translation initiation factor 2-alpha kinase 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania major	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma congolense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania mexicana	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma brucei	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania braziliensis	protein kinase	Get druggable targets OG5_130490	All targets in OG5_130490
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130490	All targets in OG5_130490
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania infantum	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	Get druggable targets OG5_130490	All targets in OG5_130490
Brugia malayi	hypothetical protein	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Trypanosoma brucei gambiense	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Loa Loa (eye worm)	PEK/HRI protein kinase	Get druggable targets OG5_130490	All targets in OG5_130490
Leishmania donovani	protein kinase, putative	Get druggable targets OG5_130490	All targets in OG5_130490
Entamoeba histolytica	protein kinase domain containing protein	Get druggable targets OG5_130490	All targets in OG5_130490

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	acyl-CoA synthetase, putative	0.0023	0.1031	0.1755
Toxoplasma gondii	propionate-CoA ligase	0.0007	0	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.1031	1
Echinococcus multilocularis	geminin	0.0165	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.1031	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0008	0.0079	0.009
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0079	0.0079
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0602	0.5844
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.1031	1
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1031	0.1176
Brugia malayi	MH2 domain containing protein	0.0008	0.0079	0.009
Loa Loa (eye worm)	hypothetical protein	0.0145	0.8765	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.1031	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1031	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Toxoplasma gondii	Acetyl-coenzyme A synthetase 2, putative	0.0007	0	0.5
Echinococcus granulosus	eukaryotic translation initiation factor 2 alpha	0.01	0.5873	0.5873
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1031	0.1755
Trypanosoma brucei	eukaryotic translation initiation factor 2-alpha kinase 1, putative	0.01	0.5873	1
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.8765	0.8765
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0662	1
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0079	0.0079
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0662	1
Echinococcus multilocularis	muscleblind protein	0.0145	0.8765	0.8765
Loa Loa (eye worm)	hypothetical protein	0.0145	0.8765	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0008	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0662	0.0755
Loa Loa (eye worm)	MH1 domain-containing protein	0.0008	0.0079	0.009
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0662	0.6421
Echinococcus multilocularis	smad	0.0008	0.0079	0.0079
Onchocerca volvulus		0.0023	0.1031	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0662	0.0755
Echinococcus multilocularis	eukaryotic translation initiation factor 2 alpha	0.01	0.5873	0.5873
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0662	0.6421
Brugia malayi	Muscleblind-like protein	0.0145	0.8765	1
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.1031	0.1755
Entamoeba histolytica	protein kinase domain containing protein	0.01	0.5873	1
Schistosoma mansoni	smad	0.0008	0.0079	0.0079
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.7019	0.8008
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1031	0.1176
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0008	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0662	0.0755
Entamoeba histolytica	protein kinase domain containing protein	0.01	0.5873	1
Trichomonas vaginalis	antibiotic synthetase, putative	0.0007	0	0.5
Echinococcus granulosus	smad	0.0008	0.0079	0.0079
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1031	0.1176
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0662	0.5
Brugia malayi	Smad1	0.0008	0.0079	0.009
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0023	0.1031	1
Leishmania major	protein kinase, putative	0.01	0.5873	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0008	0.0079	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1031	0.1176
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.1031	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1031	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0602	0.5844
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.1031	1
Schistosoma mansoni	hypothetical protein	0.0165	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1031	0.1176
Brugia malayi	MH2 domain containing protein	0.0008	0.0079	0.009
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0662	0.0755
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.7019	0.8008
Trypanosoma brucei	protein kinase, putative	0.01	0.5873	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1031	0.1755
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0008	0.0079	0.0079
Brugia malayi	MH1 domain containing protein	0.0008	0.0079	0.009
Echinococcus multilocularis	Smad4	0.0008	0.0079	0.0079
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.1031	0.1176
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0602	0.5844
Loa Loa (eye worm)	PEK/HRI protein kinase	0.01	0.5873	0.67
Brugia malayi	MH1 domain containing protein	0.0008	0.0079	0.009
Echinococcus granulosus	muscleblind protein	0.0145	0.8765	0.8765
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0007	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.1031	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0016	0.0602	0.5844
Schistosoma mansoni	smad1 5 8 and	0.0008	0.0079	0.0079
Brugia malayi	MH2 domain containing protein	0.0118	0.7019	0.8008
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0007	0	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.1031	0.1755
Brugia malayi	hypothetical protein	0.01	0.5873	0.67
Echinococcus granulosus	Smad4	0.0008	0.0079	0.0079
Schistosoma mansoni	Smad4	0.0008	0.0079	0.0079
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.1031	0.1755
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0662	0.0755
Loa Loa (eye worm)	Smad1	0.0008	0.0079	0.009
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.1031	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0008	0.0079	0.0079
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.1031	1
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0007	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.6	Inhibition of human HRI kinase	ChEMBL.	19854648

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: CHEMBL578663

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 1080636