TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 405.321 | Formula: C20H22Cl2N4O
H donors: 1 H acceptors: 2 LogP: 5.65 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCNC(=O)c1nn(c(c1C)n1cccc1)c1ccc(cc1Cl)Cl
InChi: 1S/C20H22Cl2N4O/c1-3-4-5-10-23-19(27)18-14(2)20(25-11-6-7-12-25)26(24-18)17-9-8-15(21)13-16(17)22/h6-9,11-13H,3-5,10H2,1-2H3,(H,23,27)
InChiKey: FVRAHOUSXRPGHJ-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	cannabinoid receptor 2 (macrophage)	Starlite/ChEMBL	References
Homo sapiens	cannabinoid receptor 1 (brain)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	cysteine synthase	0.0075	0.9022	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0865	0.0064
Trichomonas vaginalis	cysteine synthase, putative	0.0075	0.9022	1
Trypanosoma cruzi	cystathionine beta-synthase, putative	0.0075	0.9022	1
Mycobacterium leprae	PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A)	0.0075	0.9022	1
Trypanosoma cruzi	cysteine synthase, putative	0.0075	0.9022	1
Leishmania major	DNA polymerase eta, putative	0.0019	0.0865	0.0064
Trichomonas vaginalis	threonine synthase, putative	0.0075	0.9022	1
Loa Loa (eye worm)	hypothetical protein	0.0081	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0865	0.0064
Trypanosoma cruzi	cystathionine beta-synthase, putative	0.0075	0.9022	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0865	0.0057
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0865	1
Onchocerca volvulus		0.0019	0.0812	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0865	0.0958
Trypanosoma cruzi	serine sulfhydrylase	0.0075	0.9022	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0865	0.0064
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0865	0.0064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Onchocerca volvulus	Serine racemase homolog	0.0019	0.0812	0.5
Trichomonas vaginalis	cysteine synthase, putative	0.0075	0.9022	1
Entamoeba histolytica	cysteine synthase A, putative	0.0075	0.9022	0.8936
Mycobacterium tuberculosis	Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B)	0.0075	0.9022	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0865	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0865	0.0064
Mycobacterium tuberculosis	Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450)	0.0075	0.9022	1
Mycobacterium ulcerans	cystathionine beta-synthase	0.0075	0.9022	1
Trichomonas vaginalis	cysteine synthase, putative	0.0075	0.9022	1
Entamoeba histolytica	cysteine synthase A, putative	0.0075	0.9022	0.8936
Brugia malayi	Pyridoxal-phosphate dependent enzyme family protein	0.0075	0.9022	1
Mycobacterium ulcerans	cysteine synthase B	0.0075	0.9022	1
Schistosoma mansoni	cysteine synthase	0.0075	0.9022	1
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0865	1
Trichomonas vaginalis	cysteine synthase, putative	0.0075	0.9022	1
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0865	0.0064
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0865	0.0064
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0865	0.0064
Chlamydia trachomatis	tryptophan synthase subunit beta	0.0019	0.0812	0.5
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0865	0.0057
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0865	0.0958
Trypanosoma cruzi	cysteine synthase, putative	0.0075	0.9022	1
Trypanosoma cruzi	cystathionine beta-synthase, putative	0.0075	0.9022	1
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0865	0.0064
Toxoplasma gondii	CBS family protein	0.0075	0.9022	1
Brugia malayi	cbs-prov protein	0.0075	0.9022	1
Trypanosoma cruzi	cystathionine beta-synthase	0.0075	0.9022	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0865	0.0064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0865	0.0064
Leishmania major	cystathionine beta-synthase	0.0075	0.9022	1
Entamoeba histolytica	cysteine synthase A, putative	0.0075	0.9022	0.8936
Trypanosoma cruzi	cystathionine beta-synthase	0.0075	0.9022	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0865	0.0064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Trypanosoma brucei	threonine synthase, putative	0.0019	0.0812	0.09
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0865	1
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0865	0.0064
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0865	0.0958
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Trichomonas vaginalis	threonine synthase, putative	0.0075	0.9022	1
Trypanosoma cruzi	serine sulfhydrylase	0.0075	0.9022	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0865	0.0064
Mycobacterium leprae	Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450)	0.0075	0.9022	1
Trichomonas vaginalis	cysteine synthase, putative	0.0075	0.9022	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Trypanosoma cruzi	cystathionine beta-synthase	0.0075	0.9022	1
Trypanosoma cruzi	serine sulfhydrylase	0.0075	0.9022	1
Trypanosoma cruzi	serine sulfhydrylase	0.0075	0.9022	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0865	0.0064
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0865	0.0958
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0865	0.0057
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Leishmania major	cysteine synthase	0.0075	0.9022	1
Mycobacterium tuberculosis	Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A)	0.0075	0.9022	1
Trichomonas vaginalis	cysteine synthase, putative	0.0075	0.9022	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0865	0.0064
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0865	0.0064
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0865	0.0958
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0865	1
Loa Loa (eye worm)	cbs-prov protein	0.0075	0.9022	0.8936
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0865	1
Mycobacterium ulcerans	cysteine synthase a CysK1	0.0075	0.9022	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0865	0.0064
Entamoeba histolytica	Acid sphingomyelinase-like phosphodiesterase, putative	0.0081	1	1
Trypanosoma brucei	cystathionine beta-synthase, putative	0.0075	0.9022	1
Trypanosoma brucei	unspecified product	0.0019	0.0865	0.0958
Toxoplasma gondii	pyridoxal-phosphate dependent superfamily protein	0.0075	0.9022	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0865	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 81 nM	Displacement of [3H]CP-55,940 from recombinant human CB1 receptor transfected in HEK cells	ChEMBL.	20943290
Ki (binding)	= 205.9 nM	Displacement of [3H]CP-55,940 from recombinant human CB2 receptor transfected in HEK cells	ChEMBL.	20943290

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: CHEMBL1631162

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 1465225