TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.919 | Formula: C23H22ClN7O3
H donors: 1 H acceptors: 5 LogP: 4.3 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCn1nc2c(c1)c1nc(nn1c(n2)NC(=O)COc1ccc(cc1)Cl)c1ccco1)C
InChi: 1S/C23H22ClN7O3/c1-14(2)9-10-30-12-17-20(28-30)27-23(25-19(32)13-34-16-7-5-15(24)6-8-16)31-22(17)26-21(29-31)18-4-3-11-33-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,27,28,32)
InChiKey: AELXUYMSGIUIDF-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	adenosine A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2a receptor	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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0038	0.0128	0.207
Brugia malayi	TAR-binding protein	0.0058	0.0354	0.0902
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.008	0.0617	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0028	0.0015	0.0037
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0069	0.0482	0.1068
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.008	0.0617	1
Loa Loa (eye worm)	hypothetical protein	0.013	0.1198	0.3052
Schistosoma mansoni	hypothetical protein	0.0028	0.0015	0.0121
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0053	0.0296	0.0296
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0427	0.0948
Onchocerca volvulus		0.0053	0.0296	0.0234
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0053	0.0296	0.2471
Onchocerca volvulus		0.013	0.1198	0.2324
Echinococcus granulosus	histone lysine methyltransferase setb	0.0053	0.0296	0.0296
Brugia malayi	RNA recognition motif domain containing protein	0.0058	0.0354	0.0902
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0051	0.0274	0.0274
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0028	0.0015	0.0037
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0028	0.0015	0.0015
Echinococcus multilocularis	tar DNA binding protein	0.0058	0.0354	0.0354
Onchocerca volvulus		0.0417	0.4509	1
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0354	0.2955
Brugia malayi	MH2 domain containing protein	0.0315	0.3332	0.849
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0033	0.0074	0.1204
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.0238	0.0528
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0189	0.042
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0427	0.0948
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0053	0.0296	0.2471
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.008	0.0617	0.5155
Echinococcus multilocularis	survival motor neuron protein 1	0.0215	0.2173	0.2173
Brugia malayi	Pre-SET motif family protein	0.0053	0.0296	0.0754
Trypanosoma cruzi	target of rapamycin kinase 3	0.0064	0.0428	0.6934
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0354	0.2955
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0189	0.042
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.019	0.0421
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0089	0.0719	0.1832
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0058	0.0354	0.0902
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0617	0.1369
Loa Loa (eye worm)	RNA binding protein	0.0058	0.0354	0.0902
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.019	0.0421
Giardia lamblia	GTOR	0.008	0.0617	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.0244	0.054
Schistosoma mansoni	hypothetical protein	0.0028	0.0015	0.0121
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.008	0.0617	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0053	0.0296	0.2471
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0028	0.0015	0.0015
Brugia malayi	Latrophilin receptor protein 2	0.0028	0.0015	0.0037
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.008	0.0617	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.0244	0.054
Brugia malayi	latrophilin 2 splice variant baaae	0.0061	0.0393	0.1001
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0089	0.0719	0.1832
Toxoplasma gondii	target of rapamycin (TOR), putative	0.006	0.0379	1
Schistosoma mansoni	hypothetical protein	0.0044	0.0195	0.1629
Echinococcus granulosus	survival motor neuron protein 1	0.0215	0.2173	0.2173
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0064	0.0428	0.6934
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0393	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0296	0.0754
Echinococcus granulosus	GPCR family 2	0.0028	0.0015	0.0015
Brugia malayi	Pre-SET motif family protein	0.0366	0.3924	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0617	0.1369
Trichomonas vaginalis	PIKK family atypical protein kinase	0.008	0.0617	0.1369
Loa Loa (eye worm)	hypothetical protein	0.0215	0.2173	0.5536
Loa Loa (eye worm)	phosphatidylinositol 3	0.008	0.0617	0.1573
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0354	0.2955
Echinococcus granulosus	tar DNA binding protein	0.0058	0.0354	0.0354
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.0189	0.042
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0354	0.2955
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0053	0.0296	0.2471
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0427	0.0948
Schistosoma mansoni	tar DNA-binding protein	0.0058	0.0354	0.2955
Loa Loa (eye worm)	MH2 domain-containing protein	0.0315	0.3332	0.849
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.019	0.0421
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.008	0.0617	0.5
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0053	0.0296	0.0296
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0089	0.0719	0.1832
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.0238	0.0528
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.008	0.0617	0.0617
Schistosoma mansoni	hypothetical protein	0.0028	0.0015	0.0121
Loa Loa (eye worm)	TAR-binding protein	0.0058	0.0354	0.0902
Brugia malayi	hypothetical protein	0.0215	0.2173	0.5536
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0052	0.0292	0.0646
Echinococcus multilocularis	GPCR, family 2	0.0028	0.0015	0.0015
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.008	0.0617	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0054	0.0312	0.0691
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.008	0.0617	0.0617
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0028	0.0015	0.0015
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0064	0.0428	0.6934
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0366	0.3924	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0427	0.0948
Loa Loa (eye worm)	hypothetical protein	0.0089	0.0719	0.1832
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Trichomonas vaginalis	PIKK family atypical protein kinase	0.006	0.0379	0.0841
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0028	0.0015	0.0015
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0048	0.0244	0.054
Schistosoma mansoni	survival motor neuron protein	0.0044	0.0195	0.1629
Schistosoma mansoni	hypothetical protein	0.0028	0.0015	0.0121
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0043	0.019	0.0421
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0015	0.0037
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0044	0.0195	0.0497
Schistosoma mansoni	hypothetical protein	0.0061	0.0393	0.328
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.008	0.0617	1
Plasmodium vivax	SET domain protein, putative	0.0053	0.0296	0.5
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.008	0.0617	1
Schistosoma mansoni	cellular tumor antigen P53	0.013	0.1198	1
Trichomonas vaginalis	set domain proteins, putative	0.0417	0.4509	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0315	0.3332	0.849
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0064	0.0427	0.0948
Brugia malayi	RNA binding protein	0.0058	0.0354	0.0902
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.008	0.0617	0.1573

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 16.1 nM	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	19501513
Ki (binding)	= 2306 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	19501513
pKi (binding)	= -3.36 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	19501513
pKi (binding)	= -1.21 nM	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	19501513

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: CHEMBL574502

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 1075128