TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 463.919 | Formula: C23H22ClN7O2
H donors: 1 H acceptors: 5 LogP: 4.2 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCn1cc2c(n1)nc(n1c2nc(n1)c1ccco1)NC(=O)Cc1cccc(c1)Cl)C
InChi: 1S/C23H22ClN7O2/c1-14(2)8-9-30-13-17-20(28-30)27-23(25-19(32)12-15-5-3-6-16(24)11-15)31-22(17)26-21(29-31)18-7-4-10-33-18/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,27,28,32)
InChiKey: YNOOWRUDBQSIPX-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 A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	References
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 %
Brugia malayi	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium vivax	ataxin-2 like protein, putative	0.0077	0.0621	1
Entamoeba histolytica	hypothetical protein	0.0261	0.2662	1
Echinococcus multilocularis	dna polymerase eta	0.0047	0.0286	0.0318
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0025	0.0046	0.0048
Brugia malayi	MH2 domain containing protein	0.0025	0.0046	0.0042
Schistosoma mansoni	hypothetical protein	0.0292	0.3004	0.3783
Schistosoma mansoni	hypothetical protein	0.0021	0.0003	0.0004
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0292	0.3004	0.3372
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0048	0.0297	0.1557
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0047	0.0285	0.3126
Brugia malayi	Bromodomain containing protein	0.0039	0.02	0.0197
Plasmodium vivax	importin-beta 2, putative	0.0058	0.0406	0.4392
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0485	0.5
Brugia malayi	Bromodomain containing protein	0.0077	0.0617	0.0613
Brugia malayi	Ets-domain containing protein	0.0148	0.1403	0.14
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0784	0.0784
Trypanosoma cruzi	DNA polymerase eta, putative	0.0047	0.0286	0.3158
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0048	0.0297	0.337
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0485	0.7225
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0306	0.0306
Toxoplasma gondii	isocitrate dehydrogenase	0.0048	0.0297	0.337
Loa Loa (eye worm)	hypothetical protein	0.0126	0.1166	0.1166
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0485	0.0541
Brugia malayi	Fli-1 protein	0.0448	0.4737	0.4735
Plasmodium falciparum	ataxin-2 like protein, putative	0.0077	0.0621	1
Loa Loa (eye worm)	transcription factor SMAD2	0.037	0.3874	0.3874
Loa Loa (eye worm)	hypothetical protein	0.0044	0.025	0.025
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.0306	0.0385
Leishmania major	GTP-binding protein, putative	0.0042	0.0237	0.2148
Onchocerca volvulus		0.0049	0.0306	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0292	0.3004	0.3002
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0784	0.0983
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0042	0.0237	0.5
Brugia malayi	MH1 domain containing protein	0.0025	0.0046	0.0042
Toxoplasma gondii	HEAT repeat-containing protein	0.0058	0.0406	0.5596
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0784	0.0987
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0048	0.0297	0.1557
Entamoeba histolytica	hypothetical protein	0.0261	0.2662	1
Plasmodium falciparum	importin beta, putative	0.0058	0.0406	0.4392
Loa Loa (eye worm)	ets-domain-containing protein	0.0021	0.0003	0.0003
Schistosoma mansoni	transcription factor LCR-F1	0.0261	0.2662	0.3352
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0228	0.0228
Trypanosoma cruzi	PAB1-binding protein , putative	0.0077	0.0621	1
Leishmania major	DNA polymerase eta, putative	0.0047	0.0286	0.3158
Schistosoma mansoni	ets-related	0.0021	0.0003	0.0004
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0042	0.0237	0.2148
Echinococcus granulosus	snurportin 1	0.0615	0.6594	0.8303
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0035	0.015	0.0184
Schistosoma mansoni	importin beta-1	0.0058	0.0406	0.0511
Schistosoma mansoni	hypothetical protein	0.063	0.6762	0.8515
Echinococcus multilocularis	GPCR, family 2	0.0292	0.3004	0.3372
Loa Loa (eye worm)	hypothetical protein	0.0072	0.0568	0.0568
Schistosoma mansoni	elf1	0.0021	0.0003	0.0004
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0022	0.0027
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0046	0.0058
Loa Loa (eye worm)	DNA-binding protein D-ETS-3	0.0021	0.0003	0.0003
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0201	0.0201
Loa Loa (eye worm)	D-ets-2 protein	0.0021	0.0003	0.0003
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0022	0.002
Schistosoma mansoni	hypothetical protein	0.0292	0.3004	0.3783
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0485	0.0611
Trypanosoma brucei	DNA polymerase eta, putative	0.0047	0.0286	0.1286
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0042	0.0237	0.0233
Schistosoma mansoni	bromodomain containing protein	0.0065	0.0484	0.0609
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0042	0.0237	0.0237
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0253	0.2574	0.2574
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0021	0.0003	0.0003
Brugia malayi	ImpB/MucB/SamB family protein	0.0047	0.0286	0.0283
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0048	0.0297	0.337
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0048	0.0297	0.337
Loa Loa (eye worm)	MH2 domain-containing protein	0.0025	0.0046	0.0046
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0025	0.0046	0.0053
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0261	0.2662	0.2987
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0292	0.3004	0.3372
Brugia malayi	hypothetical protein	0.0077	0.0621	0.0618
Schistosoma mansoni	microtubule-associated protein tau	0.0736	0.7941	1
Schistosoma mansoni	ets-related	0.0448	0.4737	0.5965
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0485	0.0607
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0048	0.0297	0.0329
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0048	0.0297	0.1557
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.0174	0.0214
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0048	0.0297	0.0297
Echinococcus granulosus	importin subunit beta 1	0.0058	0.0406	0.0507
Schistosoma mansoni	hypothetical protein	0.0292	0.3004	0.3783
Echinococcus granulosus	dna polymerase eta	0.0047	0.0286	0.0356
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0485	0.7225
Brugia malayi	MH1 domain containing protein	0.0025	0.0046	0.0042
Loa Loa (eye worm)	fli-1 protein	0.0448	0.4737	0.4737
Schistosoma mansoni	polyomavirus enhancer activator 3 pea3	0.0021	0.0003	0.0004
Brugia malayi	Isocitrate dehydrogenase	0.0048	0.0297	0.0293
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0025	0.0046	0.0058
Echinococcus granulosus	GPCR family 2	0.0292	0.3004	0.378
Trypanosoma brucei	importin beta-1 subunit, putative	0.0058	0.0406	0.4392
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0784	0.0877
Schistosoma mansoni	DNA polymerase eta	0.0047	0.0286	0.036
Echinococcus granulosus	GA binding protein alpha chain	0.0148	0.1403	0.1764
Entamoeba histolytica	hypothetical protein	0.0261	0.2662	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0035	0.015	0.0164
Schistosoma mansoni	ran	0.0042	0.0237	0.0298
Echinococcus multilocularis	tumor protein p63	0.0332	0.3454	0.3877
Brugia malayi	MH2 domain containing protein	0.0025	0.0046	0.0042
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0823	0.8903	1
Schistosoma mansoni	ran	0.0042	0.0237	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0003	0.0003
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0048	0.0297	0.0373
Loa Loa (eye worm)	hypothetical protein	0.063	0.6762	0.6762
Brugia malayi	Importin beta-1 subunit	0.0058	0.0406	0.0402
Echinococcus multilocularis	GA binding protein alpha chain	0.0148	0.1403	0.1573
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0485	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0077	0.0621	1
Echinococcus granulosus	Smad4	0.0025	0.0046	0.0053
Brugia malayi	Smad1	0.0025	0.0046	0.0042
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0148	0.1403	0.1403
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0047	0.0285	1
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0042	0.0237	0.2148
Trypanosoma brucei	PAB1-binding protein , putative	0.0077	0.0621	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0048	0.0297	0.0329
Schistosoma mansoni	ets	0.0021	0.0003	0.0004
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0485	0.5
Trypanosoma brucei	importin beta-1 subunit, putative	0.0058	0.0406	0.4392
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0042	0.0237	0.2148
Schistosoma mansoni	hypothetical protein	0.0292	0.3004	0.3783
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0485	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.037	0.3874	0.3874
Trichomonas vaginalis	importin beta-1, putative	0.0047	0.0285	1
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0046	0.0058
Schistosoma mansoni	hypothetical protein	0.0374	0.3912	0.4927
Schistosoma mansoni	smad	0.0025	0.0046	0.0058
Plasmodium falciparum	ataxin-2 like protein, putative	0.0077	0.0621	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.0174	0.0191
Echinococcus multilocularis	snurportin 1	0.0615	0.6594	0.7405
Toxoplasma gondii	LsmAD domain-containing protein	0.0077	0.0621	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0784	0.0781
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0286	0.0286
Brugia malayi	RNA, U transporter 1	0.0164	0.1585	0.1582
Leishmania major	importin beta-1 subunit, putative	0.0047	0.0285	0.3126
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0292	0.3004	0.3002
Echinococcus granulosus	mothers against decapentaplegic 5	0.0025	0.0046	0.0053
Echinococcus granulosus	tumor protein p63	0.0332	0.3454	0.4348
Echinococcus granulosus	microtubule associated protein 2	0.0736	0.7941	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0048	0.0297	0.337
Schistosoma mansoni	hypothetical protein	0.0615	0.6594	0.8304
Brugia malayi	MH2 domain containing protein	0.037	0.3874	0.3872
Echinococcus multilocularis	importin subunit beta 1	0.0058	0.0406	0.0452
Echinococcus granulosus	smad	0.0025	0.0046	0.0053
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0048	0.0297	0.1557
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0048	0.0297	0.0329
Echinococcus granulosus	geminin	0.0374	0.3912	0.4924
Brugia malayi	follicle stimulating hormone receptor	0.0253	0.2574	0.2571
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0061	0.0443	0.0494
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0261	0.2662	0.3349
Schistosoma mansoni	gabp alpha	0.0148	0.1403	0.1767
Schistosoma mansoni	hypothetical protein	0.0021	0.0003	0.0004
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0784	0.0987
Schistosoma mansoni	hypothetical protein	0.0261	0.2662	0.3352
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0406	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0621	0.0621
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0784	0.0877
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0047	0.0285	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0025	0.0046	0.0048
Schistosoma mansoni	hypothetical protein	0.0035	0.015	0.0188
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0292	0.3004	0.378
Schistosoma mansoni	Smad4	0.0025	0.0046	0.0058
Echinococcus multilocularis	isocitrate dehydrogenase	0.0048	0.0297	0.0329
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0485	0.0611
Brugia malayi	isocitrate dehydrogenase	0.0048	0.0297	0.0293
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0048	0.0297	0.0369
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0784	0.0987
Echinococcus multilocularis	smad	0.0025	0.0046	0.0048
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0615	0.6594	0.6594
Loa Loa (eye worm)	Smad1	0.0025	0.0046	0.0046
Echinococcus multilocularis	geminin	0.0374	0.3912	0.4392
Schistosoma mansoni	smad1 5 8 and	0.0025	0.0046	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0003	0.0003
Brugia malayi	Ets-domain containing protein	0.0148	0.1403	0.14
Loa Loa (eye worm)	MH1 domain-containing protein	0.0025	0.0046	0.0046
Brugia malayi	hypothetical protein	0.005	0.0318	0.0315
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0022	0.0023
Schistosoma mansoni	hypothetical protein	0.0374	0.3912	0.4927
Brugia malayi	hypothetical protein	0.0261	0.2662	0.2659
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0292	0.3004	0.378
Echinococcus multilocularis	microtubule associated protein 2	0.0736	0.7941	0.8919
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0292	0.3004	0.3004
Leishmania major	hypothetical protein, conserved	0.0077	0.0621	1
Brugia malayi	PHD-finger family protein	0.0025	0.0049	0.0045
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0784	0.0983
Brugia malayi	latrophilin 2 splice variant baaae	0.063	0.6762	0.6761
Loa Loa (eye worm)	hypothetical protein	0.0292	0.3004	0.3004
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0042	0.0237	0.0294
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0042	0.0237	0.0262
Echinococcus multilocularis	Smad4	0.0025	0.0046	0.0048
Entamoeba histolytica	hypothetical protein	0.0047	0.0285	0.0198
Entamoeba histolytica	hypothetical protein	0.0261	0.2662	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0061	0.0443	0.0554
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0048	0.0297	0.0329

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1390 nM	Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced adenylyl cyclase activity	ChEMBL.	19501513
Ki (binding)	= 1.86 nM	Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells	ChEMBL.	19501513
Ki (binding)	= 13.7 nM	Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	19501513
Ki (binding)	= 273 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	19501513
pKi (binding)	= -2.44 nM	Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells	ChEMBL.	19501513
pKi (binding)	= -0.27 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: CHEMBL576185

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 1073459