TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.825 | Formula: C17H19ClN6O2
H donors: 1 H acceptors: 4 LogP: 3.05 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(=O)n(Cc2ccncc2)c2c(c1=O)n1cc([nH]c1n2)C.Cl
InChi: 1S/C17H18N6O2.ClH/c1-3-8-21-15(24)13-14(20-16-19-11(2)9-22(13)16)23(17(21)25)10-12-4-6-18-7-5-12;/h4-7,9H,3,8,10H2,1-2H3,(H,19,20);1H
InChiKey: CGPDDBVQKRLDKE-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 A3 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b 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	hypothetical protein	adenosine A1 receptor	326 aa	305 aa	21.0 %
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 cruzi	dihydrofolate reductase-thymidylate synthase	0.0663	0.3713	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0663	0.3713	1
Schistosoma mansoni	hypothetical protein	0.0165	0.0788	0.0781
Trichomonas vaginalis	glucosylceramidase, putative	0.0265	0.1378	1
Schistosoma mansoni	transcription factor btf3	0.0036	0.0031	0.0023
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0067	0.0265
Schistosoma mansoni	lozenge	0.0056	0.0146	0.0138
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.1734	1	0.5
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.1734	1	0.5
Loa Loa (eye worm)	runx1	0.0056	0.0146	0.0146
Echinococcus multilocularis	Protein lozenge	0.0056	0.0146	0.0138
Entamoeba histolytica	hypothetical protein	0.0036	0.0031	1
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0229	0.1469
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Brugia malayi	Heterochromatin protein 1	0.007	0.0229	0.0221
Trichomonas vaginalis	glucosylceramidase, putative	0.0265	0.1378	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0265	0.1378	1
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0049	0.0136
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.1734	1	0.5
Brugia malayi	hypothetical protein	0.0442	0.2419	0.2412
Echinococcus multilocularis	geminin	0.0165	0.0788	0.0781
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0663	0.3713	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.0897	0.6431
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0413	0.0413
Trichomonas vaginalis	conserved hypothetical protein	0.0039	0.0049	0.0136
Trichomonas vaginalis	chromobox protein, putative	0.007	0.0229	0.1469
Entamoeba histolytica	hypothetical protein	0.0036	0.0031	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0095	0.0381	0.0373
Echinococcus granulosus	chromobox protein 1	0.007	0.0229	0.0221
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0663	0.3713	1
Brugia malayi	jmjC domain containing protein	0.0035	0.0027	0.0019
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0027	0.0019
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.0413	0.0406
Entamoeba histolytica	hypothetical protein	0.0036	0.0031	1
Schistosoma mansoni	hypothetical protein	0.0069	0.0226	0.0218
Onchocerca volvulus	Glucosylceramidase homolog	0.0174	0.0842	0.3482
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0039	0.0049	0.0205
Loa Loa (eye worm)	ICD-1 protein	0.0036	0.0031	0.0031
Onchocerca volvulus		0.0442	0.2419	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0265	0.1378	0.1371
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0663	0.3713	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0265	0.1378	1
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.0058	0.005
Echinococcus granulosus	dihydrofolate reductase	0.1734	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0265	0.1378	1
Echinococcus multilocularis	chromobox protein 1	0.007	0.0229	0.0221
Trichomonas vaginalis	glucosylceramidase, putative	0.0265	0.1378	1
Brugia malayi	jmjC domain containing protein	0.0095	0.0381	0.0373
Echinococcus multilocularis	chromobox protein 1	0.007	0.0229	0.0221
Loa Loa (eye worm)	dihydrofolate reductase	0.1734	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.0413	0.0406
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0031	0.0023
Trichomonas vaginalis	chromobox protein, putative	0.0042	0.0067	0.0265
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0031	0.0023
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0663	0.3713	1
Schistosoma mansoni	chromobox protein	0.007	0.0229	0.0221
Echinococcus multilocularis	dihydrofolate reductase	0.1734	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Entamoeba histolytica	hypothetical protein	0.0036	0.0031	1
Brugia malayi	chromobox protein homolog 3	0.0039	0.0049	0.0041
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.0413	0.0413
Echinococcus granulosus	geminin	0.0165	0.0788	0.0781
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Schistosoma mansoni	chromobox protein	0.007	0.0229	0.0221
Loa Loa (eye worm)	hypothetical protein	0.0442	0.2419	0.2419
Schistosoma mansoni	jumonji domain containing protein	0.0076	0.0265	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0008	0.0008
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0031	0.0023
Chlamydia trachomatis	dihydrofolate reductase	0.1734	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0049	0.0049
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0027	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0442	0.2419	0.2419
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0032	0.0008	0.0008
Schistosoma mansoni	hypothetical protein	0.0165	0.0788	0.0781
Echinococcus multilocularis	transcription factor btf3	0.0036	0.0031	0.0023
Echinococcus granulosus	chromobox protein 1	0.007	0.0229	0.0221
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0095	0.0381	0.0373
Trichomonas vaginalis	glucosylceramidase, putative	0.0183	0.0897	0.6431
Schistosoma mansoni	hypothetical protein	0.0036	0.0031	0.0023
Schistosoma mansoni	dihydrofolate reductase	0.1734	1	1
Loa Loa (eye worm)	heterochromatin protein 1	0.007	0.0229	0.0229
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0042	0.0067	0.0277
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0226	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0707	0.0707
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0265	0.1378	0.1378
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0226	0.0218
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0027	0.0019
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0027	0.0019
Loa Loa (eye worm)	jmjC domain-containing protein	0.006	0.0174	0.0174
Loa Loa (eye worm)	hypothetical protein	0.005	0.0114	0.0114
Onchocerca volvulus		0.0151	0.0707	0.2922
Brugia malayi	beta-NAC-like protein	0.0036	0.0031	0.0023
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0027	0.0019
Echinococcus granulosus	transcription factor btf3	0.0036	0.0031	0.0023
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.0058	0.005
Trichomonas vaginalis	glucosylceramidase, putative	0.0174	0.0842	0.6023
Brugia malayi	hypothetical protein	0.0036	0.0031	0.0023
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0833	0.471	0.4706
Brugia malayi	hypothetical protein	0.0151	0.0707	0.0699
Brugia malayi	Dihydrofolate reductase	0.1734	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1000 nM	Antagonist activity at human cloned adenosine A2B cells expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP production	ChEMBL.	19006671
Ki (binding)	= 141 nM	Displacement of [3H]MRE3008F20 from human cloned adenosine A3 receptor expressed in CHO cells	ChEMBL.	19006671
Ki (binding)	> 1000 nM	Displacement of [3H]DPCPX from human cloned adenosine A1 receptor expressed in CHO cells	ChEMBL.	19006671
Ki (binding)	> 1000 nM	Displacement of [3H]ZM241385 from human cloned adenosine A2A receptor expressed in CHO cells	ChEMBL.	19006671

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: CHEMBL454444

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 957561