TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 342.394 | Formula: C21H18N4O
H donors: 1 H acceptors: 4 LogP: 3.8 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(nc(nc1c1ccccc1)NC(=O)C(C)C)c1ccccc1
InChi: 1S/C21H18N4O/c1-14(2)20(26)25-21-23-18(15-9-5-3-6-10-15)17(13-22)19(24-21)16-11-7-4-8-12-16/h3-12,14H,1-2H3,(H,23,24,25,26)
InChiKey: HXIDASJJPDIVQR-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 A2a receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A1 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
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0014	0.0042	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0585	0.3815	0.4206
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.0336	0.0779
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0041	0.0222	0.0245
Schistosoma mansoni	inositol monophosphatase	0.004	0.0212	0.0234
Echinococcus granulosus	thioredoxin glutathione reductase	0.0041	0.0222	0.0245
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0012	0.0014
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0103	0.0631	0.0895
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1381	0.9069	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.004	0.0212	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0212	0.0188
Entamoeba histolytica	carbonic anhydrase, putative	0.1183	0.7765	1
Brugia malayi	Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog	0.0191	0.1211	0.1324
Mycobacterium tuberculosis	Probable oxidoreductase	0.0103	0.0631	0.0895
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0381	0.042
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0212	0.017
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0014	0.0042	0.0047
Trypanosoma cruzi	trypanothione reductase, putative	0.0041	0.0218	0.0195
Schistosoma mansoni	carbonic anhydrase-related	0.0585	0.3815	0.4206
Schistosoma mansoni	aldehyde dehydrogenase	0.0065	0.0381	0.042
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0012	0.0014
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0093	0.0563	0.0791
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3815	0.4198
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.004	0.0212	0.017
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0061	0.0054
Mycobacterium ulcerans	carbonic anhydrase	0.1183	0.7765	0.7756
Echinococcus granulosus	cpg binding protein	0.0033	0.0165	0.0182
Trichomonas vaginalis	conserved hypothetical protein	0.0186	0.1176	0.1139
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0585	0.3815	0.4199
Plasmodium falciparum	thioredoxin reductase	0.0041	0.0218	0.0466
Treponema pallidum	NADH oxidase	0.0014	0.0042	0.5
Trichomonas vaginalis	inositol monophosphatase, putative	0.004	0.0212	0.017
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0304	0.0322
Schistosoma mansoni	hypothetical protein	0.0017	0.0061	0.0068
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0014	0.0042	0.0047
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0381	0.034
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.001	0.0018	0.0007
Schistosoma mansoni	hypothetical protein	0.0037	0.0192	0.0211
Mycobacterium tuberculosis	Probable dehydrogenase	0.0093	0.0563	0.0791
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.0304	0.0323
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0061	0.0068
Schistosoma mansoni	inositol monophosphatase	0.004	0.0212	0.0234
Schistosoma mansoni	carbonic anhydrase-related	0.0585	0.3815	0.4206
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.004	0.0212	0.0449
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1381	0.9069	1
Schistosoma mansoni	hypothetical protein	0.0585	0.3815	0.4206
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0192	0.0198
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0093	0.0563	0.0791
Trypanosoma brucei	carbonic anhydrase-like protein	0.1381	0.9069	1
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0212	0.0188
Trypanosoma brucei	trypanothione reductase	0.0041	0.0218	0.0195
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0041	0.0218	0.0267
Plasmodium vivax	glutathione reductase, putative	0.0041	0.0218	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0036	0.0184	0.0216
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.004	0.0212	0.017
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0585	0.3815	0.4199
Echinococcus granulosus	carbonic anhydrase II	0.1381	0.9069	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0061	0.0068
Schistosoma mansoni	cpg binding protein	0.0031	0.0154	0.0169
Echinococcus granulosus	inositol monophosphatase 1	0.004	0.0212	0.0234
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1381	0.9069	1
Schistosoma mansoni	hypothetical protein	0.0017	0.0061	0.0068
Echinococcus multilocularis	cpg binding protein	0.0033	0.0165	0.0182
Echinococcus granulosus	carbonic anhydrase	0.0585	0.3815	0.4206
Loa Loa (eye worm)	thioredoxin reductase	0.0041	0.0218	0.0227
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.001	0.0018	0.0007
Toxoplasma gondii	thioredoxin reductase	0.0041	0.0218	0.0466
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0103	0.0631	0.059
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0014	0.0042	0.0034
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.0192	0.0199
Echinococcus multilocularis	carbonic anhydrase	0.0585	0.3815	0.4206
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0061	0.0068
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0061	0.0054
Loa Loa (eye worm)	glutathione reductase	0.0041	0.0218	0.0227
Loa Loa (eye worm)	hypothetical protein	0.0191	0.1211	0.1323
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.101	0.662	1
Plasmodium falciparum	glutathione reductase	0.0041	0.0218	0.0466
Schistosoma mansoni	carbonic anhydrase	0.1183	0.7765	0.8562
Loa Loa (eye worm)	carbonic anhydrase 3	0.1381	0.9069	1
Toxoplasma gondii	hypothetical protein	0.0585	0.3815	1
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0061	0.0055
Echinococcus multilocularis	inositol monophosphatase 1	0.004	0.0212	0.0234
Plasmodium falciparum	carbonic anhydrase	0.0585	0.3815	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0103	0.0631	0.0895
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0061	0.0068
Brugia malayi	CXXC zinc finger family protein	0.0031	0.0154	0.0157
Onchocerca volvulus		0.0031	0.0154	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0066	0.0382	0.0422
Leishmania major	carbonic anhydrase-like protein	0.1381	0.9069	1
Trichomonas vaginalis	conserved hypothetical protein	0.1522	1	1
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.1381	0.9069	1
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1183	0.7765	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1381	0.9069	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0212	0.0188
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0061	0.0055
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.0154	0.0156
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0065	0.0381	0.0515
Brugia malayi	Inositol-1	0.004	0.0212	0.0221
Brugia malayi	Thioredoxin reductase	0.0041	0.0218	0.0228
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0585	0.3815	0.4199
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.1381	0.9069	1
Schistosoma mansoni	hypothetical protein	0.044	0.2858	0.3151
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0512	0.3329	0.4997
Brugia malayi	glutathione reductase	0.0041	0.0218	0.0228
Schistosoma mansoni	carbonic anhydrase-related	0.0585	0.3815	0.4206
Schistosoma mansoni	carbonic anhydrase	0.0585	0.3815	0.4206
Echinococcus multilocularis	carbonic anhydrase II	0.1381	0.9069	1
Leishmania major	trypanothione reductase	0.0041	0.0218	0.0195
Echinococcus granulosus	carbonic anhydrase	0.0585	0.3815	0.4206
Mycobacterium tuberculosis	Probable reductase	0.0093	0.0563	0.0791
Plasmodium vivax	thioredoxin reductase, putative	0.0041	0.0218	1
Schistosoma mansoni	cpg binding protein	0.0033	0.0165	0.0182
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0585	0.3815	0.4198
Schistosoma mansoni	cpg binding protein	0.0033	0.0165	0.0182
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.0304	0.0322
Loa Loa (eye worm)	inositol-1	0.004	0.0212	0.022
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0585	0.3815	0.4199
Schistosoma mansoni	hypothetical protein	0.0017	0.0061	0.0068
Loa Loa (eye worm)	cytochrome P450 family protein	0.0023	0.0104	0.0101
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0065	0.0381	0.042
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.0304	0.0323
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3815	0.4198
Brugia malayi	Cytochrome P450 family protein	0.0023	0.0104	0.0102
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.004	0.0212	0.0188
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0014	0.0042	0.0047
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.1381	0.9069	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0061	0.0068
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0061	0.0068
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0093	0.0563	0.0791
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0065	0.0381	0.042
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0093	0.0563	0.0791
Toxoplasma gondii	aldehyde dehydrogenase	0.0065	0.0381	0.0898
Echinococcus granulosus	GPCR family 2	0.0017	0.0061	0.0068
Leishmania major	carbonic anhydrase family protein, putative	0.1183	0.7765	0.8556
Echinococcus granulosus	dnaJ subfamily B	0.044	0.2858	0.3151
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0381	0.034
Echinococcus granulosus	carbonic anhydrase	0.0585	0.3815	0.4206
Echinococcus multilocularis	dnaJ subfamily B	0.044	0.2858	0.3151
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0065	0.0381	0.034
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0585	0.3815	0.4199
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0014	0.0042	0.5
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0672	0.4385	0.6603
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3815	0.4198
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0065	0.0381	0.0375
Echinococcus multilocularis	carbonic anhydrase	0.0585	0.3815	0.4206
Trichomonas vaginalis	conserved hypothetical protein	0.1522	1	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0093	0.0563	0.0499

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 43 %	Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells at 1 uM	ChEMBL.	18258439
Activity (binding)	= 43 %	Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells at 1 uM	ChEMBL.	18258439
Activity (functional)	= 134 %	Activity at human adenosine A1 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP production by TR-FRET assay	ChEMBL.	18258439
Activity (functional)	= 134 %	Activity at human adenosine A1 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP production by TR-FRET assay	ChEMBL.	18258439
Ki (binding)	= 2.9 nM	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	18258439
Ki (binding)	= 2.9 nM	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells	ChEMBL.	18258439
Ki (binding)	= 35.3 nM	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells	ChEMBL.	18258439
Ki (binding)	= 35.3 nM	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells	ChEMBL.	18258439

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: CHEMBL440416

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 515268