TDR Targets

Basic information

Technical information

TDR Targets ID: 1507638
Name: N-[5-(3-fluoropyridin-4-yl)-6-pyridin-3-ylpyr azin-2-yl]cyclopropanecarboxamide
MW: 335.335 | Formula: C18H14FN5O
H donors: 1 H acceptors: 5 LogP: 1.03 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CC1)Nc1cnc(c(n1)c1cccnc1)c1ccncc1F
InChi: 1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)
InChiKey: XUYURJQIMYCWBB-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

N-[5-(3-fluoro-4-pyridyl)-6-(3-pyridyl)pyrazin-2-yl]cyclopropanecarboxamide
N-[5-(3-fluoro-4-pyridyl)-6-(3-pyridyl)-2-pyrazinyl]cyclopropanecarboxamide
N-[5-(3-fluoropyridin-4-yl)-6-pyridin-3-yl-pyrazin-2-yl]cyclopropanecarboxamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 2, subfamily C, polypeptide 19	Starlite/ChEMBL	References
Homo sapiens	adenosine A2b receptor	Starlite/ChEMBL	References
Mus musculus	adenosine A2b receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126582	All targets in OG5_126582
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	dro/myosuppressin receptor	adenosine A2b receptor	332 aa	325 aa	22.5 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %
Leishmania major	cytochrome p450-like protein	cytochrome P450, family 2, subfamily C, polypeptide 19	490 aa	411 aa	23.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0071	0.1846	0.1846
Echinococcus granulosus	nephrin	0.0092	0.3268	0.3268
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Echinococcus multilocularis	anosmin 1	0.0071	0.1846	0.1846
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0071	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0071	0.1846	0.2667
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0116	0.4923	0.7111
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0116	0.4923	0.7111
Echinococcus multilocularis	anosmin 1	0.0071	0.1846	0.1846
Brugia malayi	hypothetical protein	0.0145	0.6923	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Loa Loa (eye worm)	hypothetical protein	0.0145	0.6923	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0092	0.3268	0.472
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0071	0.1846	0.1846
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0118	0.5103	0.7371
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0071	0.1846	0.5
Leishmania major	hypothetical protein, conserved	0.0071	0.1846	0.5
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0071	0.1846	0.1846
Echinococcus multilocularis	Netrin receptor DCC	0.0071	0.1846	0.1846
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0092	0.3268	0.3268
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0071	0.1846	0.1846
Schistosoma mansoni	cell adhesion molecule	0.0168	0.8578	1
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0116	0.4923	0.4923
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0095	0.3502	0.5058
Trypanosoma cruzi	hypothetical protein, conserved	0.0071	0.1846	0.5
Echinococcus granulosus	EG95	0.0071	0.1846	0.1846
Echinococcus granulosus	twitchin	0.0094	0.3422	0.3422
Loa Loa (eye worm)	hypothetical protein	0.0145	0.6923	1
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Echinococcus multilocularis	Immunoglobulin	0.0073	0.2	0.2
Brugia malayi	Fibronectin type III domain containing protein	0.0071	0.1846	0.2667
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0071	0.1846	0.2152
Echinococcus granulosus	contactin	0.0116	0.4923	0.4923
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0116	0.4923	0.4923
Echinococcus multilocularis	Netrin receptor DCC	0.0071	0.1846	0.1846
Brugia malayi	Fibronectin type III domain containing protein	0.0071	0.1846	0.2667
Brugia malayi	Lethal protein 805	0.0071	0.1846	0.2667
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0116	0.4923	0.4923
Brugia malayi	myotactin form B	0.0071	0.1846	0.2667
Echinococcus granulosus	titin	0.0092	0.3268	0.3268
Schistosoma mansoni	cell adhesion molecule	0.0116	0.4923	0.5739
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Loa Loa (eye worm)	lethal protein 805	0.0071	0.1846	0.2667
Echinococcus granulosus	anosmin 1	0.0071	0.1846	0.1846
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0071	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0092	0.3268	0.472
Brugia malayi	SPRY domain containing protein	0.0071	0.1846	0.2667
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Schistosoma mansoni	neuroglian	0.0116	0.4923	0.5739
Schistosoma mansoni	cell adhesion molecule	0.0092	0.3268	0.381
Loa Loa (eye worm)	CAMK protein kinase	0.0092	0.3268	0.472
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0116	0.4923	0.7111
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0071	0.1846	0.1846
Schistosoma mansoni	titin	0.0092	0.3268	0.381
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0095	0.3502	0.3502
Echinococcus granulosus	cell adhesion molecule	0.0071	0.1846	0.1846
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0116	0.4923	0.4923
Brugia malayi	Protein-tyrosine phosphatase	0.0071	0.1846	0.2667
Schistosoma mansoni	factor for adipocyte differentiation	0.0071	0.1846	0.2152
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0092	0.3268	0.472
Schistosoma mansoni	protein tyrosine phosphatase	0.0071	0.1846	0.2152
Schistosoma mansoni	hypothetical protein	0.0071	0.1846	0.2152
Echinococcus granulosus	anosmin 1	0.0071	0.1846	0.1846
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Echinococcus multilocularis	roundabout 2	0.0116	0.4923	0.4923
Loa Loa (eye worm)	UNCoordinated family member	0.0071	0.1846	0.2667
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0095	0.3502	0.3502
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0071	0.1846	0.5
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0073	0.2	0.2332
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0095	0.3502	0.5058
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0071	0.1846	0.2667
Schistosoma mansoni	tripartite motif protein trim9	0.0071	0.1846	0.2152
Onchocerca volvulus		0.0071	0.1846	0.565
Schistosoma mansoni	hemicentin	0.0092	0.3268	0.381
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Schistosoma mansoni	factor for adipocyte differentiation	0.0071	0.1846	0.2152
Schistosoma mansoni	cell adhesion molecule	0.0092	0.3268	0.381
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0071	0.1846	0.1846
Schistosoma mansoni	hypothetical protein	0.0071	0.1846	0.2152
Onchocerca volvulus		0.0092	0.3268	1
Schistosoma mansoni	cell adhesion molecule	0.0116	0.4923	0.5739
Loa Loa (eye worm)	hypothetical protein	0.0118	0.5077	0.7333
Onchocerca volvulus		0.0092	0.3268	1
Echinococcus multilocularis	Immunoglobulin	0.0073	0.2	0.2
Schistosoma mansoni	myosin-binding protein-related	0.0092	0.3268	0.381
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0071	0.1846	0.2152
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0071	0.1846	0.2667
Echinococcus granulosus	Netrin receptor DCC	0.0071	0.1846	0.1846
Echinococcus granulosus	roundabout 2	0.0116	0.4923	0.4923
Onchocerca volvulus		0.0071	0.1846	0.565
Schistosoma mansoni	ephrin receptor	0.0092	0.3294	0.384
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2	0.2889
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0071	0.1846	0.2152
Schistosoma mansoni	nephrin	0.0116	0.4923	0.5739
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Schistosoma mansoni	vesicular amine transporter	0.0073	0.2	0.2332
Brugia malayi	Fibronectin type III domain containing protein	0.0145	0.6923	1
Echinococcus granulosus	neuroglian	0.0094	0.3422	0.3422
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2	0.2889
Echinococcus multilocularis	usherin	0.0071	0.1846	0.1846
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0071	0.1846	0.5
Loa Loa (eye worm)	hypothetical protein	0.0097	0.3655	0.528
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Schistosoma mansoni	titin	0.0092	0.3268	0.381
Echinococcus multilocularis	cell adhesion molecule	0.0071	0.1846	0.1846
Onchocerca volvulus		0.0071	0.1846	0.565
Loa Loa (eye worm)	projectin	0.0092	0.3268	0.472
Schistosoma mansoni	nephrin	0.0165	0.8345	0.9728
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2	0.2889
Onchocerca volvulus		0.0071	0.1846	0.565
Loa Loa (eye worm)	hypothetical protein	0.0116	0.4923	0.7111
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0092	0.3294	0.3294
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0118	0.5103	0.7371
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0116	0.4923	0.4923
Onchocerca volvulus		0.0071	0.1846	0.565
Loa Loa (eye worm)	hypothetical protein	0.0092	0.3268	0.472
Loa Loa (eye worm)	hypothetical protein	0.0092	0.3268	0.472
Echinococcus multilocularis	titin	0.0092	0.3268	0.3268
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Schistosoma mansoni	factor for adipocyte differentiation	0.0071	0.1846	0.2152
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0073	0.2	0.2
Brugia malayi	protein unc-22	0.0092	0.3268	0.472
Brugia malayi	myotactin form A	0.0071	0.1846	0.2667
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0071	0.1846	0.1846
Schistosoma mansoni	tyrosine kinase	0.0065	0.1448	0.1687
Echinococcus multilocularis	anosmin 1	0.0071	0.1846	0.1846
Onchocerca volvulus		0.0071	0.1846	0.565
Brugia malayi	Fibronectin type III domain containing protein	0.0071	0.1846	0.2667
Onchocerca volvulus		0.0071	0.1846	0.565
Brugia malayi	Lethal protein 805	0.0071	0.1846	0.2667
Echinococcus multilocularis	roundabout 2	0.0116	0.4923	0.4923
Onchocerca volvulus		0.0071	0.1846	0.565
Echinococcus multilocularis	Fibronectin, type III	0.0071	0.1846	0.1846
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0071	0.1846	0.2667
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0071	0.1846	0.1846
Echinococcus granulosus	Fibronectin type III	0.0071	0.1846	0.1846
Brugia malayi	Fibronectin type III domain containing protein	0.0071	0.1846	0.2667
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0116	0.4923	0.7111
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0071	0.1846	0.2667
Echinococcus granulosus	titin	0.0092	0.3268	0.3268
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0092	0.3294	0.3294
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0116	0.4923	0.7111
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0145	0.6923	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Echinococcus granulosus	anosmin 1	0.0071	0.1846	0.1846
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0116	0.4923	0.5739
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0092	0.3268	0.472
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0097	0.3655	0.3655
Schistosoma mansoni	hypothetical protein	0.0092	0.3268	0.381
Loa Loa (eye worm)	hypothetical protein	0.0145	0.6923	1
Onchocerca volvulus		0.0071	0.1846	0.565
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0073	0.2	0.2332
Brugia malayi	hypothetical protein	0.0071	0.1846	0.2667
Echinococcus granulosus	usherin	0.0071	0.1846	0.1846
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0071	0.1846	0.1846
Echinococcus granulosus	roundabout 2	0.0116	0.4923	0.4923
Echinococcus multilocularis	neuroglian	0.0116	0.4923	0.4923
Echinococcus multilocularis	transfer RNA-Phe	0.0092	0.3268	0.3268
Echinococcus granulosus	Netrin receptor DCC	0.0071	0.1846	0.1846
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0071	0.1846	0.2152
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0071	0.1846	0.2667
Onchocerca volvulus		0.0071	0.1846	0.565
Echinococcus granulosus	G1Y162 protein	0.0071	0.1846	0.1846
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0071	0.1846	0.1846
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0071	0.1846	0.2667
Schistosoma mansoni	serine/threonine protein kinase	0.0092	0.3268	0.381
Brugia malayi	Fibronectin type III domain containing protein	0.0071	0.1846	0.2667
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0092	0.3268	0.472
Echinococcus granulosus	neuroglian	0.0116	0.4923	0.4923
Loa Loa (eye worm)	hypothetical protein	0.0118	0.5077	0.7333
Loa Loa (eye worm)	hypothetical protein	0.0071	0.1846	0.2667
Onchocerca volvulus		0.0092	0.3268	1
Echinococcus multilocularis	neuroglian	0.0094	0.3422	0.3422
Schistosoma mansoni	titin	0.0071	0.1846	0.2152
Echinococcus granulosus	Immunoglobulin	0.0073	0.2	0.2
Echinococcus granulosus	defective proboscis extension response	0.0073	0.2	0.2
Echinococcus multilocularis	titin	0.0071	0.1846	0.1846
Loa Loa (eye worm)	myotactin form A	0.0071	0.1846	0.2667
Onchocerca volvulus		0.0071	0.1846	0.565

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 49.9 %	Antiasthamatic activity in ovalbumin-sensitized BALB/c mouse model assessed as inhibition of methacholine-induced airway hyperresponsiveness at 3 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge relative to control	ChEMBL.	24900298
Activity (functional)	= 67.4 %	Antiasthamatic activity in ovalbumin-sensitized BALB/c mouse model assessed as inhibition of methacholine-induced airway hyperresponsiveness at 10 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge relative to control	ChEMBL.	24900298
Activity (functional)	= 73.6 %	Antiasthamatic activity in ovalbumin-sensitized BALB/c mouse model assessed as inhibition of methacholine-induced airway hyperresponsiveness at 1 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge relative to control	ChEMBL.	24900298
Cmax (ADMET)	= 17.4 ug ml-1	Cmax in BALB/c mouse at 10 mg/kg, po	ChEMBL.	24900298
IC50 (functional)	= 120 nM	Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as inhibition of NECA-induced increase of intracellular cAMP level after 30 mins by ELISA	ChEMBL.	24900298
IC50 (functional)	= 512 nM	Antagonist activity at mouse adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-induced increase of intracellular cAMP level after 30 mins by ELISA	ChEMBL.	24900298
IC50 (ADMET)	= 5 uM	Inhibition of CYP3A4 in human liver microsomes	ChEMBL.	24900298
IC50 (ADMET)	> 25 uM	Inhibition of CYP1A2 in human liver microsomes	ChEMBL.	24900298
IC50 (ADMET)	> 25 uM	Inhibition of CYP2C9 in human liver microsomes	ChEMBL.	24900298
IC50 (ADMET)	> 25 uM	Inhibition of CYP2D6 in human liver microsomes	ChEMBL.	24900298
Inhibition (functional)	= 0 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of total IgG production at 10 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (functional)	= 7 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of total IgE production at 10 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (functional)	= 7 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of total IgG production at 1 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (functional)	= 12 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of total IgE production at 3 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (functional)	= 12 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of total IgG production at 3 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (binding)	= 17 %	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells at 2.5 uM after 60 mins by scintillation proximity assay	ChEMBL.	24900298
Inhibition (binding)	= 17 %	Binding affinity to human adenosine A2A receptor at 10 uM	ChEMBL.	22148859
Inhibition (binding)	= 38 %	Displacement of [3H]NECA from human adenosine A3 receptor expressed in HeLa cells at 10 uM after 3 hrs by filtration binding assay	ChEMBL.	24900298
Inhibition (binding)	= 38 %	Binding affinity to human adenosine A3 receptor at 10 uM	ChEMBL.	22148859
Inhibition (functional)	= 41 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of total IgE production at 1 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (functional)	= 42 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of IL-4 production in bronchoalveolar lavage fluid at 10 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge relative to control	ChEMBL.	24900298
Inhibition (functional)	= 44 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of IL-13 production in bronchoalveolar lavage fluid at 10 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge relative to control	ChEMBL.	24900298
Inhibition (functional)	= 50 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of IgE production at 3 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (binding)	= 56 %	Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells at 10 uM after 90 mins by filtration binding assay	ChEMBL.	24900298
Inhibition (binding)	= 56 %	Binding affinity to human adenosine A1 receptor at 10 uM	ChEMBL.	22148859
Inhibition (binding)	= 61 %	Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HeLa cells at 25 uM after 60 mins by scintillation proximity assay	ChEMBL.	24900298
Inhibition (functional)	= 80 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of IgE production at 1 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Inhibition (functional)	= 81 %	Antiasthamatic activity in ovalbumin-sensitized airway hyperresponsiveness BALB/c mouse model assessed as inhibition of IgE production at 10 mg/kg, po qd for 6 days administered 1 hr before ovalbumin challenge	ChEMBL.	24900298
Ki (binding)	= 24 nM	Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay	ChEMBL.	24900298
Ki (binding)	= 24 nM	Binding affinity to human adenosine A2B receptor at 10 uM	ChEMBL.	22148859
Ki (ADMET)	= 2.6 uM	Inhibition of CYP2C19 in human liver microsomes	ChEMBL.	24900298
Papp (ADMET)	= 23 10'-6 cm/s	Apparent permeability from basolateral to apical side in human Caco2 cells at 12.5 uM	ChEMBL.	24900298
Papp (ADMET)	= 37 10'-6 cm/s	Apparent permeability from apical to basolateral side in human Caco2 cells at 12.5 uM	ChEMBL.	24900298
PPB (ADMET)	= 82 %	Plasma protein binding in mouse by ultrafiltration assay	ChEMBL.	24900298
PPB (ADMET)	= 89 %	Plasma protein binding in human by ultrafiltration assay	ChEMBL.	24900298
Tmax (ADMET)	= 0.25 hr	Tmax in BALB/c mouse at 10 mg/kg, po	ChEMBL.	24900298

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.

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External resources for this compound

ChEMBL: CHEMBL1672627

Bibliographic References

2 literature references were collected for this gene.

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Detailed information for compound 1507638