TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.466 | Formula: C26H23NO3
H donors: 1 H acceptors: 2 LogP: 4.2 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=C(N=C2C(=C(O)CCC2)C1C#Cc1ccccc1)c1ccccc1
InChi: 1S/C26H23NO3/c1-2-30-26(29)24-20(17-16-18-10-5-3-6-11-18)23-21(14-9-15-22(23)28)27-25(24)19-12-7-4-8-13-19/h3-8,10-13,20,28H,2,9,14-15H2,1H3
InChiKey: HALLMJJHWFISPL-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
Rattus norvegicus	Adenosine A1 receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 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
Onchocerca volvulus		Adenosine A1 receptor	326 aa	304 aa	21.1 %
Brugia malayi	hypothetical protein	Adenosine A1 receptor	326 aa	305 aa	21.0 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	315 aa	21.6 %
Onchocerca volvulus	Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog	Adenosine A1 receptor	326 aa	286 aa	22.7 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	311 aa	21.2 %
Echinococcus multilocularis	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Echinococcus granulosus	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	23.1 %
Loa Loa (eye worm)	hypothetical protein	Adenosine A1 receptor	326 aa	300 aa	24.3 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Adenosine A1 receptor	326 aa	317 aa	24.6 %
Echinococcus granulosus	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Schistosoma japonicum	Alpha-1A adrenergic receptor, putative	Adenosine A1 receptor	326 aa	295 aa	28.1 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Adenosine A1 receptor	326 aa	327 aa	24.8 %
Schistosoma mansoni	dro/myosuppressin receptor	Adenosine A1 receptor	326 aa	326 aa	22.1 %
Schistosoma japonicum	5-hydroxytryptamine receptor 4, putative	Adenosine A1 receptor	326 aa	286 aa	26.9 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	323 aa	20.7 %
Onchocerca volvulus		Adenosine A1 receptor	326 aa	306 aa	21.2 %
Echinococcus granulosus	neuropeptide receptor	Adenosine A1 receptor	326 aa	299 aa	22.4 %
Schistosoma mansoni	neuropeptide receptor	Adenosine A1 receptor	326 aa	274 aa	22.6 %
Loa Loa (eye worm)	neuropeptide F receptor	Adenosine A1 receptor	326 aa	316 aa	19.9 %
Echinococcus multilocularis	allatostatin A receptor	Adenosine A1 receptor	326 aa	303 aa	24.1 %
Echinococcus multilocularis	thyrotropin releasing hormone receptor	Adenosine A1 receptor	326 aa	321 aa	22.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Possible cytochrome P450 135A1 Cyp135A1	0.0015	0.1327	0.5
Brugia malayi	SRC-1	0.0037	0.586	0.6165
Schistosoma mansoni	subfamily M14A unassigned peptidase (M14 family)	0.0058	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 132 Cyp132	0.0015	0.1327	0.5
Schistosoma mansoni	peptidase	0.001	0.0303	0.0303
Mycobacterium ulcerans	cytochrome p450 150 cyp150	0.0015	0.1327	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.1327	0.1327
Loa Loa (eye worm)	TK protein kinase	0.0034	0.5123	0.5237
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.001	0.0303	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 137 Cyp137	0.0015	0.1327	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Mycobacterium ulcerans	cytochrome P450 187A5 Cyp187A5	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 191A3 Cyp191A3	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 105Q4 Cyp105Q4	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 126A3 Cyp126A3	0.0015	0.1327	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0033	0.491	0.491
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Trypanosoma brucei	cytochrome P450, putative	0.0015	0.1327	1
Mycobacterium tuberculosis	Probable cytochrome P450 123 Cyp123	0.0015	0.1327	0.5
Schistosoma mansoni	family M14 non-peptidase homologue (M14 family)	0.001	0.0303	0.0303
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0.1327	1
Brugia malayi	Cytochrome P450 family protein	0.0015	0.1327	0.1396
Brugia malayi	protein-tyrosine kinase	0.0034	0.5123	0.5389
Mycobacterium ulcerans	cytochrome P450 140A5 Cyp140A5	0.0015	0.1327	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Brugia malayi	Carboxypeptidase A2 precursor	0.001	0.0303	0.0319
Mycobacterium tuberculosis	Probable cytochrome P450 136 Cyp136	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 188A3 Cyp188A3	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 143A3 Cyp143A3	0.0015	0.1327	0.5
Schistosoma mansoni	peptidase	0.001	0.0303	0.0303
Mycobacterium ulcerans	cytochrome P450 51B1 Cyp51B1	0.0015	0.1327	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.586	0.586
Echinococcus granulosus	Zinc carboxypeptidase family protein	0.001	0.0303	0.0303
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.1327	0.1113
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.1327	0.1113
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.586	0.586
Mycobacterium tuberculosis	Probable cytochrome P450 monooxygenase 142 Cyp142	0.0015	0.1327	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0034	0.5123	0.5123
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0037	0.586	0.586
Mycobacterium tuberculosis	Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM)	0.0015	0.1327	0.5
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0037	0.586	0.586
Mycobacterium tuberculosis	Possible cytochrome P450 135B1 Cyp135B1	0.0015	0.1327	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Leishmania major	cytochrome p450-like protein	0.0015	0.1327	1
Trypanosoma cruzi	cytochrome p450-like protein, putative	0.0015	0.1327	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0037	0.586	0.586
Mycobacterium leprae	Conserved hypothetical protein	0.0015	0.1327	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 140 Cyp140	0.0015	0.1327	0.5
Schistosoma mansoni	carboxypeptidase N (M14 family)	0.001	0.0303	0.0303
Mycobacterium tuberculosis	Probable cytochrome P450 138 Cyp138	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 142A3 Cyp142A3	0.0015	0.1327	0.5
Schistosoma mansoni	hypothetical protein	0.001	0.0303	0.0303
Mycobacterium ulcerans	cytochrome P450 143A4 Cyp143A4	0.0015	0.1327	0.5
Schistosoma mansoni	metallocarboxypeptidase D peptidase unit 2 (M14 family)	0.001	0.0303	0.0303
Mycobacterium tuberculosis	Cytochrome P450 121 Cyp121	0.0015	0.1327	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0037	0.586	0.586
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0015	0.1327	1
Plasmodium vivax	hypothetical protein, conserved	0.001	0.0303	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0034	0.5123	0.5123
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Brugia malayi	Cytochrome P450 family protein	0.0015	0.1327	0.1396
Mycobacterium ulcerans	cytochrome P450 124A1, Cyp124A1	0.0015	0.1327	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.586	0.586
Schistosoma mansoni	peptidase	0.001	0.0303	0.0303
Brugia malayi	cytochrome P450	0.0015	0.1327	0.1396
Echinococcus granulosus	cytochrome P450 2K1	0.0015	0.1327	0.1327
Leishmania major	cytochrome p450-like protein	0.0015	0.1327	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Schistosoma mansoni	tyrosine kinase	0.0037	0.586	0.586
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0033	0.491	0.491
Trypanosoma brucei	Lanosterol 14-alpha demethylase	0.0015	0.1327	1
Mycobacterium tuberculosis	Possible cytochrome P450 126 Cyp126	0.0015	0.1327	0.5
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0037	0.586	0.586
Brugia malayi	Cytochrome P450 family protein	0.0015	0.1327	0.1396
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0037	0.586	0.586
Trypanosoma cruzi	Lanosterol 14-alpha demethylase	0.0015	0.1327	1
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Mycobacterium ulcerans	cytochrome P450 125A7 Cyp125A7	0.0015	0.1327	0.5
Schistosoma mansoni	cytochrome P450	0.0015	0.1327	0.1327
Echinococcus granulosus	cytosolic carboxypeptidase protein 5	0.001	0.0303	0.0303
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.586	0.586
Loa Loa (eye worm)	hypothetical protein	0.0048	0.799	0.8353
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0037	0.586	0.586
Onchocerca volvulus		0.0058	1	1
Loa Loa (eye worm)	TK protein kinase	0.003	0.4366	0.4415
Echinococcus granulosus	tyrosine protein kinase Blk	0.0034	0.5123	0.5123
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0015	0.1327	1
Mycobacterium tuberculosis	Probable cytochrome P450 144 Cyp144	0.0015	0.1327	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 130 Cyp130	0.0015	0.1327	0.5
Leishmania major	lanosterol 14-alpha-demethylase, putative	0.0015	0.1327	1
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0.1327	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0037	0.586	0.586
Mycobacterium leprae	putative cytochrome p450	0.0015	0.1327	0.5
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0034	0.5123	0.5123
Loa Loa (eye worm)	SRC-1	0.0037	0.586	0.6039
Onchocerca volvulus	Subfamily M14A unassigned peptidase homolog	0.0058	1	1
Echinococcus granulosus	tyrosine protein kinase HCK	0.003	0.4366	0.4366
Onchocerca volvulus		0.0058	1	1
Brugia malayi	Cytochrome P450 family protein	0.0055	0.9506	1
Onchocerca volvulus		0.0058	1	1
Mycobacterium tuberculosis	Probable cytochrome P450 139 Cyp139	0.0015	0.1327	0.5
Echinococcus multilocularis	cytosolic carboxypeptidase protein 5	0.001	0.0303	0.0303
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.001	0.0303	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 128 Cyp128	0.0015	0.1327	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0055	0.9506	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0037	0.586	0.586
Mycobacterium tuberculosis	Probable cytochrome P450 141 Cyp141	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 144A4 Cyp144A4	0.0015	0.1327	0.5
Giardia lamblia	Nuclear ATP/GTP-binding protein	0.001	0.0303	0.5
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 124 Cyp124	0.0015	0.1327	0.5
Schistosoma mansoni	protease m14 carboxypeptidase	0.001	0.0303	0.0303
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0034	0.5123	0.5123
Echinococcus multilocularis	Zinc carboxypeptidase family protein	0.001	0.0303	0.0303
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0037	0.586	0.586
Echinococcus multilocularis		0.001	0.0303	0.0303
Leishmania major	cytochrome p450-like protein	0.0015	0.1327	1
Entamoeba histolytica	protein kinase, putative	0.003	0.4366	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 143 Cyp143	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 136A2 Cyp136A2	0.0015	0.1327	0.5
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.1327	0.1113
Mycobacterium ulcerans	cytochrome P450 189A7 Cyp189A7	0.0015	0.1327	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0037	0.586	0.586
Schistosoma mansoni	tyrosine kinase	0.0037	0.586	0.586
Loa Loa (eye worm)	cytochrome P450	0.0015	0.1327	0.1113
Mycobacterium ulcerans	cytochrome P450 123A3 Cyp123A3	0.0015	0.1327	0.5
Onchocerca volvulus		0.0058	1	1
Mycobacterium ulcerans	cytochrome P450 108B4 Cyp108B4	0.0015	0.1327	0.5
Echinococcus granulosus	tyrosine kinase	0.0034	0.5123	0.5123
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0037	0.586	0.586
Echinococcus multilocularis	tyrosine protein kinase HCK	0.003	0.4366	0.4366
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0037	0.586	0.586
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Echinococcus granulosus	cytosolic carboxypeptidase 1	0.001	0.0303	0.0303
Echinococcus multilocularis	subfamily M14A unassigned peptidase	0.0058	1	1
Brugia malayi	Zinc carboxypeptidase family protein	0.001	0.0303	0.0319
Trichomonas vaginalis	Clan MC, family M14, Zinc carboxypeptidase-like metallopeptidase	0.001	0.0303	0.5
Mycobacterium ulcerans	cytochrome P450 187A4 Cyp187A4	0.0015	0.1327	0.5
Mycobacterium tuberculosis	Probable cytochrome P450 125 Cyp125	0.0015	0.1327	0.5
Mycobacterium ulcerans	cytochrome P450 150A6 Cyp150A6	0.0015	0.1327	0.5
Echinococcus multilocularis		0.0015	0.1327	0.1327

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 22 %	Displacement of specific [3H]-CGS- 21680 binding at adenosine A2A receptor in rat striatal membranes.	ChEMBL.	9258367
Inhibition (binding)	= 22 %	Displacement of specific [3H]-CGS- 21680 binding at adenosine A2A receptor in rat striatal membranes.	ChEMBL.	9258367
Ki (binding)	= 0.443 uM	Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.	ChEMBL.	9258367
Ki (binding)	= 0.443 uM	Displacement of specific [125I]-AB-MECA binding at human adenosine A3 receptor.	ChEMBL.	9258367
Ki (binding)	= 12.5 uM	Displacement of specific [3H]-(R)-PIA binding at adenosine A1 receptor from rat brain membranes.	ChEMBL.	9258367
Ki (binding)	= 12.5 uM	Displacement of specific [3H]-(R)-PIA binding at adenosine A1 receptor from rat brain membranes.	ChEMBL.	9258367
Selectivity ratio (functional)	= 28	Selectivity ratio measured as the Ki value of rat A1 receptor to that of hA3 receptor.	ChEMBL.	9258367

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: CHEMBL86829

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 144697