TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 622.717 | Formula: C34H38N8O4
H donors: 6 H acceptors: 6 LogP: 4.13 Rotable bonds: 13
Rule of 5 violations (Lipinski): 3
SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NCCc1ccc(cc1)N)nc2NCC(c1ccccc1)c1ccccc1
InChi: 1S/C34H38N8O4/c1-2-36-32(45)29-27(43)28(44)33(46-29)42-20-39-26-30(38-19-25(22-9-5-3-6-10-22)23-11-7-4-8-12-23)40-34(41-31(26)42)37-18-17-21-13-15-24(35)16-14-21/h3-16,20,25,27-29,33,43-44H,2,17-19,35H2,1H3,(H,36,45)(H2,37,38,40,41)/t27-,28+,29-,33+/m0/s1
InChiKey: SXDHYNBQGIKNJB-KCIBBDPESA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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 A2b receptor	Starlite/ChEMBL	References
Homo sapiens	adenosine A3 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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Plasmodium vivax	vivapain-3	0.0062	0.2042	0.3135
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0159	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.3465	0.3465
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0062	0.2042	0.2042
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2042	0.1746
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.3465	0.3465
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0159	1	1
Trypanosoma brucei	polo-like protein kinase	0.0102	0.5325	0.734
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Schistosoma mansoni	hypothetical protein	0.0072	0.2843	0.2843
Loa Loa (eye worm)	hypothetical protein	0.0117	0.6515	0.6515
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.6515	0.6515
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0105	0.5571	0.5571
Echinococcus granulosus	cathepsin b	0.0159	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0062	0.2042	0.2042
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0117	0.6515	0.562
Toxoplasma gondii	cathepsin CPL	0.0117	0.6515	1
Onchocerca volvulus	Cathepsin L homolog	0.0117	0.6515	1
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.6515	0.6515
Onchocerca volvulus	Cathepsin F homolog	0.0117	0.6515	1
Onchocerca volvulus		0.0117	0.6515	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0105	0.5571	0.5571
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0102	0.5325	0.711
Brugia malayi	latrophilin 2 splice variant baaae	0.0072	0.2843	0.2843
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Onchocerca volvulus		0.0117	0.6515	1
Loa Loa (eye worm)	hypothetical protein	0.0079	0.3465	0.3465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0079	0.3465	0.3465
Trypanosoma cruzi	polo-like protein kinase, putative	0.0102	0.5325	0.5325
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.3465	0.4373
Brugia malayi	Cathepsin L-like precursor	0.0079	0.3465	0.3465
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0117	0.6515	0.6515
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0102	0.5325	0.5325
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804
Leishmania major	cysteine peptidase A (CPA)	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Onchocerca volvulus	Cathepsin L homolog	0.0117	0.6515	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0062	0.2042	0.2042
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0062	0.2042	0.2042
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0117	0.6515	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0117	0.6515	0.6515
Onchocerca volvulus		0.0117	0.6515	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.6515	0.6515
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Plasmodium vivax	vivapain-1	0.0062	0.2042	0.3135
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2843	0.2843
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0117	0.6515	0.6515
Schistosoma mansoni	cathepsin F (C01 family)	0.0079	0.3465	0.3465
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0062	0.2042	0.2042
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0062	0.2042	0.2042
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0102	0.5325	0.6098
Schistosoma mansoni	cathepsin F (C01 family)	0.0117	0.6515	0.6515
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0102	0.5325	0.4125
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Loa Loa (eye worm)	ctsf protein	0.0117	0.6515	0.6515
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804
Brugia malayi	Papain family cysteine protease containing protein	0.0062	0.2042	0.2042
Echinococcus multilocularis	cathepsin L cysteine protease	0.0117	0.6515	0.562
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804
Brugia malayi	cathepsin L-like precursor	0.0079	0.3465	0.3465
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0117	0.6515	0.562
Onchocerca volvulus		0.0117	0.6515	1
Echinococcus granulosus	cathepsin l1	0.0117	0.6515	0.562
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0066	0.2397	0.2402
Loa Loa (eye worm)	cathepsin B	0.0066	0.2397	0.2397
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0105	0.5571	0.5571
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0079	0.3465	0.4373
Echinococcus granulosus	cathepsin b	0.0159	1	1
Loa Loa (eye worm)	hypothetical protein	0.0159	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0079	0.3465	0.3465
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Echinococcus multilocularis	cathepsin b	0.0159	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0066	0.2397	0.0794
Brugia malayi	Cathepsin L-like precursor	0.0117	0.6515	0.6515
Echinococcus multilocularis	cathepsin b	0.0159	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0117	0.6515	0.6515
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0102	0.5325	0.5325
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0117	0.6515	0.562
Trypanosoma cruzi	cysteine proteinase, putative	0.0062	0.2042	0.2042
Schistosoma mansoni	kinase	0.0052	0.1207	0.1207
Echinococcus multilocularis	cathepsin L cysteine protease	0.0117	0.6515	0.562
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.6515	0.6515
Brugia malayi	Cathepsin L-like precursor	0.0117	0.6515	0.6515
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0062	0.2042	0.1746
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0066	0.2397	0.2397
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0066	0.2397	0.2397
Brugia malayi	serine/threonine-protein kinase plk-2	0.0102	0.5325	0.5325
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Onchocerca volvulus		0.0117	0.6515	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Echinococcus granulosus	cathepsin l1	0.0079	0.3465	0.1788
Loa Loa (eye worm)	cysteine protease	0.0117	0.6515	0.6515
Echinococcus multilocularis	cysteine protease	0.0117	0.6515	0.562
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Echinococcus multilocularis	cysteine protease	0.0117	0.6515	0.562
Plasmodium vivax	vivapain-2	0.0117	0.6515	1
Brugia malayi	Papain family cysteine protease containing protein	0.0117	0.6515	0.6515
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Brugia malayi	Cathepsin L-like precursor	0.0079	0.3465	0.3465
Loa Loa (eye worm)	fibroinase	0.0117	0.6515	0.6515
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Onchocerca volvulus		0.0117	0.6515	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.6515	0.6515
Brugia malayi	Cathepsin L-like precursor	0.0117	0.6515	0.6515
Plasmodium vivax	unspecified product	0.0062	0.2042	0.3135
Trypanosoma cruzi	cysteine peptidase, putative	0.0117	0.6515	0.6515
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Entamoeba histolytica	cysteine proteinase, putative	0.0117	0.6515	1
Giardia lamblia	Kinase, PLK	0.0102	0.5325	1
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804
Entamoeba histolytica	cysteine proteinase, putative	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0102	0.5325	0.734
Leishmania major	cathepsin L-like protease	0.0117	0.6515	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0117	0.6515	0.562
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0102	0.5325	0.4125
Onchocerca volvulus		0.0117	0.6515	1
Entamoeba histolytica	cysteine proteinase, putative	0.0079	0.3465	0.3182
Schistosoma mansoni	serine/threonine protein kinase	0.0102	0.5325	0.5325
Plasmodium vivax	vivapain-2	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0117	0.6515	1
Loa Loa (eye worm)	hypothetical protein	0.0105	0.5571	0.5571
Entamoeba histolytica	cysteine protease, putative	0.0117	0.6515	1
Brugia malayi	Cathepsin L-like precursor	0.0117	0.6515	0.6515
Trypanosoma cruzi	cysteine peptidase, putative	0.0062	0.2042	0.2042
Brugia malayi	Papain family cysteine protease containing protein	0.0062	0.2042	0.2042
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0117	0.6515	1
Trichomonas vaginalis	CAMK family protein kinase	0.0102	0.5325	0.7804

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 6.3 nM	Agonist activity at human adenosine A2A receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins	ChEMBL.	22432713
EC50 (functional)	= 257 nM	Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as increase in intracellular cAMP level after 30 mins	ChEMBL.	22432713
IC50 (functional)	= 33 nM	Agonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation	ChEMBL.	22432713
IC50 (functional)	= 1184 nM	Agonist activity at human adenosine A1 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation	ChEMBL.	22432713

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: CHEMBL2042306

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 1668496