TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 518.995 | Formula: C27H27ClN6O3
H donors: 4 H acceptors: 6 LogP: 2.85 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: C#CCCCC#Cc1nc(NCc2cccc(c2)Cl)c2c(n1)n(cn2)[C@@H]1[C@H](O)[C@@H]([C@]2([C@@H]1C2)C(=O)NC)O
InChi: 1S/C27H27ClN6O3/c1-3-4-5-6-7-11-19-32-24(30-14-16-9-8-10-17(28)12-16)20-25(33-19)34(15-31-20)21-18-13-27(18,26(37)29-2)23(36)22(21)35/h1,8-10,12,15,18,21-23,35-36H,4-6,13-14H2,2H3,(H,29,37)(H,30,32,33)/t18-,21+,22+,23+,27+/m1/s1
InChiKey: PLOWTFYCKMBDSF-RSSFEWKTSA-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 A3 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	follicle stimulating hormone receptor	adenosine A2a receptor	412 aa	336 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0036	0.037	0.0452
Trichomonas vaginalis	protein kinase inhibitor, putative	0.0061	0.1174	0.109
Schistosoma mansoni	hypothetical protein	0.0032	0.0247	0.0316
Echinococcus multilocularis	sterol regulatory element binding protein	0.0084	0.192	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0195	0.55	0.6937
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0361	0.0461
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0361	0.0559
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0335	1	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0036	0.037	0.0452
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0361	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0096	0.231	0.2725
Loa Loa (eye worm)	glutaminase 2	0.0267	0.782	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0279	0.8191	1
Echinococcus multilocularis	protein patched	0.0084	0.192	0.2344
Schistosoma mansoni	hypothetical protein	0.0081	0.1823	0.2332
Onchocerca volvulus		0.0148	0.3986	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.3618	0.4417
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0361	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.1474	0.1621
Schistosoma mansoni	patched 1	0.0084	0.192	0.2456
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0335	1	1
Schistosoma mansoni	hypothetical protein	0.0061	0.1174	0.1501
Echinococcus multilocularis	dnaJ subfamily C 6	0.0061	0.1174	0.1433
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0036	0.0375	0.0458
Echinococcus granulosus	GPCR family 2	0.0032	0.0247	0.0301
Loa Loa (eye worm)	hypothetical protein	0.004	0.0522	0.0364
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0032	0.0247	0.0301
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0361	0.0461
Echinococcus multilocularis	Niemann Pick C1 protein	0.0279	0.8191	1
Schistosoma mansoni	hypothetical protein	0.0032	0.0247	0.0316
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0169	0.4651	0.5947
Echinococcus multilocularis	geminin	0.0188	0.5272	0.6437
Schistosoma mansoni	transient receptor potential channel	0.0096	0.231	0.2954
Mycobacterium tuberculosis	Probable aminotransferase	0.0169	0.4651	0.7201
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0198	0.5597	0.7158
Schistosoma mansoni	hypothetical protein	0.0068	0.1428	0.1826
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0024	0	0.5
Schistosoma mansoni	transient receptor potential channel	0.0063	0.1267	0.162
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.3618	0.4626
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3986	0.4937
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.3618	0.4417
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0583	0.0444
Plasmodium falciparum	ornithine aminotransferase	0.0024	0	0.5
Mycobacterium ulcerans	hypothetical protein	0.0169	0.4651	0.5947
Mycobacterium ulcerans	glutaminase	0.0267	0.782	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0447	0.0265
Schistosoma mansoni	hypothetical protein	0.0188	0.5272	0.6742
Brugia malayi	glutaminase DH11.1	0.0267	0.782	1
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0361	0.0461
Echinococcus granulosus	transient receptor potential ion channel A	0.0093	0.2208	0.2695
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.01	0.2445	0.3127
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0177	0.4903	0.7591
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0047	0.0744	0.0397
Schistosoma mansoni	hypothetical protein	0.0032	0.0247	0.0316
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0361	0.0559
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0361	0.015
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0032	0.0247	0.0316
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0361	0.0559
Echinococcus multilocularis	GPCR, family 2	0.0032	0.0247	0.0301
Echinococcus granulosus	short transient receptor potential channel 6	0.0063	0.1267	0.1547
Brugia malayi	DnaJ domain containing protein	0.0061	0.1174	0.1501
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0137	0.3618	0.4417
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0169	0.4651	1
Echinococcus multilocularis	short transient receptor potential channel 6	0.0063	0.1267	0.1547
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0361	0.044
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0169	0.4651	0.5751
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4327	0.4114
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0137	0.3618	0.4626
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0032	0.0247	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0084	0.192	0.221
Schistosoma mansoni	transient receptor potential channel	0.0063	0.1267	0.162
Loa Loa (eye worm)	hypothetical protein	0.01	0.2445	0.2903
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0361	0.0559
Schistosoma mansoni	hypothetical protein	0.0081	0.1823	0.2332
Schistosoma mansoni	hypothetical protein	0.0081	0.1823	0.2332
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0335	1	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0361	0.3733
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0047	0.0744	0.0397
Brugia malayi	Latrophilin receptor protein 2	0.0032	0.0247	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0103	0.2526	0.3009
Schistosoma mansoni	glutaminase	0.0267	0.782	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0361	0.015
Brugia malayi	PHD-finger family protein	0.0025	0.002	0.0026
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0137	0.3618	0.4417
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0361	0.015
Schistosoma mansoni	bromodomain containing protein	0.0063	0.1238	0.1583
Echinococcus multilocularis	expressed conserved protein	0.0183	0.512	0.625
Schistosoma mansoni	hypothetical protein	0.0032	0.0247	0.0316
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0084	0.192	0.221
Brugia malayi	CHE-14 protein	0.0084	0.192	0.2456
Echinococcus granulosus	transient receptor potential gamma protein	0.0096	0.231	0.2821
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0361	0.0461
Brugia malayi	hypothetical protein	0.0148	0.3986	0.5097
Echinococcus granulosus	Protein patched homolog 1	0.0084	0.192	0.2344
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0361	0.015
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0195	0.55	0.5
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0361	0.0559
Mycobacterium ulcerans	hypothetical protein	0.0177	0.4903	0.6269
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0024	0	0.5
Echinococcus multilocularis	transient receptor potential ion channel A	0.0093	0.2208	0.2695
Echinococcus multilocularis	transient receptor potential gamma protein	0.0096	0.231	0.2821
Echinococcus multilocularis	Niemann Pick C1 protein	0.0195	0.55	0.6715
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0032	0.0247	0.0301
Trichomonas vaginalis	glutaminase, putative	0.0267	0.782	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0361	0.0461
Brugia malayi	Bromodomain containing protein	0.0038	0.0445	0.0569
Loa Loa (eye worm)	glutaminase	0.0267	0.782	1
Loa Loa (eye worm)	DnaJ domain-containing protein	0.0061	0.1174	0.1224
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0361	0.015
Brugia malayi	Bromodomain containing protein	0.0074	0.161	0.2059
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0137	0.3618	0.4451
Echinococcus granulosus	sterol regulatory element binding protein	0.0084	0.192	0.2344
Brugia malayi	latrophilin 2 splice variant baaae	0.0068	0.1428	0.1826
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.3618	0.4626
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0361	0.0559
Schistosoma mansoni	hypothetical protein	0.0188	0.5272	0.6742
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0361	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0272	0.0034
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0361	0.0559
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0361	0.0559
Mycobacterium ulcerans	lipase LipD	0.0035	0.0361	0.0461
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0744	0.0397
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0361	0.0776
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.01	0.2445	0.2903
Schistosoma mansoni	transient receptor potential channel 4	0.0096	0.231	0.2954
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.1124	0.1373
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0159	0.4327	0.4114
Echinococcus multilocularis	short transient receptor potential channel 6	0.0063	0.1267	0.1547
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0032	0.0247	0.0301
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0361	0.015
Brugia malayi	beta-lactamase family protein	0.0035	0.0361	0.0461
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0225	0.6458	1
Toxoplasma gondii	hypothetical protein	0.0054	0.0966	1
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0361	0.0461
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.1124	0.1373
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0361	0.0776
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0361	0.044
Brugia malayi	Transient-receptor-potential like protein	0.0036	0.0375	0.048
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0375	0.0169
Echinococcus granulosus	Niemann Pick C1 protein	0.0195	0.55	0.6715
Echinococcus granulosus	TRP transient receptor potential channel	0.0036	0.0375	0.0458
Echinococcus granulosus	short transient receptor potential channel 6	0.0063	0.1267	0.1547
Echinococcus granulosus	expressed conserved protein	0.0183	0.512	0.625
Schistosoma mansoni	hypothetical protein	0.0081	0.1823	0.2332
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0057	0.1075	0.0741
Loa Loa (eye worm)	hypothetical protein	0.006	0.1164	0.1212
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0047	0.0744	0.0397
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0169	0.4651	0.7201
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0361	0.015
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0361	0.0559
Echinococcus granulosus	dnaJ subfamily C 6	0.0061	0.1174	0.1433
Echinococcus granulosus	geminin	0.0188	0.5272	0.6437
Brugia malayi	Calcitonin receptor-like protein seb-1	0.01	0.2445	0.3127
Echinococcus multilocularis	protein dispatched 1	0.0096	0.2301	0.2809
Brugia malayi	beta-lactamase family protein	0.0035	0.0361	0.0461
Brugia malayi	beta-lactamase	0.0035	0.0361	0.0461
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0361	0.015
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0159	0.4327	0.4114
Brugia malayi	Niemann-Pick C1 protein precursor	0.0195	0.55	0.7033
Trichomonas vaginalis	conserved hypothetical protein	0.0084	0.192	0.2091
Loa Loa (eye worm)	hypothetical protein	0.0068	0.1428	0.1559
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0137	0.3618	0.4626

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 18.3 %	Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release at 10 uM by liquid scintillation spectrophotometry relative to NECA	ChEMBL.	20036562
Inhibition (binding)	= 36 %	Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed in CHO cells at 10 uM by liquid scintillation counting	ChEMBL.	20036562
Ki (binding)	= 23.6 nM	Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells by liquid scintillation counting	ChEMBL.	20036562
Ki (binding)	= 4330 nM	Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expressed in HEK293 cells by liquid scintillation counting	ChEMBL.	20036562

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: CHEMBL597730

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 1093824