TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 353.458 | Formula: C21H27N3O2
H donors: 0 H acceptors: 1 LogP: 2.89 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1nn(C)c(=O)cc1c1ccc(cc1)OC1CCN(CC1)C1CCC1
InChi: 1S/C21H27N3O2/c1-15-20(14-21(25)23(2)22-15)16-6-8-18(9-7-16)26-19-10-12-24(13-11-19)17-4-3-5-17/h6-9,14,17,19H,3-5,10-13H2,1-2H3
InChiKey: SKZKJYKQFCIOPF-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	histamine receptor H3	Starlite/ChEMBL	References
Rattus norvegicus	Histamine H3 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
Loa Loa (eye worm)	hypothetical protein	Histamine H3 receptor	445 aa	384 aa	22.4 %
Echinococcus granulosus	biogenic amine 5HT receptor	Histamine H3 receptor	445 aa	405 aa	25.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	calcium-activated potassium channel	0.0092	0.0138	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0265	0.073	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0092	0.0138	0.0567
Loa Loa (eye worm)	TWK-7 protein	0.0092	0.0138	0.0189
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0092	0.0138	0.0567
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0092	0.0138	0.0567
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog	0.0092	0.0138	0.0567
Echinococcus multilocularis	solute carrier family 2, facilitated glucose	0.0101	0.017	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Treponema pallidum	76K protein	0.0055	0.0012	0.5
Onchocerca volvulus		0.0092	0.0138	0.0403
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0092	0.0138	0.0189
Toxoplasma gondii	ion channel protein	0.0092	0.0138	0.1756
Plasmodium vivax	telomerase reverse transcriptase, putative	0.0265	0.073	1
Brugia malayi	TAR-binding protein	0.0073	0.0072	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.2976	1	1
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0092	0.0138	0.0567
Schistosoma mansoni	hypothetical protein	0.0101	0.017	0.0254
Brugia malayi	Cache domain containing protein	0.0599	0.1872	0.8366
Echinococcus multilocularis	serotonin receptor	0.0284	0.0795	0.0783
Echinococcus granulosus	geminin	0.0194	0.0488	0.0476
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0073	0.0072	0.0089
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0654	0.2061	0.3086
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	serotonin receptor	0.0284	0.0795	0.0783
Plasmodium falciparum	hexose transporter	0.0101	0.017	0.2196
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Schistosoma mansoni	glucose transport protein	0.0101	0.017	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Brugia malayi	hypothetical protein	0.0092	0.0138	0.0567
Loa Loa (eye worm)	hypothetical protein	0.2005	0.6681	1
Plasmodium vivax	potassium channel, putative	0.0092	0.0138	0.1756
Echinococcus granulosus	twik family of potassium channels	0.0092	0.0138	0.0126
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0072	0.0108
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0092	0.0138	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0056	0.0015	0.0002
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0092	0.0138	0.0567
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0072	0.0108
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0092	0.0138	0.0126
Echinococcus granulosus	biogenic amine 5HT receptor	0.0284	0.0795	0.0783
Toxoplasma gondii	facilitative glucose transporter GT1	0.0101	0.017	0.2196
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0092	0.0138	0.0567
Echinococcus granulosus	potassium channel subfamily K 8	0.0092	0.0138	0.0126
Onchocerca volvulus		0.0092	0.0138	0.0403
Giardia lamblia	Telomerase catalytic subunit	0.0265	0.073	1
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.1298	0.4263	0.6381
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0092	0.0138	0.0567
Schistosoma mansoni	hypothetical protein	0.0699	0.2214	0.3314
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0092	0.0138	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0092	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0599	0.1872	0.2789
Schistosoma mansoni	glucose transport protein	0.0101	0.017	0.0254
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Toxoplasma gondii	ion channel protein	0.0092	0.0138	0.1756
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0072	0.0108
Toxoplasma gondii	RNA-directed DNA polymerase	0.0265	0.073	1
Plasmodium falciparum	potassium channel	0.0092	0.0138	0.1756
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0092	0.0138	0.0189
Schistosoma mansoni	glucose transport protein	0.0101	0.017	0.0254
Echinococcus granulosus	small conductance calcium activated potassium	0.2005	0.6681	0.6677
Echinococcus multilocularis	calcium activated potassium channel variant	0.0092	0.0138	0.0126
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0284	0.0795	0.119
Trypanosoma brucei	telomerase reverse transcriptase	0.0265	0.073	1
Echinococcus multilocularis	potassium channel subfamily K 8	0.0092	0.0138	0.0126
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Schistosoma mansoni	calcium-activated potassium channel	0.2005	0.6681	1
Schistosoma mansoni	hypothetical protein	0.0194	0.0488	0.073
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Schistosoma mansoni	hypothetical protein	0.0055	0.0012	0.0019
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.1353	0.4452	0.4445
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0092	0.0138	0.0567
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0092	0.0138	0.0567
Echinococcus granulosus	twik family of potassium channels	0.0092	0.0138	0.0126
Brugia malayi	Telomerase reverse transcriptase	0.0705	0.2236	1
Echinococcus multilocularis	small conductance calcium activated potassium	0.2005	0.6681	0.6677
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	General substrate transporter	0.0087	0.0121	0.0109
Echinococcus granulosus	voltage dependent calcium channel subunit	0.1353	0.4452	0.4445
Schistosoma mansoni	hypothetical protein	0.2005	0.6681	1
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0092	0.0138	0.7997
Schistosoma mansoni	hypothetical protein	0.0092	0.0138	0.0207
Plasmodium falciparum	potassium channel	0.0092	0.0138	0.1756
Onchocerca volvulus		0.0092	0.0138	0.0403
Loa Loa (eye worm)	hypothetical protein	0.0947	0.3063	0.4574
Brugia malayi	RNA binding protein	0.0073	0.0072	0.0267
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	potassium channel subfamily K 8	0.0092	0.0138	0.0126
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.0265	0.073	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0092	0.0138	0.0567
Onchocerca volvulus		0.0092	0.0138	0.0403
Loa Loa (eye worm)	hypothetical protein	0.085	0.273	0.4076
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0795	0.1173
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Echinococcus granulosus	tar DNA binding protein	0.0073	0.0072	0.0059
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0056	0.0015	0.0002
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0092	0.0138	0.7997
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0092	0.0138	0.0126
Echinococcus granulosus	potassium channel subfamily K 8	0.0092	0.0138	0.0126
Echinococcus multilocularis	tar DNA binding protein	0.0073	0.0072	0.0059
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0092	0.0138	0.0567
Schistosoma mansoni	calcium-activated potassium channel	0.0092	0.0138	0.0207
Schistosoma mansoni	hypothetical protein	0.0194	0.0488	0.073
Mycobacterium ulcerans	transmembrane cation transporter	0.0092	0.0138	0.5
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0092	0.0138	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0284	0.0795	0.1173
Echinococcus granulosus	calcium activated potassium channel variant	0.0092	0.0138	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Echinococcus multilocularis	potassium channel subfamily K	0.0092	0.0138	0.0126
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0015	0.0003
Onchocerca volvulus		0.0092	0.0138	0.0403
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0092	0.0138	0.7997
Onchocerca volvulus	Telomerase reverse transcriptase homolog	0.0971	0.3142	1
Brugia malayi	hypothetical protein	0.0092	0.0138	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.093	0.3003	0.2994
Echinococcus granulosus	potassium channel subfamily K	0.0092	0.0138	0.0126
Brugia malayi	RNA recognition motif domain containing protein	0.0073	0.0072	0.0267
Schistosoma mansoni	hypothetical protein	0.0055	0.0012	0.0019
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0.017	1
Onchocerca volvulus		0.0092	0.0138	0.0403
Echinococcus granulosus	General substrate transporter	0.0087	0.0121	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus multilocularis	twik family of potassium channels	0.0092	0.0138	0.0126
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Leishmania major	telomerase reverse transcriptase, putative	0.0265	0.073	1
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Echinococcus granulosus	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Echinococcus multilocularis	solute carrier family 2 facilitated glucose	0.0101	0.017	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Schistosoma mansoni	calcium-activated potassium channel	0.1797	0.597	0.8936
Schistosoma mansoni	serine-rich repeat protein	0.0699	0.2214	0.3314
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0092	0.0138	0.0126
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0072	0.0108
Loa Loa (eye worm)	sugar transporter	0.0101	0.017	0.0236
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0092	0.0138	0.0126
Onchocerca volvulus		0.0092	0.0138	0.0403
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0092	0.0138	0.7997
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0092	0.0138	0.7997
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0092	0.0138	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0116	0.022	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0138	0.0189
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0092	0.0138	0.0189
Schistosoma mansoni	twik family of potassium channels-related	0.0092	0.0138	0.0207
Treponema pallidum	hypothetical protein	0.0055	0.0012	0.5
Loa Loa (eye worm)	uncoordinated protein 58	0.0092	0.0138	0.0189
Onchocerca volvulus		0.0092	0.0138	0.0403
Echinococcus multilocularis	geminin	0.0194	0.0488	0.0476
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0092	0.0138	0.0567
Loa Loa (eye worm)	RNA binding protein	0.0073	0.0072	0.0089
Brugia malayi	Sugar transporter family protein	0.0101	0.017	0.0709
Echinococcus multilocularis	twik family of potassium channels	0.0092	0.0138	0.0126
Plasmodium vivax	potassium channel, putative	0.0092	0.0138	0.1756
Schistosoma mansoni	amine GPCR	0.0721	0.229	0.3428
Plasmodium falciparum	telomerase reverse transcriptase	0.0265	0.073	1
Loa Loa (eye worm)	TAR-binding protein	0.0073	0.0072	0.0089
Mycobacterium ulcerans	ion transport protein	0.0092	0.0138	0.5
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0092	0.0138	1
Plasmodium vivax	hexose transporter	0.0101	0.017	0.2196
Loa Loa (eye worm)	TWK-28 protein	0.0092	0.0138	0.0189
Schistosoma mansoni	tar DNA-binding protein	0.0073	0.0072	0.0108

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 4 nM	Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells	ChEMBL.	22197136
Ki (binding)	= 8 nM	Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells	ChEMBL.	22197136

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: CHEMBL1945847

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 1568049