TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 291.779 | Formula: C14H18ClN5
H donors: 1 H acceptors: 2 LogP: 2.75 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: CNc1nc(nc2c1ccc(c2)Cl)N1CCN(CC1)C
InChi: 1S/C14H18ClN5/c1-16-13-11-4-3-10(15)9-12(11)17-14(18-13)20-7-5-19(2)6-8-20/h3-4,9H,5-8H2,1-2H3,(H,16,17,18)
InChiKey: ZXHALLHEVZLUOS-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 H4	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Toxoplasma gondii	aspartyl protease ASP1	0.0017	0.0096	1
Echinococcus granulosus	jun protein	0.0084	0.1281	1
Brugia malayi	hypothetical protein	0.0036	0.0433	0.0433
Brugia malayi	hypothetical protein	0.0017	0.0096	0.0096
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0433	0.3383
Plasmodium falciparum	plasmepsin IV	0.0017	0.0096	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Schistosoma mansoni	jun-related protein	0.0068	0.1003	0.1391
Echinococcus multilocularis	carboxylesterase 5A	0.0066	0.0963	0.7519
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0017	0.0096	0.0747
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Brugia malayi	Eukaryotic aspartyl protease family protein	0.0017	0.0096	0.0096
Brugia malayi	hypothetical protein	0.0066	0.0963	0.0963
Plasmodium vivax	aspartyl protease, putative	0.0017	0.0096	0.5
Plasmodium falciparum	plasmepsin X	0.0017	0.0096	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0433	0.3383
Loa Loa (eye worm)	hypothetical protein	0.058	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0433	1
Plasmodium falciparum	plasmepsin II	0.0017	0.0096	0.5
Plasmodium vivax	plasmepsin IV, putative	0.0017	0.0096	0.5
Schistosoma mansoni	cathepsin D (A01 family)	0.0017	0.0096	0.0133
Echinococcus granulosus	acetylcholinesterase	0.0066	0.0963	0.7519
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.0963	0.7519
Onchocerca volvulus		0.0017	0.0096	0.0995
Echinococcus granulosus	acetylcholinesterase	0.0066	0.0963	0.7519
Schistosoma mansoni	cathepsin D (A01 family)	0.0017	0.0096	0.0133
Plasmodium falciparum	plasmepsin IX	0.0017	0.0096	0.5
Plasmodium falciparum	plasmepsin I	0.0017	0.0096	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0084	0.1281	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0066	0.0963	0.1335
Loa Loa (eye worm)	aspartic protease BmAsp-1	0.0017	0.0096	0.0096
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0963	0.0963
Loa Loa (eye worm)	hypothetical protein	0.0082	0.1241	0.1241
Plasmodium falciparum	plasmepsin III	0.0017	0.0096	0.5
Plasmodium falciparum	plasmepsin VIII, putative	0.0017	0.0096	0.5
Brugia malayi	aspartic protease BmAsp-1, identical	0.0017	0.0096	0.0096
Brugia malayi	Pepsin A precursor	0.0017	0.0096	0.0096
Onchocerca volvulus		0.0017	0.0096	0.0995
Trypanosoma cruzi	squalene monooxygenase, putative	0.0251	0.4207	0.5
Plasmodium vivax	aspartyl protease, putative	0.0017	0.0096	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0433	0.0601
Plasmodium vivax	aspartyl protease, putative	0.0017	0.0096	0.5
Toxoplasma gondii	eukaryotic aspartyl protease superfamily protein	0.0017	0.0096	1
Toxoplasma gondii	aspartyl protease ASP3	0.0017	0.0096	1
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0017	0.0096	0.0096
Loa Loa (eye worm)	carboxylesterase	0.0066	0.0963	0.0963
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0017	0.0096	0.0747
Echinococcus multilocularis	acetylcholinesterase	0.0066	0.0963	0.7519
Schistosoma mansoni	hypothetical protein	0.0139	0.2247	0.3115
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Echinococcus multilocularis	jun protein	0.0084	0.1281	1
Brugia malayi	Carboxylesterase family protein	0.0066	0.0963	0.0963
Brugia malayi	Carboxylesterase family protein	0.0066	0.0963	0.0963
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Giardia lamblia	Serpin 1	0.0011	0	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0066	0.0963	0.0963
Plasmodium vivax	plasmepsin V, putative	0.0017	0.0096	0.5
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Brugia malayi	hypothetical protein	0.0017	0.0096	0.0096
Plasmodium falciparum	plasmepsin V	0.0017	0.0096	0.5
Schistosoma mansoni	hypothetical protein	0.0036	0.0433	0.0601
Plasmodium vivax	aspartyl proteinase, putative	0.0017	0.0096	0.5
Leishmania major	squalene monooxygenase-like protein	0.0251	0.4207	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0433	1
Plasmodium falciparum	plasmepsin VII	0.0017	0.0096	0.5
Loa Loa (eye worm)	acetylcholinesterase 1	0.0066	0.0963	0.0963
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0017	0.0096	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0096	0.0096
Entamoeba histolytica	hypothetical protein	0.0036	0.0433	1
Trypanosoma brucei	squalene monooxygenase, putative	0.0251	0.4207	1
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0017	0.0096	0.5
Plasmodium vivax	aspartyl proteinase, putative	0.0017	0.0096	0.5
Plasmodium falciparum	plasmepsin VI	0.0017	0.0096	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0433	1
Loa Loa (eye worm)	aspartyl protease 6	0.0017	0.0096	0.0096
Brugia malayi	bZIP transcription factor family protein	0.0084	0.1281	0.1281
Schistosoma mansoni	hypothetical protein	0.0068	0.1003	0.1391
Echinococcus granulosus	carboxylesterase 5A	0.0066	0.0963	0.7519
Onchocerca volvulus		0.0066	0.0963	1
Toxoplasma gondii	aspartyl protease	0.0017	0.0096	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0084	0.1281	1
Schistosoma mansoni	memapsin-2 (A01 family)	0.0421	0.7214	1
Trypanosoma cruzi	squalene monooxygenase, putative	0.0251	0.4207	0.5
Brugia malayi	aspartic protease BmAsp-2, identical	0.0017	0.0096	0.0096
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0017	0.0096	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.02	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells	ChEMBL.	19053770
Ki (binding)	= 6.02	Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells	ChEMBL.	20192225

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: CHEMBL489069

Bibliographic References

2 literature references were 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 991675