TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 436.98 | Formula: C24H29ClN6
H donors: 0 H acceptors: 3 LogP: 4.43 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)C(c1nnnn1Cc1ccccc1)N1CCCN(CC1)C1CCC1
InChi: 1S/C24H29ClN6/c25-21-10-4-9-20(17-21)23(30-14-6-13-29(15-16-30)22-11-5-12-22)24-26-27-28-31(24)18-19-7-2-1-3-8-19/h1-4,7-10,17,22-23H,5-6,11-16,18H2
InChiKey: LQALSCMEAQLXJH-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

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
Brugia malayi	Bromodomain containing protein	0.0043	0.1268	0.1184
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Brugia malayi	Pre-SET motif family protein	0.0031	0.074	0.0559
Loa Loa (eye worm)	PHD-finger family protein	0.0021	0.0328	0.0071
Echinococcus multilocularis	geminin	0.0171	0.6809	1
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.1059	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0037	0.1012	0.1272
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0122	0.4691	1
Leishmania major	DNA polymerase eta, putative	0.0033	0.0812	0.1571
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0216	0.8714	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Schistosoma mansoni	aldehyde dehydrogenase	0.0122	0.4691	0.6849
Echinococcus granulosus	geminin	0.0171	0.6809	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.074	0.0862
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0049	0.1503	0.2104
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0145	0.5647	0.8271
Brugia malayi	Bromodomain containing protein	0.0081	0.291	0.3128
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0037	0.1012	0.1272
Schistosoma mansoni	bromodomain containing protein	0.0069	0.2386	0.3418
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.002	0.0268	0.0151
Echinococcus granulosus	histone lysine methyltransferase setb	0.0049	0.1503	0.2011
Echinococcus multilocularis	zinc finger protein	0.0024	0.0431	0.0396
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0122	0.4691	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Toxoplasma gondii	aldehyde dehydrogenase	0.0122	0.4691	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.1315	0.1456
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0268	0.1904
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0032	0.0786	0.1513
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0268	0.1357
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1503	0.1462
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.1315	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.1059	1
Trichomonas vaginalis	rotamase, putative	0.0033	0.0819	0.0566
Trichomonas vaginalis	conserved hypothetical protein	0.0033	0.0819	0.0566
Echinococcus granulosus	zinc finger protein	0.0024	0.0431	0.0396
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0023	0.0413	0.037
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0065	0.2225	0.3099
Schistosoma mansoni	zinc finger protein	0.0024	0.0431	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0073	0.2568	0.2723
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0122	0.4691	1
Echinococcus multilocularis	dna polymerase eta	0.0046	0.1407	0.1867
Schistosoma mansoni	hypothetical protein	0.0171	0.6809	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.5369	0.7832
Echinococcus granulosus	dna polymerase eta	0.0046	0.1407	0.1867
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1463	0.1415
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0032	0.0786	0.5582
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, putative	0.0032	0.0786	0.6544
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.074	0.0969
Loa Loa (eye worm)	acetyltransferase	0.0145	0.5647	0.6369
Brugia malayi	Pre-SET motif family protein	0.0216	0.8714	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0046	0.1407	1
Echinococcus multilocularis	expressed protein	0.0033	0.0819	0.0981
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0032	0.0786	0.5284
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Echinococcus granulosus	dna polymerase kappa	0.002	0.0268	0.0151
Schistosoma mansoni	rotamase	0.0033	0.0819	0.1086
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0122	0.4691	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0122	0.4691	0.6849
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0122	0.4691	0.6812
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0023	0.0413	0.0482
Trypanosoma brucei	DNA polymerase eta, putative	0.0046	0.1407	1
Trypanosoma brucei	unspecified product	0.002	0.0268	0.1904
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0145	0.5647	0.8251
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.1315	0.1076
Schistosoma mansoni	hypothetical protein	0.0171	0.6809	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0046	0.1407	0.1349
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.002	0.0268	0.0151
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0167	0.0117
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.1315	0.1076
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0065	0.2225	0.3099
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0033	0.0819	0.0652
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0268	0.1904
Echinococcus granulosus	fetal alzheimer antigen falz	0.0023	0.0413	0.037
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.074	0.0969
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.1315	0.1728
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0032	0.0786	0.5284
Toxoplasma gondii	peptidylprolyl isomerase	0.0032	0.0786	0.0115
Echinococcus multilocularis	dna polymerase kappa	0.002	0.0268	0.0151
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0033	0.0812	0.0182
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0033	0.0819	0.0652
Trichomonas vaginalis	rotamase, putative	0.0032	0.0786	0.0532
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0018	0.0167	0.0117
Loa Loa (eye worm)	hypothetical protein	0.004	0.1121	0.101
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Brugia malayi	acetyltransferase, GNAT family protein	0.0145	0.5647	0.6369
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0268	0.1357
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0049	0.1503	0.2104
Trypanosoma cruzi	DNA polymerase eta, putative	0.0033	0.0812	0.5484
Schistosoma mansoni	hypothetical protein	0.0021	0.0328	0.0355
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0268	0.1357
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.0691	0.0788
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.002	0.0268	0.0389
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0122	0.4691	0.6812
Schistosoma mansoni	terminal deoxycytidyl transferase	0.002	0.0268	0.0266
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0049	0.1503	0.2011
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1407	0.1349
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.002	0.0268	0.0266
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0122	0.4691	1
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.1059	0.5
Echinococcus granulosus	expressed protein	0.0033	0.0819	0.0981
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1377	0.1313
Trichomonas vaginalis	set domain proteins, putative	0.0245	1	1
Trypanosoma brucei	ISWI complex protein	0.0016	0.0089	0.0632
Loa Loa (eye worm)	bromodomain containing protein	0.0022	0.0345	0.0092
Leishmania major	DNA polymerase kappa, putative	0.002	0.0268	0.0389
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0268	0.1904
Trypanosoma cruzi	DNA polymerase kappa, putative	0.002	0.0268	0.1357
Schistosoma mansoni	DNA polymerase eta	0.0046	0.1407	0.1962
Trypanosoma brucei	DNA polymerase IV, putative	0.002	0.0268	0.1904
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.1315	0.1456
Leishmania major	DNA polymerase eta, putative	0.0046	0.1407	0.2864
Brugia malayi	PHD-finger family protein	0.0029	0.0669	0.0475

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 64 nM	Antagonist activity at human histamine H3 receptor	ChEMBL.	20667729

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: CHEMBL1223238

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 1170612