TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 516.459 | Formula: C27H31Cl2N3O3
H donors: 1 H acceptors: 3 LogP: 3.55 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: N#Cc1ccc(cc1)C[C@H](N1CCC(CC1)CN1CCC(CC1)Oc1ccc(c(c1)Cl)Cl)C(=O)O
InChi: 1S/C27H31Cl2N3O3/c28-24-6-5-23(16-25(24)29)35-22-9-11-31(12-10-22)18-21-7-13-32(14-8-21)26(27(33)34)15-19-1-3-20(17-30)4-2-19/h1-6,16,21-22,26H,7-15,18H2,(H,33,34)/t26-/m0/s1
InChiKey: VNYAKKUPVDUAEG-SANMLTNESA-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	chemokine (C-C motif) receptor 3	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, subfamily H (eag-related), member 2	Starlite/ChEMBL	References
Homo sapiens	histamine receptor H1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	Potassium voltage-gated channel subfamily H member 2, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128858	All targets in OG5_128858
Loa Loa (eye worm)	voltage and ligand gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma japonicum	ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus multilocularis	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_128858	All targets in OG5_128858
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	Get druggable targets OG5_128858	All targets in OG5_128858
Echinococcus granulosus	potassium voltage gated channel subfamily H	Get druggable targets OG5_128858	All targets in OG5_128858

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
Loa Loa (eye worm)	hypothetical protein	0.019	0.4027	0.4027
Treponema pallidum	cell division protein FtsZ	0.0079	0.1502	0.5
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0045	0.0721	0.0721
Echinococcus granulosus	tubulin alpha chain	0.019	0.4027	0.4027
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Brugia malayi	Tubulin beta chain	0.0103	0.2046	0.2046
Trypanosoma brucei	epsilon tubulin	0.0182	0.3842	0.2754
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin subunit TubB	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin alpha 1C chain	0.019	0.4027	0.4027
Trypanosoma brucei	alpha tubulin	0.019	0.4027	0.2972
Brugia malayi	tubulin alpha chain - mouse	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin epsilon chain, putative	0.019	0.4027	0.3609
Echinococcus granulosus	tubulin alpha chain	0.019	0.4027	0.4027
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Loa Loa (eye worm)	hypothetical protein	0.0111	0.2231	0.2231
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0814	0.0814
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4027	0.4027
Loa Loa (eye worm)	alpha-tubulin	0.019	0.4027	0.4027
Plasmodium vivax	tubulin gamma chain, putative	0.0182	0.3842	0.2754
Mycobacterium tuberculosis	Cell division protein FtsZ	0.0079	0.1502	0.5
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.4027	0.4027
Mycobacterium leprae	cell division protein FtsZ	0.0079	0.1502	0.5
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Schistosoma mansoni	tubulin subunit delta	0.0079	0.1502	0.1502
Loa Loa (eye worm)	tubulin gamma chain	0.0182	0.3842	0.3842
Echinococcus multilocularis	hypothetical protein	0.019	0.4027	0.4027
Plasmodium vivax	tubulin alpha chain, putative	0.019	0.4027	0.2972
Loa Loa (eye worm)	alpha-tubulin	0.019	0.4027	0.4027
Schistosoma mansoni	alpha tubulin	0.019	0.4027	0.4027
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Echinococcus multilocularis	tubulin gamma 1 chain	0.0182	0.3842	0.3842
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Brugia malayi	Cell division protein ftsZ	0.0079	0.1502	0.1502
Schistosoma mansoni	alpha tubulin	0.019	0.4027	0.4027
Plasmodium falciparum	alpha tubulin 1	0.019	0.4027	0.2972
Plasmodium falciparum	tubulin gamma chain	0.0182	0.3842	0.2754
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin alpha 1C chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin, putative	0.0103	0.2046	0.149
Brugia malayi	Tubulin beta chain	0.0079	0.1502	0.1502
Echinococcus multilocularis	peroxisome assembly protein 26	0.019	0.4027	0.4027
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Plasmodium falciparum	alpha tubulin 2	0.019	0.4027	0.2972
Schistosoma mansoni	tubulin subunit beta	0.0079	0.1502	0.1502
Echinococcus multilocularis	tubulin alpha	0.0182	0.3842	0.3842
Echinococcus granulosus	tubulin epsilon chain	0.0182	0.3842	0.3842
Echinococcus multilocularis	tubulin delta chain	0.0079	0.1502	0.1502
Trichomonas vaginalis	tubulin beta-1 chain, putative	0.0079	0.1502	0.0907
Brugia malayi	tubulin alpha-2 chain	0.019	0.4027	0.4027
Plasmodium vivax	tubulin epsilon chain, putative	0.0182	0.3842	0.2754
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.2046	0.149
Trichomonas vaginalis	tubulin gamma chain, putative	0.0182	0.3842	0.3411
Echinococcus multilocularis	Tubulin alpha 1 chain	0.019	0.4027	0.4027
Trypanosoma brucei	beta tubulin	0.0182	0.3842	0.2754
Trypanosoma cruzi	tubulin gamma chain	0.0182	0.3842	0.2754
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Leishmania major	epsilon tubulin, putative	0.0182	0.3842	0.2754
Trichomonas vaginalis	tubulin epsilon chain, putative	0.019	0.4027	0.3609
Schistosoma mansoni	voltage-gated potassium channel	0.0049	0.0814	0.0814
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.2046	0.149
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0045	0.0721	0.0721
Entamoeba histolytica	tubulin alpha chain, putative	0.019	0.4027	0.0301
Loa Loa (eye worm)	tubulin beta chain	0.0079	0.1502	0.1502
Brugia malayi	Tubulin gamma chain	0.0182	0.3842	0.3842
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.4027	0.4027
Trypanosoma brucei	alpha tubulin	0.019	0.4027	0.2972
Trypanosoma brucei	epsilon tubulin	0.0182	0.3842	0.2754
Brugia malayi	Tubulin alpha chain	0.019	0.4027	0.4027
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4027	0.4027
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Giardia lamblia	Alpha-tubulin	0.019	0.4027	0.2972
Echinococcus granulosus	tubulin alpha chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4027	0.3609
Brugia malayi	Tubulin alpha-2 chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin gamma chain, putative	0.0182	0.3842	0.3411
Plasmodium vivax	tubulin alpha chain, putative	0.019	0.4027	0.2972
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4027	0.3609
Loa Loa (eye worm)	tubulin alpha chain	0.019	0.4027	0.4027
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0045	0.0721	0.0721
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0087	0.1687	0.1105
Echinococcus multilocularis	tubulin alpha 1C chain	0.019	0.4027	0.4027
Schistosoma mansoni	tubulin subunit epsilon	0.0182	0.3842	0.3842
Echinococcus granulosus	tubulin alpha	0.0182	0.3842	0.3842
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Echinococcus multilocularis	tubulin alpha 3 chain	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin alpha 3 chain	0.019	0.4027	0.4027
Loa Loa (eye worm)	tubulin alpha-2 chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4027	0.3609
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0103	0.2046	0.149
Schistosoma mansoni	tubulin subunit alpha	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4027	0.3609
Echinococcus granulosus	tubulin alpha chain	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin gamma 1 chain	0.0182	0.3842	0.3842
Entamoeba histolytica	tubulin alpha-1 chain	0.019	0.4027	0.0301
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0087	0.1687	0.1687
Trichomonas vaginalis	tubulin, putative	0.0103	0.2046	0.149
Trichomonas vaginalis	tubulin beta chain, putative	0.0103	0.2046	0.149
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0079	0.1502	0.0907
Echinococcus multilocularis	tubulin alpha 1C chain	0.019	0.4027	0.4027
Trypanosoma brucei	alpha tubulin, putative	0.0103	0.2046	0.0641
Trypanosoma cruzi	alpha tubulin, putative	0.019	0.4027	0.2972
Trypanosoma brucei	alpha tubulin	0.019	0.4027	0.2972
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4027	0.4027
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0182	0.3842	0.2754
Giardia lamblia	Gamma tubulin	0.0182	0.3842	0.2754
Trypanosoma cruzi	epsilon tubulin, putative	0.0182	0.3842	0.2754
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4027	0.3609
Trichomonas vaginalis	tubulin, putative	0.0079	0.1502	0.0907
Plasmodium falciparum	tubulin epsilon chain, putative	0.0182	0.3842	0.2754
Brugia malayi	Tubulin alpha-2 chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.019	0.4027	0.3609
Loa Loa (eye worm)	tubulin alpha chain	0.019	0.4027	0.4027
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0587	0.0587
Echinococcus granulosus	alpha tubulin	0.019	0.4027	0.4027
Echinococcus granulosus	peroxisome assembly protein 26	0.019	0.4027	0.4027
Schistosoma mansoni	tubulin subunit alpha	0.019	0.4027	0.4027
Echinococcus multilocularis	tubulin subunit TubB	0.019	0.4027	0.4027
Echinococcus multilocularis	tubulin epsilon chain	0.0182	0.3842	0.3842
Schistosoma mansoni	tubulin subunit alpha	0.0079	0.1502	0.1502
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Trichomonas vaginalis	tubulin gamma chain, putative	0.0079	0.1502	0.0907
Toxoplasma gondii	alpha tubulin TUBA1	0.019	0.4027	0.2972
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.1502	0.0907
Trypanosoma cruzi	epsilon tubulin, putative	0.0182	0.3842	0.2754
Trypanosoma brucei	epsilon tubulin	0.0182	0.3842	0.2754
Leishmania major	alpha tubulin	0.019	0.4027	0.2972
Brugia malayi	Tubulin alpha chain	0.0079	0.1502	0.1502
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0111	0.2231	0.1688
Schistosoma mansoni	tubulin subunit alpha	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin alpha 3 chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin alpha chain, putative	0.0103	0.2046	0.149
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0111	0.2231	0.2231
Toxoplasma gondii	alpha-tubulin I, putative	0.019	0.4027	0.2972
Schistosoma mansoni	alpha tubulin	0.019	0.4027	0.4027
Onchocerca volvulus		0.0103	0.2046	0.5
Trypanosoma brucei	tubulin gamma chain	0.0182	0.3842	0.2754
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1687	0.1687
Giardia lamblia	Alpha-tubulin	0.019	0.4027	0.2972
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0045	0.0721	0.0721
Echinococcus granulosus	Tubulin alpha 1 chain	0.019	0.4027	0.4027
Loa Loa (eye worm)	tubulin alpha 2	0.0111	0.2231	0.2231
Mycobacterium ulcerans	cell division protein FtsZ	0.0079	0.1502	0.5
Leishmania major	gamma-tubulin	0.0182	0.3842	0.2754
Trypanosoma brucei	alpha tubulin	0.019	0.4027	0.2972
Echinococcus multilocularis	tubulin alpha chain	0.019	0.4027	0.4027
Brugia malayi	alpha-tubulin	0.019	0.4027	0.4027
Echinococcus granulosus	tubulin delta chain	0.0079	0.1502	0.1502
Trichomonas vaginalis	conserved hypothetical protein	0.0079	0.1502	0.0907
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsZ	0.0079	0.1502	0.5
Schistosoma mansoni	tubulin subunit gamma	0.0182	0.3842	0.3842
Echinococcus granulosus	tubulin alpha chain	0.019	0.4027	0.4027
Echinococcus multilocularis	tubulin alpha 3 chain	0.019	0.4027	0.4027
Trichomonas vaginalis	tubulin alpha chain, putative	0.0182	0.3842	0.3411
Trichomonas vaginalis	tubulin beta chain, putative	0.019	0.4027	0.3609
Loa Loa (eye worm)	tubulin alpha 2	0.0111	0.2231	0.2231

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.3	Displacement of 3,7-Bis[2-(4-nitro[3,5-3H]phenyl)ethyl]-3,7-diazabicyclo[3.3.1]nonane from human ERG expressed in HEK cells after 3 hrs by TopCount analysis	ChEMBL.	23021991
Ki (binding)	= 7.8	Binding affinity to histamine H1 receptor	ChEMBL.	23021991
Ki (binding)	= 8.1	Binding affinity to human CCR3 expressed in CHOK1 cells by radioligand displacement assay	ChEMBL.	23021991

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: CHEMBL2158771

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 1722923