TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.059 | Formula: C27H35ClN6O2
H donors: 1 H acceptors: 4 LogP: 3.91 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1CN(CCN1C1CCN(CC1)C(=O)c1ccc(cc1)Cl)c1ncc(nc1C)C(=O)NC1CC1
InChi: 1S/C27H35ClN6O2/c1-3-22-17-33(25-18(2)30-24(16-29-25)26(35)31-21-8-9-21)14-15-34(22)23-10-12-32(13-11-23)27(36)19-4-6-20(28)7-5-19/h4-7,16,21-23H,3,8-15,17H2,1-2H3,(H,31,35)/t22-/m0/s1
InChiKey: MTQZOCNPQLFHLE-QFIPXVFZSA-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-X-C motif) receptor 3	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
Echinococcus multilocularis	serotonin receptor	0.0412	0.8069	0.9373
Brugia malayi	Carboxylesterase family protein	0.0437	0.8602	0.859
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.088	0.0928
Loa Loa (eye worm)	neuropeptide F receptor	0.0037	0.0091	0.0106
Onchocerca volvulus		0.0074	0.088	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0037	0.0105	0.0017
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	carboxylesterase	0.0437	0.8602	1
Echinococcus multilocularis	carboxylesterase 5A	0.0437	0.8602	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Brugia malayi	Carboxylesterase family protein	0.0074	0.088	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0178	0.0102
Echinococcus multilocularis	para nitrobenzyl esterase	0.0074	0.088	0.0928
Loa Loa (eye worm)	carboxylesterase	0.0074	0.088	0.1023
Loa Loa (eye worm)	neuropeptide F receptor	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Echinococcus multilocularis	serotonin receptor	0.0412	0.8069	0.9373
Loa Loa (eye worm)	hypothetical protein	0.0437	0.8602	1
Onchocerca volvulus		0.0074	0.088	1
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0074	0.088	0.5
Brugia malayi	Carboxylesterase family protein	0.0437	0.8602	0.859
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0074	0.088	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0074	0.088	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0037	0.0105	0.0017
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.088	0.0928
Brugia malayi	hypothetical protein	0.0074	0.088	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0412	0.8069	0.9373
Echinococcus granulosus	para nitrobenzyl esterase	0.0074	0.088	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Mycobacterium ulcerans	carboxylesterase, LipT	0.0074	0.088	0.5
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0412	0.8069	0.938
Onchocerca volvulus		0.0074	0.088	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0437	0.8602	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0074	0.088	0.0928
Echinococcus granulosus	carboxylesterase 5A	0.0437	0.8602	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Brugia malayi	Carboxylesterase family protein	0.0074	0.088	0.0797
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Onchocerca volvulus		0.0074	0.088	1
Schistosoma mansoni	gliotactin	0.0074	0.088	0.0928
Brugia malayi	Carboxylesterase family protein	0.0074	0.088	0.0797
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0037	0.0105	0.0014
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Echinococcus granulosus	acetylcholinesterase	0.0437	0.8602	1
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0074	0.088	0.0928
Echinococcus granulosus	biogenic amine 5HT receptor	0.0412	0.8069	0.9373
Echinococcus multilocularis	acetylcholinesterase	0.0437	0.8602	1
Brugia malayi	Carboxylesterase family protein	0.0074	0.088	0.0797
Onchocerca volvulus		0.0074	0.088	1
Loa Loa (eye worm)	G-protein coupled receptor	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Schistosoma mansoni	acetylcholinesterase	0.0074	0.088	0.0928
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0074	0.088	0.5
Echinococcus granulosus	BC026374 protein S09 family	0.0074	0.088	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0074	0.088	0.5
Loa Loa (eye worm)	hypothetical protein	0.0412	0.8069	0.938
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0037	0.0105	0.0122
Echinococcus granulosus	acetylcholinesterase	0.0437	0.8602	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Echinococcus multilocularis	neuroligin	0.0074	0.088	0.0928
Echinococcus granulosus	neuroligin	0.0074	0.088	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0037	0.0091	0.0106
Loa Loa (eye worm)	melatonin receptor type 1A	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Schistosoma mansoni	BC026374 protein (S09 family)	0.0074	0.088	0.0928
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0074	0.088	0.0928
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	acetylcholinesterase 1	0.0437	0.8602	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Schistosoma mansoni	voltage-gated potassium channel	0.0041	0.0178	0.0102
Loa Loa (eye worm)	G-protein coupled receptor	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	carboxylesterase	0.0074	0.088	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0037	0.0091	0.0106
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0074	0.088	0.0928
Loa Loa (eye worm)	TYRA-2 protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0074	0.088	0.1023
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106
Loa Loa (eye worm)	hypothetical protein	0.0437	0.8602	1
Echinococcus multilocularis	acetylcholinesterase	0.0437	0.8602	1
Trichomonas vaginalis	spcc417.12 protein, putative	0.0074	0.088	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0091	0.0106

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.1 nM	Displacement of [125I]CXCL10 from human CXCR3 expressed in mouse BA/F3 cells	ChEMBL.	22018463
Inhibition (binding)	= 74 %	Inhibition of human ERG at 10 uM by rubidium efflux assay	ChEMBL.	22018463

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: CHEMBL1921891

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 1577440