TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.809 | Formula: C18H17ClF3N5O
H donors: 0 H acceptors: 3 LogP: 4.71 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(c(c1)OC(F)(F)F)n1nc2c(c1C)c(C)nnc2N1CCCC1
InChi: 1S/C18H17ClF3N5O/c1-10-15-11(2)27(13-6-5-12(19)9-14(13)28-18(20,21)22)25-16(15)17(24-23-10)26-7-3-4-8-26/h5-6,9H,3-4,7-8H2,1-2H3
InChiKey: JWUFFURPSKRHTA-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	calcium channel, voltage-dependent, alpha 2/delta subunit 2	Starlite/ChEMBL	References
Homo sapiens	calcium channel, voltage-dependent, alpha 2/delta subunit 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	voltage dependent calcium channel subunit	Get druggable targets OG5_133164	All targets in OG5_133164
Echinococcus multilocularis	voltage dependent calcium channel subunit	Get druggable targets OG5_133164	All targets in OG5_133164

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Cache domain containing protein	calcium channel, voltage-dependent, alpha 2/delta subunit 1	1091 aa	1161 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Entamoeba histolytica	hypothetical protein	0.0038	0.0235	0.5
Brugia malayi	RNA binding protein	0.0134	0.1348	0.3977
Schistosoma mansoni	serine-rich repeat protein	0.0208	0.2198	0.4917
Loa Loa (eye worm)	hypothetical protein	0.0312	0.3389	1
Entamoeba histolytica	hypothetical protein	0.0038	0.0235	0.5
Leishmania major	hypothetical protein, conserved	0.0027	0.0108	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.1348	0.3779
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0352	0.0347
Loa Loa (eye worm)	transcription factor SMAD2	0.0124	0.1225	0.3405
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0052	0.0396	0.1169
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0352	0.012
Echinococcus granulosus	histone acetyltransferase MYST2	0.0057	0.0455	0.0225
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0352	0.0347
Echinococcus granulosus	tar DNA binding protein	0.0134	0.1348	0.114
Echinococcus granulosus	SAM and MBT domain containing protein	0.005	0.0376	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0179	0.1856	0.5329
Echinococcus granulosus	voltage dependent calcium channel subunit	0.0403	0.4441	0.4307
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.1348	0.3977
Echinococcus granulosus	polycomb protein SCMH1	0.005	0.0376	0.0144
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.0352	0.1039
Brugia malayi	hypothetical protein	0.0253	0.271	0.7996
Onchocerca volvulus		0.0052	0.0396	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0108	0.5
Echinococcus multilocularis	SAM and MBT domain containing protein	0.005	0.0376	0.0144
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0108	0.5
Schistosoma mansoni	hypothetical protein	0.0208	0.2198	0.4917
Loa Loa (eye worm)	hypothetical protein	0.0312	0.3389	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0027	0.0108	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0057	0.0455	0.0225
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.1348	0.3779
Brugia malayi	mbt repeat family protein	0.005	0.0376	0.1109
Schistosoma mansoni	sex comb on midleg homolog	0.005	0.0376	0.0405
Schistosoma mansoni	hypothetical protein	0.0303	0.3283	0.7603
Entamoeba histolytica	hypothetical protein	0.0038	0.0235	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1348	0.2811
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0057	0.0455	0.0225
Loa Loa (eye worm)	hypothetical protein	0.005	0.0376	0.0816
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0057	0.0455	0.0601
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.0352	0.012
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1348	0.2811
Loa Loa (eye worm)	MH2 domain-containing protein	0.0124	0.1225	0.3405
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0195	0.2046	0.4539
Brugia malayi	mbt repeat family protein	0.005	0.0376	0.1109
Trypanosoma cruzi	PAB1-binding protein , putative	0.0027	0.0108	0.5
Entamoeba histolytica	hypothetical protein	0.0038	0.0235	0.5
Brugia malayi	Muscleblind-like protein	0.0312	0.3389	1
Schistosoma mansoni	survival motor neuron protein	0.0052	0.0396	0.0455
Echinococcus granulosus	survival motor neuron protein 1	0.0253	0.271	0.2534
Brugia malayi	TAR-binding protein	0.0134	0.1348	0.3977
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0402	0.0895
Brugia malayi	hypothetical protein	0.0038	0.0235	0.0693
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.0352	0.0347
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0887	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.0038	0.0235	0.0056
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0352	0.012
Schistosoma mansoni	dihydropyridine-sensitive l-type calcium channel	0.0387	0.4251	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.0352	0.012
Brugia malayi	MH2 domain containing protein	0.0124	0.1225	0.3615
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0402	0.1185
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0402	0.0895
Loa Loa (eye worm)	RNA binding protein	0.0134	0.1348	0.3779
Echinococcus granulosus	muscleblind protein	0.0312	0.3389	0.323
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0212	0.0626
Echinococcus multilocularis	voltage dependent calcium channel subunit	0.0403	0.4441	0.4307
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0212	0.0318
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0455	0.1057
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0108	0.5
Echinococcus multilocularis	muscleblind protein	0.0312	0.3389	0.323
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1348	0.2811
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.1348	0.114
Toxoplasma gondii	LsmAD domain-containing protein	0.0027	0.0108	0.5
Schistosoma mansoni	hypothetical protein	0.0052	0.0396	0.0455
Echinococcus multilocularis	polycomb protein SCMH1	0.005	0.0376	0.0144
Brugia malayi	hypothetical protein	0.0027	0.0108	0.0319
Loa Loa (eye worm)	hypothetical protein	0.0253	0.271	0.793
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0196	0.2059	0.1868
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0196	0.2059	0.1868
Loa Loa (eye worm)	mbt repeat family protein	0.005	0.0376	0.0816
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0402	0.1185
Schistosoma mansoni	sex comb on midleg homolog	0.005	0.0376	0.0405
Echinococcus multilocularis	survival motor neuron protein 1	0.0253	0.271	0.2534
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1348	0.2811
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.0352	0.0744
Loa Loa (eye worm)	MBCTL1	0.0057	0.0455	0.1057
Brugia malayi	Cache domain containing protein	0.0179	0.1856	0.5478
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0057	0.0455	0.1342
Echinococcus multilocularis	muscleblind protein 1	0.0312	0.3389	0.323
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0108	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.0235	0.0056
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.005	0.0376	0.0405
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0057	0.0455	0.0225
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1348	0.2811

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3 nM	Binding affinity at voltage-gated calcium channel subunit alpha2delta1	ChEMBL.	20566291
IC50 (binding)	= 794 nM	Binding affinity at voltage-gated calcium channel subunit alpha2delta2	ChEMBL.	20566291

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: CHEMBL1801185

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1094655