TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 332.227 | Formula: C17H15Cl2N3
H donors: 2 H acceptors: 1 LogP: 5.34 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cc2CCCC(c2cc1Cl)Nc1nc2c([nH]1)cccc2
InChi: 1S/C17H15Cl2N3/c18-12-8-10-4-3-7-14(11(10)9-13(12)19)20-17-21-15-5-1-2-6-16(15)22-17/h1-2,5-6,8-9,14H,3-4,7H2,(H2,20,21,22)
InChiKey: JHLGZRSIUIFADK-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	potassium intermediate/small conductance calcium-activated channel, subfamily N, member 3	Starlite/ChEMBL	References
Homo sapiens	potassium intermediate/small conductance calcium-activated channel, subfamily N, member 2	Starlite/ChEMBL	References
Homo sapiens	potassium intermediate/small conductance calcium-activated channel, subfamily N, member 1	Starlite/ChEMBL	References
Rattus norvegicus	Small conductance calcium-activated potassium channel protein 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Small conductance calcium-activated potassium channel protein, putative	Get druggable targets OG5_130097	All targets in OG5_130097
Echinococcus granulosus	small conductance calcium activated potassium	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma japonicum	IPR011996,SK channel region,domain-containing	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma japonicum	ko:K01047 phospholipase A2 [EC3.1.1.4], putative	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma japonicum	ko:K04942 potassium intermediate/small conductance calcium-activated channel,, putative	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma mansoni	calcium-activated potassium channel	Get druggable targets OG5_130097	All targets in OG5_130097
Echinococcus multilocularis	small conductance calcium activated potassium	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130097	All targets in OG5_130097
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130097	All targets in OG5_130097
Schistosoma japonicum	Small conductance calcium-activated potassium channel protein, putative	Get druggable targets OG5_130097	All targets in OG5_130097
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130097	All targets in OG5_130097

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium vivax	hypothetical protein, conserved	potassium intermediate/small conductance calcium-activated channel, subfamily N, member 2	231 aa	188 aa	21.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0053	0.022	0.022
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0007	0.5
Entamoeba histolytica	hypothetical protein	0.007	0.0437	1
Brugia malayi	TAR-binding protein	0.0067	0.0396	0.1356
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0007	0.5
Schistosoma mansoni	hypothetical protein	0.0281	0.3117	0.3113
Brugia malayi	RNA binding protein	0.0067	0.0396	0.1356
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.0437	0.0437
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0182	0.1863	0.1863
Loa Loa (eye worm)	hypothetical protein	0.007	0.0433	0.0427
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.0296	0.0296
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0046	0.0139	0.0139
Schistosoma mansoni	hypothetical protein	0.0178	0.1809	0.1804
Schistosoma mansoni	hypothetical protein	0.0178	0.1809	0.1804
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0053	0.022	0.0743
Loa Loa (eye worm)	hypothetical protein	0.0053	0.022	0.0214
Onchocerca volvulus		0.0054	0.0231	1
Schistosoma mansoni	survival motor neuron protein	0.0054	0.0231	0.0225
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0182	0.1863	0.1863
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0053	0.022	0.0214
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0007	0.5
Entamoeba histolytica	hypothetical protein	0.007	0.0437	1
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3262	0.3257
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0007	0.5
Brugia malayi	RNA recognition motif domain containing protein	0.0067	0.0396	0.1356
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0007	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0396	0.039
Echinococcus multilocularis	small conductance calcium activated potassium	0.0825	1	1
Echinococcus multilocularis	polycomb protein SCMH1	0.0046	0.0139	0.0139
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0396	0.039
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0084	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0825	1	1
Loa Loa (eye worm)	hypothetical protein	0.031	0.3473	0.3469
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0007	0.5
Schistosoma mansoni	hypothetical protein	0.007	0.0437	0.0431
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0055	0.0254	0.0862
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0254	0.0248
Loa Loa (eye worm)	TAR-binding protein	0.0067	0.0396	0.039
Loa Loa (eye worm)	hypothetical protein	0.0263	0.2881	0.2876
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0054	0.0231	0.0782
Echinococcus multilocularis	survival motor neuron protein 1	0.0263	0.2881	0.2881
Brugia malayi	latrophilin 2 splice variant baaae	0.0038	0.0032	0.0089
Loa Loa (eye worm)	hypothetical protein	0.004	0.006	0.0053
Schistosoma mansoni	calcium-activated potassium channel	0.0825	1	1
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0139	0.0132
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0055	0.0254	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0032	0.0026
Entamoeba histolytica	hypothetical protein	0.007	0.0437	1
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0139	0.0132
Brugia malayi	Bromodomain containing protein	0.0074	0.0487	0.167
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0396	0.039
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0396	0.039
Brugia malayi	mbt repeat family protein	0.0046	0.0139	0.046
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0053	0.022	0.022
Schistosoma mansoni	sex comb on midleg homolog	0.0046	0.0139	0.0132
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0053	0.022	0.022
Schistosoma mansoni	bromodomain containing protein	0.0062	0.0341	0.0334
Brugia malayi	Bromodomain containing protein	0.0038	0.0029	0.008
Echinococcus multilocularis	tar DNA binding protein	0.0067	0.0396	0.0396
Echinococcus granulosus	survival motor neuron protein 1	0.0263	0.2881	0.2881
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0007	0.5
Echinococcus multilocularis	geminin	0.0178	0.1809	0.1809
Brugia malayi	hypothetical protein	0.0263	0.2881	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0007	0.5
Loa Loa (eye worm)	MBCTL1	0.0053	0.022	0.0214
Schistosoma mansoni	hypothetical protein	0.0054	0.0231	0.0225
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0007	0.0007
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.0437	0.0437
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.0296	0.0296
Echinococcus granulosus	tar DNA binding protein	0.0067	0.0396	0.0396
Schistosoma mansoni	hypothetical protein	0.0825	1	1
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.0437	0.0431
Brugia malayi	mbt repeat family protein	0.0046	0.0139	0.046
Loa Loa (eye worm)	hypothetical protein	0.0192	0.1989	0.1983
Echinococcus granulosus	histone acetyltransferase MYST2	0.0053	0.022	0.022
Loa Loa (eye worm)	mbt repeat family protein	0.0046	0.0139	0.0132
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0055	0.0254	0.0862
Schistosoma mansoni	tar DNA-binding protein	0.0067	0.0396	0.039
Echinococcus granulosus	polycomb protein SCMH1	0.0046	0.0139	0.0139
Brugia malayi	hypothetical protein	0.007	0.0437	0.1498
Loa Loa (eye worm)	RNA binding protein	0.0067	0.0396	0.039
Entamoeba histolytica	hypothetical protein	0.007	0.0437	1
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0046	0.0139	0.0132
Echinococcus granulosus	SAM and MBT domain containing protein	0.0046	0.0139	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0038	0.003	0.0024
Echinococcus granulosus	geminin	0.0178	0.1809	0.1809
Schistosoma mansoni	calcium-activated potassium channel	0.0502	0.591	0.5907
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0007	0.5
Schistosoma mansoni	hypothetical protein	0.0038	0.0032	0.0026
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0067	0.0396	0.039

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 1.81 uM	Inhibition of wild type human SK3 channel expressed in HEK293 cells assessed as Ca2+ sensitivity by inside-out patch clamp technique	ChEMBL.	18998663
Kd (binding)	= 7.8 nM	Inhibition of human SK3 channel expressed in HEK293 cells assessed as Ca2+ induced current after drug wash out by whole cell patch clamp technique in presence of bicuculline methobromide	ChEMBL.	18998663
Kd (binding)	= 0.0091 uM	Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by whole cell patch clamp technique	ChEMBL.	18998663
Kd (binding)	= 0.047 uM	Inhibition of human SK2 channel by inside-out patch clamp technique	ChEMBL.	18998663
Kd (binding)	= 0.054 uM	Inhibition of human SK1 channel by inside-out patch clamp technique	ChEMBL.	18998663
Kd (binding)	= 0.06 uM	Inhibition of human SK3 channel by inside-out patch clamp technique	ChEMBL.	18998663

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: CHEMBL511710

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 1011058