TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 347.794 | Formula: C21H14ClNO2
H donors: 0 H acceptors: 2 LogP: 4.77 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cccc(c1)C(=O)N1CC(=O)c2c(c3c1cccc3)cccc2
InChi: 1S/C21H14ClNO2/c22-15-7-5-6-14(12-15)21(25)23-13-20(24)18-10-2-1-8-16(18)17-9-3-4-11-19(17)23/h1-12H,13H2
InChiKey: UVVRTNYPCLGFKL-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 4	Starlite/ChEMBL	References
Homo sapiens	potassium voltage-gated channel, shaker-related subfamily, member 3	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	Get druggable targets OG5_127659	All targets in OG5_127659
Trypanosoma cruzi	ion transport protein, putative	Get druggable targets OG5_138713	All targets in OG5_138713
Trypanosoma cruzi	ion transport protein, putative	Get druggable targets OG5_138713	All targets in OG5_138713
Schistosoma japonicum	ko:K04876 potassium voltage-gated channel, Shaker-related subfamily A, member, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Leishmania major	ion transport protein-like protein	Get druggable targets OG5_138713	All targets in OG5_138713
Leishmania mexicana	ion transport protein-like protein	Get druggable targets OG5_138713	All targets in OG5_138713
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127659	All targets in OG5_127659
Leishmania braziliensis	ion transport protein-like protein	Get druggable targets OG5_138713	All targets in OG5_138713
Echinococcus granulosus	potassium voltage gated channel subfamily A	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus multilocularis	potassium voltage gated channel protein	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus multilocularis	potassium voltage gated channel subfamily A	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma mansoni	voltage-gated potassium channel	Get druggable targets OG5_127659	All targets in OG5_127659
Leishmania infantum	ion transport protein-like protein	Get druggable targets OG5_138713	All targets in OG5_138713
Leishmania donovani	ion transport protein-like protein	Get druggable targets OG5_138713	All targets in OG5_138713
Schistosoma japonicum	Potassium voltage-gated channel subfamily A member 5, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Schistosoma japonicum	Potassium voltage-gated channel protein Shaker, putative	Get druggable targets OG5_127659	All targets in OG5_127659
Echinococcus granulosus	potassium voltage gated channel protein	Get druggable targets OG5_127659	All targets in OG5_127659

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	shaker cognate	potassium voltage-gated channel, shaker-related subfamily, member 3	575 aa	465 aa	34.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.014	0.4405	0.5
Brugia malayi	jmjC domain containing protein	0.0093	0.2583	0.377
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0152	0.0281
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0287	1	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0152	0.0222
Schistosoma mansoni	hypothetical protein	0.0167	0.5403	1
Brugia malayi	Heterochromatin protein 1	0.0068	0.1668	0.2436
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0178	0.033
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0178	0.033
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0178	0.033
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.1668	0.1588
Loa Loa (eye worm)	heterochromatin protein 1	0.0068	0.1668	0.2436
Echinococcus multilocularis	lysine specific demethylase 5A	0.0093	0.2583	0.478
Schistosoma mansoni	jumonji domain containing protein	0.0132	0.4101	0.7591
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0152	0.0281
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0152	0.8534
Loa Loa (eye worm)	hypothetical protein	0.0064	0.1501	0.2191
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0634	0.0543
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0634	0.0619
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0178	0.033
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0152	1
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3008	0.439
Echinococcus multilocularis	peregrin	0.0029	0.0152	0.0281
Onchocerca volvulus		0.0041	0.0605	0.0583
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0152	0.4836	0.895
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.3008	0.5566
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.014	0.4405	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0136	0.422	0.7811
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0152	0.0281
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0178	0.033
Echinococcus granulosus	peregrin	0.0029	0.0152	0.0281
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0152	0.8534
Echinococcus granulosus	geminin	0.0167	0.5403	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0579	0.1072
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0104	0.3008	0.439
Echinococcus granulosus	small conductance calcium activated potassium	0.0142	0.4485	0.83
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0523	0.0763
Loa Loa (eye worm)	jmjC domain-containing protein	0.0093	0.2583	0.377
Brugia malayi	chromobox protein homolog 3	0.0038	0.0523	0.0763
Echinococcus granulosus	potassium voltage gated channel protein	0.0104	0.3008	0.5566
Echinococcus multilocularis	small conductance calcium activated potassium	0.0142	0.4485	0.83
Schistosoma mansoni	hypothetical protein	0.0029	0.0152	0.0281
Trichomonas vaginalis	set domain proteins, putative	0.0233	0.7927	0.7907
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0634	0.0543
Echinococcus multilocularis	chromobox protein 1	0.0068	0.1668	0.3088
Trypanosoma cruzi	ion transport protein, putative	0.0121	0.3652	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0152	0.4836	0.895
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.1314	0.1918
Echinococcus granulosus	chromobox protein 1	0.0068	0.1668	0.3088
Schistosoma mansoni	chromobox protein	0.0068	0.1668	0.3088
Schistosoma mansoni	chromobox protein	0.0068	0.1668	0.3088
Schistosoma mansoni	hypothetical protein	0.0167	0.5403	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.0178	1
Echinococcus multilocularis	geminin	0.0167	0.5403	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0137	0.0254
Brugia malayi	jmjC domain containing protein	0.0152	0.4836	0.7059
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0093	0.2583	0.478
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0041	0.0605	0.1119
Schistosoma mansoni	hypothetical protein	0.0142	0.4485	0.83
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0205	0.685	1
Trypanosoma brucei	JmjC domain, hydroxylase, putative	0.0025	0	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0178	0.033
Giardia lamblia	Fructose-bisphosphate aldolase	0.0287	1	1
Echinococcus multilocularis	potassium voltage gated channel protein	0.0104	0.3008	0.5566
Schistosoma mansoni	voltage-gated potassium channel	0.0104	0.3008	0.5566
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.014	0.4405	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.1519	0.2217
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0152	0.8534
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0523	0.0477
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0579	0.1072
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0093	0.2583	0.478
Onchocerca volvulus		0.003	0.0207	0.007
Onchocerca volvulus		0.0233	0.7927	1
Treponema pallidum	fructose-bisphosphate aldolase	0.0287	1	0.5
Trypanosoma cruzi	ion transport protein, putative	0.0121	0.3652	1
Echinococcus granulosus	chromobox protein 1	0.0068	0.1668	0.3088
Loa Loa (eye worm)	hypothetical protein	0.003	0.0207	0.0302
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0178	1
Loa Loa (eye worm)	hypothetical protein	0.0142	0.4485	0.6547
Echinococcus granulosus	lysine specific demethylase 5A	0.0093	0.2583	0.478
Loa Loa (eye worm)	hypothetical protein	0.0071	0.178	0.2598
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0523	0.0431
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0104	0.3008	0.5566
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0523	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0178	0.026
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0152	0.0222
Leishmania major	ion transport protein-like protein	0.0121	0.3652	1
Schistosoma mansoni	calcium-activated potassium channel	0.0142	0.4485	0.83
Brugia malayi	Pre-SET motif family protein	0.0029	0.0178	0.026
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0287	1	1
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0099	0.2835	0.5247
Brugia malayi	PHD-finger family protein	0.0029	0.0152	0.0222
Brugia malayi	Pre-SET motif family protein	0.0205	0.685	1
Brugia malayi	Bromodomain containing protein	0.0029	0.0152	0.0222
Echinococcus multilocularis	chromobox protein 1	0.0068	0.1668	0.3088
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.1668	0.1588

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 uM	Inhibition of human cloned IK1 expressed in african green monkey COS7 cells by whole cell patch clamp assay	ChEMBL.	19282171
IC50 (binding)	= 3.4 uM	Inhibition of cloned Kv1.3 channel expressed in mammalian cells by whole cell patch clamp assay	ChEMBL.	19282171

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: CHEMBL497250

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 998713