TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 391.441 | Formula: C22H22FN5O
H donors: 2 H acceptors: 2 LogP: 3.36 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1cc(c2c1cccc2)c1nn(c(c1)C(=O)NN)Cc1ccc(cc1)F
InChi: 1S/C22H22FN5O/c1-2-11-27-14-18(17-5-3-4-6-20(17)27)19-12-21(22(29)25-24)28(26-19)13-15-7-9-16(23)10-8-15/h3-10,12,14H,2,11,13,24H2,1H3,(H,25,29)
InChiKey: LUQVMKHJZCTKDQ-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

No curated genes were found associated with this compound

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
Leishmania major	potassium channel subunit-like protein	0.0059	0.0339	0.5
Schistosoma mansoni	calcium-activated potassium channel	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 35	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	calcium-activated potassium channel	0.0059	0.0339	0.0339
Echinococcus granulosus	potassium channel subfamily K	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339
Echinococcus granulosus	potassium channel subfamily K 8	0.0059	0.0339	0.0339
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0059	0.0339	0.5
Leishmania major	ion transport protein-like protein	0.0059	0.0339	0.5
Echinococcus multilocularis	twik family of potassium channels	0.0059	0.0339	0.0339
Onchocerca volvulus		0.0047	0.0217	0.6408
Echinococcus multilocularis	calcium activated potassium channel variant	0.0059	0.0339	0.0339
Toxoplasma gondii	ion channel protein	0.0059	0.0339	0.5
Echinococcus granulosus	tar DNA binding protein	0.0134	0.1128	0.1128
Echinococcus multilocularis	Two pore potassium channel protein sup 9	0.0979	1	1
Onchocerca volvulus		0.0059	0.0339	1
Echinococcus granulosus	twik family of potassium channels	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 21	0.0059	0.0339	0.0339
Mycobacterium tuberculosis	Possible transmembrane cation transporter	0.0059	0.0339	0.5
Echinococcus granulosus	Two pore potassium channel protein sup 9	0.0979	1	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 32	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Leishmania major	hypothetical protein, conserved	0.0059	0.0339	0.5
Loa Loa (eye worm)	hypothetical protein	0.092	0.9381	0.9381
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Brugia malayi	TAR-binding protein	0.0134	0.1128	0.1128
Echinococcus multilocularis	potassium channel subfamily K	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Onchocerca volvulus		0.0059	0.0339	1
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 13	0.0059	0.0339	0.0339
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0134	0.1128	0.1128
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1128	0.1128
Trypanosoma brucei	calcium-activated potassium channel, putative	0.0059	0.0339	0.5
Onchocerca volvulus		0.0059	0.0339	1
Loa Loa (eye worm)	glutamate receptor	0.0164	0.1445	0.1445
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Onchocerca volvulus		0.0059	0.0339	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	large conductance calcium-activated potassium channel alpha subunit ai	0.0059	0.0339	0.0339
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0059	0.0339	0.5
Loa Loa (eye worm)	TWK-7 protein	0.0059	0.0339	0.0339
Brugia malayi	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0339	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 19. C. elegans unc-58 ortholog	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339
Leishmania major	calcium/potassium channel (CAKC), putative	0.0059	0.0339	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1128	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0232	0.2157	0.2157
Echinococcus multilocularis	potassium channel subfamily K 8	0.0059	0.0339	0.0339
Echinococcus granulosus	metabotropic glutamate receptor 5	0.0202	0.1844	0.1844
Schistosoma mansoni	metabotropic glutamate receptor	0.008	0.0561	0.0561
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 24	0.0059	0.0339	0.0339
Onchocerca volvulus		0.0059	0.0339	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	calcium-activated potassium channel	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0202	0.1844	0.1844
Plasmodium falciparum	potassium channel	0.0059	0.0339	0.5
Schistosoma mansoni	survival motor neuron protein	0.0047	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0272	0.0272
Brugia malayi	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	potassium voltage-gated channel subfamily Q member 5	0.0059	0.0339	0.0339
Mycobacterium ulcerans	transmembrane cation transporter	0.0059	0.0339	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 30.	0.0059	0.0339	0.0339
Echinococcus granulosus	survival motor neuron protein 1	0.0232	0.2157	0.2157
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0059	0.0339	0.5
Trypanosoma cruzi	ion transport protein, putative	0.0059	0.0339	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 5	0.0059	0.0339	0.0339
Echinococcus granulosus	twik family of potassium channels	0.0059	0.0339	0.0339
Brugia malayi	RNA recognition motif domain containing protein	0.0134	0.1128	0.1128
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0149	0.1283	0.1283
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0097	0.0097
Trypanosoma cruzi	calcium-activated potassium channel, putative	0.0059	0.0339	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0053	0.0272	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0059	0.0339	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0187	0.1682	0.1682
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0162	0.0162
Echinococcus multilocularis	TWiK family of potassium channels protein 7	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 45	0.0059	0.0339	0.0339
Plasmodium falciparum	potassium channel	0.0059	0.0339	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0053	0.0272	0.0272
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1128	0.1128
Schistosoma mansoni	hypothetical protein	0.0036	0.0097	0.0097
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0042	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Echinococcus multilocularis	survival motor neuron protein 1	0.0232	0.2157	0.2157
Trypanosoma brucei	calcium/potassium channel (CAKC), putative	0.0059	0.0339	0.5
Echinococcus granulosus	TWiK family of potassium channels protein 7	0.0059	0.0339	0.0339
Schistosoma mansoni	metabotropic glutamate receptor	0.0138	0.1165	0.1165
Schistosoma mansoni	hypothetical protein	0.0047	0.0217	0.0217
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 17	0.0059	0.0339	0.0339
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.0217	0.0217
Loa Loa (eye worm)	RNA binding protein	0.0134	0.1128	0.1128
Mycobacterium ulcerans	ion transport protein	0.0059	0.0339	0.5
Brugia malayi	Receptor family ligand binding region containing protein	0.0042	0.0162	0.0162
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0202	0.1844	0.1844
Giardia lamblia	Hypothetical protein	0.0059	0.0339	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Toxoplasma gondii	ion channel protein	0.0059	0.0339	0.5
Loa Loa (eye worm)	uncoordinated protein 58	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0979	1	1
Entamoeba histolytica	calcium-gated potassium channel protein, putative	0.0059	0.0339	0.5
Trypanosoma cruzi	calcium/potassium channel (CAKC), putative	0.0059	0.0339	0.5
Brugia malayi	Twik (KCNK-like) family of potasium channels, alpha subunit 40	0.0059	0.0339	0.0339
Onchocerca volvulus		0.0059	0.0339	1
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0164	0.1445	0.1445
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Echinococcus multilocularis	small conductance calcium activated potassium	0.0059	0.0339	0.0339
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0059	0.0339	0.5
Brugia malayi	metabotropic glutamate receptor type 2	0.008	0.0561	0.0561
Loa Loa (eye worm)	S-phase kinase-associated protein 1A	0.0059	0.0339	0.0339
Loa Loa (eye worm)	TWK-28 protein	0.0059	0.0339	0.0339
Brugia malayi	RNA binding protein	0.0134	0.1128	0.1128
Echinococcus multilocularis	potassium channel subfamily K 8	0.0059	0.0339	0.0339
Echinococcus multilocularis	twik family of potassium channels	0.0059	0.0339	0.0339
Trypanosoma cruzi	hypothetical protein, conserved	0.0059	0.0339	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 28	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39B	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Echinococcus granulosus	calcium activated potassium channel variant	0.0059	0.0339	0.0339
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 39A	0.0059	0.0339	0.0339
Plasmodium vivax	potassium channel, putative	0.0059	0.0339	0.5
Onchocerca volvulus		0.0059	0.0339	1
Schistosoma mansoni	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0979	1	1
Loa Loa (eye worm)	glutamate receptor	0.0065	0.0399	0.0399
Echinococcus granulosus	small conductance calcium activated potassium	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1128	0.1128
Loa Loa (eye worm)	TAR-binding protein	0.0134	0.1128	0.1128
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0979	1	1
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0042	0.0162	0.0162
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0138	0.1165	0.1165
Brugia malayi	hypothetical protein	0.0232	0.2157	0.2157
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 12	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0097	0.0097
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0059	0.0339	0.5
Brugia malayi	Twik (KCNK-like) family of potassium channels, alpha subunit 7	0.0059	0.0339	0.0339
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0053	0.0272	0.0272
Leishmania major	hypothetical protein, conserved	0.0059	0.0339	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0059	0.0339	0.5
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Onchocerca volvulus		0.0059	0.0339	1
Trypanosoma cruzi	ion transport protein, putative	0.0059	0.0339	0.5
Plasmodium vivax	potassium channel, putative	0.0059	0.0339	0.5
Echinococcus granulosus	potassium channel subfamily K 8	0.0059	0.0339	0.0339
Echinococcus multilocularis	tar DNA binding protein	0.0134	0.1128	0.1128
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0138	0.1165	0.1165
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0339	0.0339
Schistosoma mansoni	tar DNA-binding protein	0.0134	0.1128	0.1128
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339
Schistosoma mansoni	twik family of potassium channels-related	0.0059	0.0339	0.0339

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.65 uM	Cytotoxicity against human HepG2 cells after 3 days by MTT assay	ChEMBL.	22000925
IC50 (functional)	= 2.33 uM	Cytotoxicity against human BT474 cells after 3 days by MTT assay	ChEMBL.	22000925
IC50 (functional)	= 51.8 uM	Cytotoxicity against human A549 cells after 3 days by MTT assay	ChEMBL.	22000925

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22000925

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: CHEMBL1910479

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 948070