TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 294.351 | Formula: C17H18N4O
H donors: 3 H acceptors: 3 LogP: 2.19 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)nc(cc1C1CCCNC1)c1ccccc1O
InChi: 1S/C17H18N4O/c18-9-14-13(11-4-3-7-20-10-11)8-15(21-17(14)19)12-5-1-2-6-16(12)22/h1-2,5-6,8,11,20,22H,3-4,7,10H2,(H2,19,21)
InChiKey: CDNQNPSWFHDZDZ-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	inhibitor of kappa light polypeptide gene enhancer in B-cells, kinase beta	Starlite/ChEMBL	References
Mus musculus	inhibitor of kappaB kinase beta	Starlite/ChEMBL	References
Homo sapiens	conserved helix-loop-helix ubiquitous kinase	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
Leishmania major	beta tubulin	0.0469	0.3133	1
Schistosoma mansoni	alpha tubulin	0.0354	0.1745	0.4682
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus granulosus	tubulin subunit beta	0.0469	0.3133	0.2753
Giardia lamblia	Alpha-tubulin	0.0354	0.1745	0.4682
Echinococcus granulosus	tubulin alpha chain	0.0354	0.1745	0.1289
Echinococcus multilocularis	tubulin beta 1 chain	0.0469	0.3133	0.2753
Echinococcus multilocularis	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Loa Loa (eye worm)	tubulin beta-1 chain	0.0469	0.3133	1
Loa Loa (eye worm)	alpha-tubulin	0.0354	0.1745	0.5571
Echinococcus multilocularis	hypothetical protein	0.0354	0.1745	0.1289
Trypanosoma brucei	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0469	0.3133	0.2753
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus multilocularis	tubulin subunit beta	0.0469	0.3133	0.2753
Echinococcus multilocularis	peroxisome assembly protein 26	0.0354	0.1745	0.1289
Trypanosoma cruzi	alpha tubulin, putative	0.0354	0.1745	0.4682
Echinococcus multilocularis	tubulin alpha chain	0.0354	0.1745	0.1289
Leishmania major	beta tubulin	0.0469	0.3133	1
Toxoplasma gondii	beta tubulin	0.0469	0.3133	1
Leishmania major	beta tubulin	0.0469	0.3133	1
Leishmania major	beta tubulin	0.0469	0.3133	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0354	0.1745	0.5571
Toxoplasma gondii	alpha tubulin TUBA1	0.0354	0.1745	0.4682
Trichomonas vaginalis	tubulin, putative	0.0469	0.3133	1
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus granulosus	tubulin beta 4A class IVa	0.0469	0.3133	0.2753
Trypanosoma brucei	alpha tubulin	0.0354	0.1745	0.4682
Leishmania major	beta tubulin	0.0469	0.3133	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0354	0.1745	0.5571
Schistosoma mansoni	tubulin subunit beta	0.0469	0.3133	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0244	0.0406	0.1296
Echinococcus multilocularis	beta tubulin	0.0469	0.3133	0.2753
Leishmania major	beta tubulin	0.0469	0.3133	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0354	0.1745	0.5571
Loa Loa (eye worm)	hypothetical protein	0.0354	0.1745	0.5571
Loa Loa (eye worm)	tubulin alpha 2	0.0244	0.0406	0.1296
Plasmodium falciparum	alpha tubulin 1	0.0354	0.1745	0.4682
Brugia malayi	Tubulin beta-1 chain	0.0469	0.3133	1
Echinococcus multilocularis	tubulin alpha chain	0.0354	0.1745	0.1289
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0244	0.0406	0.1296
Schistosoma mansoni	alpha tubulin	0.0354	0.1745	0.4682
Schistosoma mansoni	alpha tubulin	0.0354	0.1745	0.4682
Trypanosoma brucei	beta tubulin	0.0469	0.3133	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0254	0.0524	0.1672
Echinococcus multilocularis	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Echinococcus granulosus	beta tubulin	0.0469	0.3133	0.2753
Loa Loa (eye worm)	tubulin beta chain	0.0469	0.3133	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0354	0.1745	0.1289
Trichomonas vaginalis	tubulin alpha chain, putative	0.0254	0.0524	0.1672
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0354	0.1745	0.1289
Trichomonas vaginalis	tubulin gamma chain, putative	0.0469	0.3133	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0354	0.1745	0.5571
Echinococcus granulosus	alpha tubulin	0.0354	0.1745	0.1289
Leishmania major	beta tubulin	0.0469	0.3133	1
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus granulosus	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Entamoeba histolytica	tubulin family protein	0.0469	0.3133	1
Schistosoma mansoni	tubulin subunit beta	0.0469	0.3133	1
Echinococcus granulosus	tubulin alpha chain	0.0354	0.1745	0.1289
Entamoeba histolytica	tubulin alpha-1 chain	0.0354	0.1745	0.4682
Echinococcus multilocularis	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0354	0.1745	0.1289
Toxoplasma gondii	alpha-tubulin I, putative	0.0354	0.1745	0.4682
Echinococcus granulosus	peroxisome assembly protein 26	0.0354	0.1745	0.1289
Trichomonas vaginalis	tubulin beta chain, putative	0.0354	0.1745	0.5571
Trypanosoma cruzi	beta tubulin, putative	0.0469	0.3133	1
Loa Loa (eye worm)	alpha-tubulin	0.0354	0.1745	0.5571
Schistosoma mansoni	tubulin subunit beta	0.0469	0.3133	1
Loa Loa (eye worm)	beta-tubulin	0.0469	0.3133	1
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0354	0.1745	0.1289
Echinococcus multilocularis	tubulin alpha 3 chain	0.0354	0.1745	0.1289
Trichomonas vaginalis	tubulin alpha chain, putative	0.0469	0.3133	1
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus granulosus	tubulin alpha 3 chain	0.0354	0.1745	0.1289
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus multilocularis	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Echinococcus multilocularis	tubulin alpha chain	0.0354	0.1745	0.1289
Loa Loa (eye worm)	BEN-1 protein	0.0469	0.3133	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0354	0.1745	0.5571
Toxoplasma gondii	beta-1 tubulin, putative	0.0469	0.3133	1
Echinococcus multilocularis	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Giardia lamblia	Beta tubulin	0.0469	0.3133	1
Giardia lamblia	Beta tubulin	0.0469	0.3133	1
Schistosoma mansoni	tubulin subunit alpha	0.0354	0.1745	0.4682
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0469	0.3133	1
Trypanosoma brucei	alpha tubulin	0.0354	0.1745	0.4682
Loa Loa (eye worm)	tubulin alpha chain	0.0354	0.1745	0.5571
Loa Loa (eye worm)	tubulin beta-2A chain	0.0469	0.3133	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0354	0.1745	0.5571
Toxoplasma gondii	beta-tubulin, putative	0.0469	0.3133	1
Giardia lamblia	Alpha-tubulin	0.0354	0.1745	0.4682
Trichomonas vaginalis	tubulin beta chain, putative	0.0354	0.1745	0.5571
Schistosoma mansoni	tubulin subunit beta	0.0469	0.3133	1
Loa Loa (eye worm)	tubulin beta-4 chain	0.0469	0.3133	1
Echinococcus multilocularis	tubulin alpha chain	0.0354	0.1745	0.1289
Leishmania major	beta tubulin	0.0469	0.3133	1
Brugia malayi	alpha-tubulin	0.0354	0.1745	0.4682
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.0354	0.1745	0.1289
Schistosoma mansoni	tubulin subunit alpha	0.0354	0.1745	0.4682
Trypanosoma brucei	beta tubulin	0.0469	0.3133	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0354	0.1745	0.1289
Echinococcus granulosus	Tubulin alpha 1 chain	0.0354	0.1745	0.1289
Echinococcus granulosus	tubulin alpha 1C chain	0.0354	0.1745	0.1289
Schistosoma mansoni	tubulin subunit alpha	0.0354	0.1745	0.4682
Echinococcus granulosus	tubulin subunit TubB	0.0354	0.1745	0.1289
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus granulosus	tubulin alpha 3 chain	0.0354	0.1745	0.1289
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Echinococcus granulosus	tubulin alpha chain	0.0354	0.1745	0.1289
Trypanosoma brucei	beta tubulin	0.0469	0.3133	1
Plasmodium vivax	tubulin alpha chain, putative	0.0354	0.1745	0.4682
Brugia malayi	Tubulin alpha-2 chain	0.0354	0.1745	0.4682
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0354	0.1745	0.5571
Loa Loa (eye worm)	tubulin alpha chain	0.0354	0.1745	0.5571
Echinococcus granulosus	tubulin beta 1 chain	0.0469	0.3133	0.2753
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Plasmodium falciparum	tubulin beta chain	0.0469	0.3133	1
Trichomonas vaginalis	tubulin beta chain, putative	0.0469	0.3133	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Echinococcus multilocularis	tubulin alpha chain	0.0354	0.1745	0.1289
Loa Loa (eye worm)	tubulin alpha 2	0.0244	0.0406	0.1296
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.1034	1	1
Entamoeba histolytica	tubulin alpha chain, putative	0.0354	0.1745	0.4682
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Schistosoma mansoni	tubulin subunit beta	0.0469	0.3133	1
Brugia malayi	tubulin alpha chain - mouse	0.0354	0.1745	0.4682
Echinococcus multilocularis	tubulin subunit TubB	0.0354	0.1745	0.1289
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Trypanosoma brucei	alpha tubulin	0.0354	0.1745	0.4682
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.0354	0.1745	0.1289
Loa Loa (eye worm)	hypothetical protein	0.0244	0.0406	0.1296
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0354	0.1745	0.5571
Loa Loa (eye worm)	tubulin gamma chain	0.0254	0.0524	0.1672
Brugia malayi	Tubulin alpha chain	0.0354	0.1745	0.4682
Echinococcus granulosus	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Brugia malayi	Tubulin alpha-2 chain	0.0354	0.1745	0.4682
Loa Loa (eye worm)	BEN-1 protein	0.0469	0.3133	1
Plasmodium vivax	tubulin alpha chain, putative	0.0354	0.1745	0.4682
Plasmodium vivax	tubulin beta chain, putative	0.0469	0.3133	1
Echinococcus granulosus	beta tubulin	0.0469	0.3133	0.2753
Brugia malayi	tubulin alpha-2 chain	0.0354	0.1745	0.4682
Trichomonas vaginalis	tubulin gamma chain, putative	0.0254	0.0524	0.1672
Brugia malayi	beta-tubulin, identical	0.0469	0.3133	1
Giardia lamblia	Beta tubulin	0.0469	0.3133	1
Echinococcus multilocularis	tubulin alpha 3 chain	0.0354	0.1745	0.1289
Echinococcus multilocularis	beta tubulin	0.0469	0.3133	0.2753
Leishmania major	beta tubulin	0.0469	0.3133	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0469	0.3133	0.2753
Schistosoma mansoni	tubulin subunit beta	0.0469	0.3133	1
Plasmodium falciparum	alpha tubulin 2	0.0354	0.1745	0.4682
Echinococcus granulosus	tubulin alpha chain	0.0354	0.1745	0.1289
Echinococcus granulosus	tubulin alpha chain	0.0354	0.1745	0.1289
Entamoeba histolytica	tubulin family protein	0.0469	0.3133	1
Leishmania major	alpha tubulin	0.0354	0.1745	0.4682
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0469	0.3133	1
Echinococcus granulosus	tubulin alpha 1C chain	0.0354	0.1745	0.1289
Trypanosoma brucei	beta tubulin	0.0469	0.3133	1
Leishmania major	beta tubulin	0.0469	0.3133	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.6	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	ChEMBL.	23501112
IC50 (binding)	> 20 nM	Inhibition of Mitogen activated protein kinase kinase 4	ChEMBL.	15225717
IC50 (binding)	= 25 nM	Inhibitory activity against recombinant human I-kappa-B-kinase beta	ChEMBL.	15225717
IC50 (binding)	= 25 nM	Inhibition of I-kappa-B-kinase alpha	ChEMBL.	15225717
IC50 (binding)	= 25 nM	Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)	ChEMBL.	15225718
IC50 (binding)	= 25 nM	Inhibitory activity against recombinant human I-kappa-B-kinase beta	ChEMBL.	15225717
IC50 (binding)	= 25 nM	Inhibition of I-kappa-B-kinase alpha	ChEMBL.	15225717
IC50 (binding)	= 25 nM	Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)	ChEMBL.	15225718
IC50 (functional)	= 300 nM	TNFalpha-induced RANTES production in A549 cells using ELISA assay	ChEMBL.	15225718
IC50 (functional)	= 300 nM	TNFalpha-induced RANTES production in A549 cells using ELISA assay	ChEMBL.	15225717
IC50 (functional)	= 300 nM	TNFalpha-induced RANTES production in A549 cells using ELISA assay	ChEMBL.	15225718
IC50 (functional)	= 300 nM	TNFalpha-induced RANTES production in A549 cells using ELISA assay	ChEMBL.	15225717
IC50 (functional)	= 400 nM	Tested for LPS induced TNFalpha production in human PBMC cells	ChEMBL.	15225717
IC50 (functional)	= 400 nM	Tested for LPS induced TNFalpha production in human PBMC cells	ChEMBL.	15225717
IC50 (functional)	= 600 nM	Tested for anti-CD3/anti-CD28-induced IL-2 production in Jurkat T-cell	ChEMBL.	15225717
IC50 (binding)	= 0.15 uM	Inhibition of IKK2 using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay	ChEMBL.	21489792
IC50 (binding)	= 0.17 uM	Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay	ChEMBL.	22858099
IC50 (binding)	= 0.174 uM	Inhibition of IKK-beta by TR-FRET assay	ChEMBL.	20488717
IC50 (binding)	= 0.64 uM	Inhibition of IKKalpha	ChEMBL.	22858099
IC50 (binding)	= 1.8 uM	Inhibition of IKKbeta in mouse CIA model splenocytes assessed as inhibition of TNFalpha production after 72 hrs by ELISA	ChEMBL.	22858099
Inhibition (binding)		Inhibition of IKK-beta at 10 uM by TR-FRET assay	ChEMBL.	20488717
Inhibition (binding)		Inhibition of IKK2 at 10 uM using 5-FAM-GRHDSGLDSMK-NH2 as substrate by TR-FRET assay	ChEMBL.	21489792
Inhibition (binding)	= 73.9 %	Inhibition of IKKbeta in human HeLa cells assessed as inhibition of TPA-induced NFkappaB activation at 10 uM incubated for 1 hr prior to TPA-challenge measured after 8 hrs by luciferase reporter gene assay	ChEMBL.	22858099
Inhibition (binding)	= 88.7 %	Inhibition of IKKbeta using 5FAM-GRHDSGLDSMK-NH2 as substrate at 10 uM incubated for 10 mins prior to substrate addition by IMAP-TR-FRET assay	ChEMBL.	22858099

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	15225717

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: CHEMBL360077

Bibliographic References

6 literature references were 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 319224