TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 392.451 | Formula: C22H24N4O3
H donors: 1 H acceptors: 2 LogP: 4.52 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCCNc1nn(c2c1ccc(c2)Oc1ccnc2c1cc(OC)c(c2)OC)C
InChi: 1S/C22H24N4O3/c1-5-9-24-22-15-7-6-14(11-18(15)26(2)25-22)29-19-8-10-23-17-13-21(28-4)20(27-3)12-16(17)19/h6-8,10-13H,5,9H2,1-4H3,(H,24,25)
InChiKey: MMLCFXQGQIBEIM-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	kinase insert domain receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_130320	All targets in OG5_130320
Onchocerca volvulus	Tyrosine kinase homolog	Get druggable targets OG5_130320	All targets in OG5_130320
Brugia malayi	Immunoglobulin I-set domain containing protein	Get druggable targets OG5_130320	All targets in OG5_130320
Loa Loa (eye worm)	TK/KIN16 protein kinase	Get druggable targets OG5_130320	All targets in OG5_130320

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
Loa Loa (eye worm)	hypothetical protein	0.0011	0.027	0.027
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0183	0.6565	0.6565
Chlamydia trachomatis	DNA ligase	0.001	0.0214	0.5
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.001	0.0214	0.0214
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0015	0.0404	0.0404
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0011	0.027	0.0174
Loa Loa (eye worm)	hypothetical protein	0.0011	0.027	0.027
Echinococcus granulosus	hemicentin 1	0.0007	0.0097	0.0097
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0404	0.0404
Brugia malayi	DKFZp564C0469 protein	0.001	0.0214	0.0214
Echinococcus granulosus	Immunoglobulin	0.0011	0.027	0.027
Echinococcus multilocularis	replication factor c subunit 1	0.001	0.0214	0.0214
Echinococcus granulosus	roundabout 2	0.0007	0.0097	0.0097
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0007	0.0097	0.0097
Onchocerca volvulus	Ribokinase homolog	0.0031	0.1013	0.1047
Onchocerca volvulus	Putative pyridoxal kinase	0.0031	0.1013	0.1047
Onchocerca volvulus		0.0031	0.1013	0.1047
Echinococcus granulosus	contactin	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0011	0.027	0.027
Trypanosoma brucei	adenosine kinase, putative	0.0276	1	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Echinococcus granulosus	neuroglian	0.0007	0.0097	0.0097
Brugia malayi	Fibronectin type III domain containing protein	0.0011	0.027	0.027
Trypanosoma cruzi	adenosine kinase, putative	0.0031	0.1013	0.0816
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.001	0.0214	0.0214
Trypanosoma brucei	ribokinase, putative	0.0031	0.1013	0.0816
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Echinococcus granulosus	neuroglian	0.0014	0.0375	0.0375
Brugia malayi	hypothetical protein	0.001	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Echinococcus multilocularis	neuroglian	0.0014	0.0375	0.0375
Echinococcus multilocularis	pseudouridine metabolizing bifunctional protein	0.0031	0.1013	0.1013
Loa Loa (eye worm)	hypothetical protein	0.001	0.0214	0.0214
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Brugia malayi	hypothetical protein	0.001	0.0214	0.0214
Entamoeba histolytica	Hypothetical protein T24C12.3, putative	0.0031	0.1013	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Plasmodium vivax	replication factor C subunit 1, putative	0.001	0.0214	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0007	0.0097	0.0097
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Echinococcus granulosus	replication factor c subunit 1	0.001	0.0214	0.0214
Mycobacterium tuberculosis	Ribokinase RbsK	0.0031	0.1013	0.5
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0011	0.027	0.0174
Loa Loa (eye worm)	hypothetical protein	0.001	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.0276	1	1
Trichomonas vaginalis	ribokinase, putative	0.0031	0.1013	1
Schistosoma mansoni	chromosome transmission fidelity factor	0.001	0.0214	0.0118
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Mycobacterium ulcerans	carbohydrate kinase CbhK	0.0031	0.1013	1
Brugia malayi	ATP dependent DNA ligase C terminal region family protein	0.001	0.0214	0.0214
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0007	0.0097	0.0097
Echinococcus multilocularis	neurotracting:lsamp:neurotrimin:obcam	0.0007	0.0097	0.0097
Schistosoma mansoni	DNA ligase IV	0.001	0.0214	0.0118
Echinococcus multilocularis	lachesin	0.0007	0.0097	0.0097
Echinococcus granulosus	adenosine kinase	0.0276	1	1
Onchocerca volvulus		0.0245	0.8844	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0011	0.027	0.027
Trichomonas vaginalis	ribokinase, putative	0.0031	0.1013	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1013	0.1013
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Echinococcus multilocularis	roundabout 2	0.0007	0.0097	0.0097
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Trypanosoma brucei	ribokinase, putative	0.0031	0.1013	0.0816
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0007	0.0097	0.0097
Echinococcus granulosus	lachesin	0.0007	0.0097	0.0097
Echinococcus granulosus	roundabout 2	0.0018	0.051	0.051
Loa Loa (eye worm)	hypothetical protein	0.0011	0.027	0.027
Echinococcus granulosus	nibrin	0.001	0.0214	0.0214
Echinococcus multilocularis	roundabout 2	0.0018	0.051	0.051
Onchocerca volvulus		0.001	0.0214	0.0133
Trypanosoma cruzi	adenosine kinase, putative	0.0276	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0007	0.0097	0.0097
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0007	0.0097	0.0097
Leishmania major	adenosine kinase, putative	0.0276	1	1
Entamoeba histolytica	kinase, PfkB family	0.0031	0.1013	1
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1013	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0018	0.051	0.051
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0007	0.0097	0.0097
Plasmodium falciparum	replication factor C subunit 1, putative	0.001	0.0214	0.5
Brugia malayi	hypothetical protein	0.0011	0.027	0.027
Mycobacterium ulcerans	fructokinase, PfkB	0.0031	0.1013	1
Echinococcus multilocularis	tyrosine protein kinase otk	0.0007	0.0097	0.0097
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0183	0.6565	0.6565
Mycobacterium tuberculosis	6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase)	0.0031	0.1013	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0214	0.0214
Trichomonas vaginalis	conserved hypothetical protein	0.0031	0.1013	1
Toxoplasma gondii	kinase, pfkB family protein	0.0031	0.1013	0.0816
Onchocerca volvulus		0.0167	0.598	0.6726
Echinococcus multilocularis	peroxidasin	0.0007	0.0097	0.0097
Echinococcus multilocularis	hemicentin 1	0.0007	0.0097	0.0097
Schistosoma mansoni	topbp1	0.001	0.0214	0.0118
Entamoeba histolytica	ribokinase, putative	0.0031	0.1013	1
Schistosoma mansoni	adenosine kinase	0.0276	1	1
Brugia malayi	Peroxidasin	0.0007	0.0097	0.0097
Trypanosoma cruzi	adenosine kinase, putative	0.0276	1	1
Echinococcus granulosus	pseudouridine metabolizing bifunctional protein	0.0031	0.1013	0.1013
Schistosoma mansoni	ribokinase	0.0031	0.1013	0.0925
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Trypanosoma cruzi	ribokinase, putative	0.0031	0.1013	0.0816
Echinococcus granulosus	peroxidasin	0.0007	0.0097	0.0097
Echinococcus multilocularis	basement membrane specific heparan sulfate	0.0011	0.027	0.027
Loa Loa (eye worm)	hypothetical protein	0.0011	0.027	0.027
Toxoplasma gondii	kinase, pfkB family protein	0.0276	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.027	0.027
Onchocerca volvulus	Tyrosine kinase homolog	0.0171	0.6123	0.6889
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0007	0.0097	0.0097
Brugia malayi	topoisomerase	0.001	0.0214	0.0214
Giardia lamblia	Ribokinase	0.0031	0.1013	1
Echinococcus granulosus	ribokinase	0.0031	0.1013	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Echinococcus multilocularis	nibrin	0.001	0.0214	0.0214
Loa Loa (eye worm)	hypothetical protein	0.001	0.0214	0.0214
Echinococcus granulosus	defective proboscis extension response	0.0011	0.027	0.027
Echinococcus multilocularis	roundabout 2	0.0007	0.0097	0.0097
Trichomonas vaginalis	ribokinase, putative	0.0031	0.1013	1
Trypanosoma brucei	adenosine kinase, putative	0.0276	1	1
Echinococcus multilocularis	hemicentin 1	0.0007	0.0097	0.0097
Schistosoma mansoni	cell adhesion molecule	0.0015	0.0404	0.031
Schistosoma mansoni	tyrosine kinase	0.0008	0.0135	0.0038
Schistosoma mansoni	topbp1	0.001	0.0214	0.0118
Brugia malayi	Prion-like-	0.0007	0.0097	0.0097
Mycobacterium tuberculosis	Adenosine kinase	0.0031	0.1013	0.5
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0007	0.0097	0.0097
Schistosoma mansoni	vesicular amine transporter	0.0011	0.027	0.0174
Echinococcus multilocularis	Immunoglobulin	0.0011	0.027	0.027
Treponema pallidum	DNA ligase (lig)	0.001	0.0214	0.5
Trypanosoma cruzi	adenosine kinase, putative	0.0031	0.1013	0.0816
Echinococcus granulosus	twitchin	0.0014	0.0375	0.0375
Echinococcus multilocularis	neuroglian	0.0007	0.0097	0.0097
Brugia malayi	Pax transcription activation domain interacting protein	0.001	0.0214	0.0214
Brugia malayi	Ribokinase	0.0031	0.1013	0.1013
Echinococcus granulosus	roundabout 2	0.0007	0.0097	0.0097
Echinococcus granulosus	tyrosine protein kinase otk	0.0007	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0007	0.0097	0.0097
Mycobacterium leprae	Probable adenosine kinase adk	0.0031	0.1013	1
Echinococcus multilocularis	adenosine kinase	0.0276	1	1
Schistosoma mansoni	nephrin	0.0014	0.0375	0.0281
Echinococcus multilocularis	Immunoglobulin	0.0011	0.027	0.027
Entamoeba histolytica	fructokinase, putative	0.0031	0.1013	1
Schistosoma mansoni	adenosine kinase	0.0276	1	1
Echinococcus multilocularis	ribokinase	0.0031	0.1013	0.1013
Brugia malayi	hypothetical protein	0.0031	0.1013	0.1013
Entamoeba histolytica	tagatose-6-phosphate kinase, putative	0.0031	0.1013	1
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.001	0.0214	0.5
Loa Loa (eye worm)	hypothetical protein	0.0018	0.051	0.051

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 1 uM	Inhibition of bFGF-stimulated HUVEC cell proliferation treated before 2 hrs of bFGF challenge assessed after 72 hrs	ChEMBL.	18682324
IC50 (binding)	= 1.11 uM	Inhibition of recombinant KDR by HTRF assay	ChEMBL.	18682324

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	18682324

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: CHEMBL452828

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 956907