TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 320.388 | Formula: C19H20N4O
H donors: 0 H acceptors: 2 LogP: 2.66 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)CN1Cc2cnnn2c2c(C1C)cccc2
InChi: 1S/C19H20N4O/c1-14-18-5-3-4-6-19(18)23-16(11-20-21-23)13-22(14)12-15-7-9-17(24-2)10-8-15/h3-11,14H,12-13H2,1-2H3
InChiKey: XLQBDOTUBYHNRZ-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Heterochromatin protein 1	0.0079	0.1911	0.1823
Echinococcus granulosus	BC026374 protein S09 family	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0048	0.0644	0.0543
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0069	0.1518	0.1426
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.038	0.1988
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0069	0.1518	0.1426
Brugia malayi	TAR-binding protein	0.0076	0.1798	0.1709
Echinococcus granulosus	para nitrobenzyl esterase	0.0048	0.0644	0.0543
Loa Loa (eye worm)	beta-lactamase	0.0041	0.038	0.0275
Echinococcus multilocularis	para nitrobenzyl esterase	0.0048	0.0644	0.0543
Onchocerca volvulus		0.0048	0.0644	0.9825
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0519	0.0416
Echinococcus granulosus	chromobox protein 1	0.0079	0.1911	0.1823
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0644	0.03
Echinococcus multilocularis	geminin	0.0205	0.6917	0.6883
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0069	0.1518	0.5
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0041	0.038	0.0275
Schistosoma mansoni	hypothetical protein	0.0041	0.0386	0.0282
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0048	0.0644	0.0543
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.1798	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.0275
Schistosoma mansoni	chromobox protein	0.0079	0.1911	0.1823
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1798	0.1709
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0048	0.0644	0.03
Onchocerca volvulus		0.0048	0.0644	0.9825
Onchocerca volvulus		0.0048	0.0644	0.9825
Echinococcus multilocularis	carboxylesterase 5A	0.0282	1	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.0282	1	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0069	0.1518	0.1426
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.1518	1
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0654	0.3419
Loa Loa (eye worm)	carboxylesterase	0.0282	1	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.1798	0.1709
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.0275
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1147	0.1051
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0135	0.0028
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.1798	0.1709
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0386	0.0282
Echinococcus granulosus	geminin	0.0205	0.6917	0.6883
Brugia malayi	jmjC domain containing protein	0.0092	0.2436	0.2354
Brugia malayi	Carboxylesterase family protein	0.0048	0.0644	0.0543
Onchocerca volvulus		0.0048	0.0644	0.9825
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0069	0.1518	1
Trichomonas vaginalis	chromobox protein, putative	0.0048	0.0654	0.3419
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.038	0.0275
Trichomonas vaginalis	chromobox protein, putative	0.0079	0.1911	1
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0519	0.2714
Mycobacterium ulcerans	carboxylesterase, LipT	0.0048	0.0644	1
Echinococcus multilocularis	chromobox protein 1	0.0079	0.1911	0.1823
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543
Trichomonas vaginalis	esterase, putative	0.0041	0.038	0.1988
Echinococcus granulosus	chromobox protein 1	0.0079	0.1911	0.1823
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0282	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.1798	0.1709
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0644	0.0543
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.1518	1
Brugia malayi	hypothetical protein	0.0048	0.0644	0.0543
Echinococcus granulosus	acetylcholinesterase	0.0282	1	1
Echinococcus granulosus	transcription factor Dp 1	0.004	0.0349	0.0245
Schistosoma mansoni	jumonji domain containing protein	0.0073	0.1677	0.1586
Toxoplasma gondii	ABC1 family protein	0.0041	0.038	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1798	0.1709
Schistosoma mansoni	acetylcholinesterase	0.0048	0.0644	0.0543
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1798	0.1709
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.038	0.1988
Brugia malayi	Carboxylesterase family protein	0.0048	0.0644	0.0543
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0041	0.038	0.0275
Mycobacterium leprae	Probable lipase LipE	0.0041	0.038	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.0275
Brugia malayi	Carboxylesterase family protein	0.0048	0.0644	0.0543
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0069	0.1518	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0262	0.9205	1
Brugia malayi	beta-lactamase	0.0041	0.038	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0386	0.0282
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0069	0.1518	0.1426
Echinococcus multilocularis	acetylcholinesterase	0.0282	1	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0041	0.038	0.0275
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1798	0.1709
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0048	0.0644	0.03
Onchocerca volvulus		0.0048	0.0644	0.9825
Brugia malayi	beta-lactamase family protein	0.0041	0.038	0.0275
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0644	0.0543
Brugia malayi	RNA binding protein	0.0076	0.1798	0.1709
Mycobacterium leprae	conserved hypothetical protein	0.0041	0.038	0.5
Echinococcus multilocularis	neuroligin	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0676	0.0575
Onchocerca volvulus		0.0041	0.038	0.4724
Plasmodium vivax	hypothetical protein, conserved	0.0041	0.038	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0092	0.2436	0.2354
Loa Loa (eye worm)	jmjC domain-containing protein	0.0058	0.1071	0.0974
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0282	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6917	0.6883
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0048	0.0654	1
Brugia malayi	beta-lactamase family protein	0.0041	0.038	0.0275
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543
Schistosoma mansoni	BC026374 protein (S09 family)	0.0048	0.0644	0.0543
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.1798	0.1709
Loa Loa (eye worm)	hypothetical protein	0.0041	0.038	0.0275
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0069	0.1518	0.1426
Loa Loa (eye worm)	carboxylesterase	0.0048	0.0644	0.0543
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.1798	0.1709
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0044	0.0519	0.7399
Echinococcus granulosus	acetylcholinesterase	0.0282	1	1
Loa Loa (eye worm)	heterochromatin protein 1	0.0079	0.1911	0.1823
Echinococcus multilocularis	chromobox protein 1	0.0079	0.1911	0.1823
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1147	0.1051
Trichomonas vaginalis	chromobox protein, putative	0.0079	0.1911	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0041	0.038	0.0275
Echinococcus multilocularis	transcription factor Dp 1	0.004	0.0349	0.0245
Schistosoma mansoni	gliotactin	0.0048	0.0644	0.0543
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0644	0.0543
Trichomonas vaginalis	conserved hypothetical protein	0.0044	0.0519	0.2714
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0282	1	1
Echinococcus granulosus	neuroligin	0.0048	0.0644	0.0543
Echinococcus multilocularis	jumonji domain containing protein	0.0039	0.0312	0.0207
Schistosoma mansoni	chromobox protein	0.0079	0.1911	0.1823
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.038	0.1988
Trichomonas vaginalis	D-aminoacylase, putative	0.0041	0.038	0.1988
Loa Loa (eye worm)	hypothetical protein	0.006	0.1147	0.1051
Echinococcus multilocularis	acetylcholinesterase	0.0282	1	1
Onchocerca volvulus		0.0041	0.038	0.4724
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0048	0.0644	0.3372
Trichomonas vaginalis	spcc417.12 protein, putative	0.0048	0.0644	0.3372
Onchocerca volvulus		0.0041	0.038	0.4724
Brugia malayi	Carboxylesterase family protein	0.0282	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0041	0.038	0.1988
Echinococcus granulosus	jumonji domain containing protein	0.0039	0.0312	0.0207
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1147	0.1051
Brugia malayi	chromobox protein homolog 3	0.0044	0.0519	0.0416
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0092	0.2436	0.2354
Echinococcus granulosus	tar DNA binding protein	0.0076	0.1798	0.1709
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0048	0.0644	0.0543
Echinococcus granulosus	carboxylesterase 5A	0.0282	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.6917	0.6883
Echinococcus granulosus	beta LACTamase domain containing family member	0.0041	0.038	0.0275
Brugia malayi	Carboxylesterase family protein	0.0048	0.0644	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0644	0.0543

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.1254 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	19.9526 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1878729

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 1550408