TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 417.46 | Formula: C23H23N5O3
H donors: 3 H acceptors: 4 LogP: 3.69 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1cc(C)c(c(c1)O)c1[nH]nc(c1)C(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1
InChi: 1S/C23H23N5O3/c1-13-10-14(2)20(19(29)11-13)17-12-18(26-25-17)22(30)24-21-15(3)27(4)28(23(21)31)16-8-6-5-7-9-16/h5-12,29H,1-4H3,(H,24,30)(H,25,26)
InChiKey: MRYGVIJIDYETIN-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
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	polymerase (DNA directed), eta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Leishmania mexicana	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Candida albicans	similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania infantum	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus multilocularis	dna polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
Cryptosporidium parvum	DinB/family X-type DNA polymerase	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma congolense	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Echinococcus granulosus	dna polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K03509 DNA polymerase eta subunit, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania major	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma cruzi	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma brucei	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania braziliensis	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma cruzi	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Toxoplasma gondii	ImpB/MucB/SamB family protein	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania major	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Brugia malayi	ImpB/MucB/SamB family protein	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma japonicum	ko:K03509 DNA polymerase eta subunit, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Schistosoma mansoni	DNA polymerase eta	Get druggable targets OG5_128521	All targets in OG5_128521
Candida albicans	similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania infantum	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Trypanosoma brucei gambiense	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania braziliensis	DNA polymerase eta, putative	Get druggable targets OG5_128521	All targets in OG5_128521
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128521	All targets in OG5_128521
Leishmania mexicana		Get druggable targets OG5_128521	All targets in OG5_128521
Neospora caninum	Pc21g17280 protein, related	Get druggable targets OG5_128521	All targets in OG5_128521

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
Brugia malayi	hypothetical protein	0.0066	0.0334	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0525	0.6651	0.6651
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0243	0.2765	0.2765
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0065	0.0309	0.0478
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0065	0.0309	0.0464
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0046	0.0054	0.0083
Toxoplasma gondii	LsmAD domain-containing protein	0.0103	0.0837	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0243	0.2765	0.428
Brugia malayi	isocitrate dehydrogenase	0.0065	0.0309	0.0309
Echinococcus granulosus	dna polymerase eta	0.0054	0.0162	0.0251
Schistosoma mansoni	DNA polymerase eta	0.0054	0.0162	0.0244
Trypanosoma cruzi	PAB1-binding protein , putative	0.0103	0.0837	1
Brugia malayi	RNA recognition motif domain containing protein	0.0511	0.6461	0.6461
Trypanosoma cruzi	PAB1-binding protein , putative	0.0103	0.0837	1
Brugia malayi	MH2 domain containing protein	0.0621	0.7978	0.7978
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0243	0.2765	0.428
Brugia malayi	Latrophilin receptor protein 2	0.0243	0.2765	0.2765
Leishmania major	hypothetical protein, conserved	0.0103	0.0837	1
Loa Loa (eye worm)	hypothetical protein	0.0103	0.0837	0.0837
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0309	0.0478
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0511	0.6461	0.6461
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0309	0.2167
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1642	0.1642
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0767	1	1
Loa Loa (eye worm)	TAR-binding protein	0.0511	0.6461	0.6461
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0243	0.2765	0.428
Brugia malayi	hypothetical protein	0.0161	0.1642	0.1642
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0309	0.2167
Schistosoma mansoni	tar DNA-binding protein	0.0511	0.6461	0.9714
Plasmodium falciparum	ataxin-2 like protein, putative	0.0103	0.0837	1
Brugia malayi	Isocitrate dehydrogenase	0.0065	0.0309	0.0309
Echinococcus granulosus	GPCR family 2	0.0243	0.2765	0.428
Echinococcus granulosus	tar DNA binding protein	0.0511	0.6461	1
Brugia malayi	RNA binding protein	0.0511	0.6461	0.6461
Brugia malayi	latrophilin 2 splice variant baaae	0.0525	0.6651	0.6651
Schistosoma mansoni	hypothetical protein	0.0243	0.2765	0.4157
Echinococcus multilocularis	tar DNA binding protein	0.0511	0.6461	1
Schistosoma mansoni	hypothetical protein	0.0243	0.2765	0.4157
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0243	0.2765	0.428
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0065	0.0309	0.2167
Loa Loa (eye worm)	MH2 domain-containing protein	0.0621	0.7978	0.7978
Brugia malayi	hypothetical protein	0.0103	0.0837	0.0837
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0046	0.0054	0.0083
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0309	0.0478
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0065	0.0309	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0511	0.6461	0.9714
Echinococcus multilocularis	isocitrate dehydrogenase	0.0065	0.0309	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0767	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0511	0.6461	0.9714
Schistosoma mansoni	tar DNA-binding protein	0.0511	0.6461	0.9714
Schistosoma mansoni	tar DNA-binding protein	0.0511	0.6461	0.9714
Plasmodium falciparum	ataxin-2 like protein, putative	0.0103	0.0837	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0054	0.0162	0.0162
Echinococcus multilocularis	dna polymerase eta	0.0054	0.0162	0.0251
Schistosoma mansoni	hypothetical protein	0.0046	0.0054	0.0081
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0767	1	1
Schistosoma mansoni	hypothetical protein	0.0525	0.6651	1
Onchocerca volvulus		0.0161	0.1642	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0065	0.0309	0.2167
Loa Loa (eye worm)	hypothetical protein	0.0054	0.0162	0.0162
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0065	0.0309	0.0478
Loa Loa (eye worm)	hypothetical protein	0.0243	0.2765	0.2765
Echinococcus multilocularis	GPCR, family 2	0.0243	0.2765	0.428
Loa Loa (eye worm)	RNA binding protein	0.0511	0.6461	0.6461
Loa Loa (eye worm)	transcription factor SMAD2	0.0621	0.7978	0.7978
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0243	0.2765	0.2765
Schistosoma mansoni	hypothetical protein	0.0243	0.2765	0.4157
Plasmodium vivax	ataxin-2 like protein, putative	0.0103	0.0837	1
Brugia malayi	TAR-binding protein	0.0511	0.6461	0.6461
Schistosoma mansoni	hypothetical protein	0.0243	0.2765	0.4157
Trypanosoma brucei	PAB1-binding protein , putative	0.0103	0.0837	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0065	0.0309	0.0309
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0065	0.0309	0.0478
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0065	0.0309	0.2167

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	13.1154 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1467483

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 1329648