TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 461.47 | Formula: C24H23N5O5
H donors: 2 H acceptors: 6 LogP: 2.85 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)Cn1cnc2c1ncnc2OCc1ccccc1
InChi: 1S/C24H23N5O5/c1-33-24(32)19(11-16-7-9-18(30)10-8-16)28-20(31)12-29-15-27-21-22(29)25-14-26-23(21)34-13-17-5-3-2-4-6-17/h2-10,14-15,19,30H,11-13H2,1H3,(H,28,31)/t19-/m0/s1
InChiKey: QSPYYJJZTCVBSW-IBGZPJMESA-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
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.3093	0.3093
Toxoplasma gondii	BRCA1 C Terminus (BRCT) domain-containing protein	0.0007	0	0.5
Echinococcus multilocularis	dna polymerase eta	0.0022	1	1
Leishmania major	DNA polymerase kappa, putative	0.0022	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.3093	0.3093
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	1	1
Schistosoma mansoni	DNA polymerase eta	0.0022	1	1
Giardia lamblia	DINP protein human, muc B family	0.0022	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.3093	0.3093
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.3093	0.3093
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.3093	0.3093
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	1	1
Echinococcus granulosus	dna polymerase eta	0.0022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	1	1
Trypanosoma brucei	unspecified product	0.0015	0.55	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.55	0.55
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3093	0.3093
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	1	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.3093	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.3093	0.3093
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.3093	0.3093
Echinococcus multilocularis	dna polymerase kappa	0.0022	1	1
Plasmodium falciparum	DNA repair protein REV1, putative	0.0007	0	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.55	0.55
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	1	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.3093	0.3093
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0007	0	0.5
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	1	1
Brugia malayi	nuclear hormone receptor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.3093	0.3093
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0007	0	0.5
Echinococcus granulosus	dna polymerase kappa	0.0022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.3093	0.3093
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.3093	0.3093
Onchocerca volvulus		0.0012	0.3093	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	1	1
Loa Loa (eye worm)	hypothetical protein	0.0022	1	1
Schistosoma mansoni	coup transcription factor	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.3093	0.3093
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.3093	0.3093
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.3093	0.3093
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.3093	0.3093
Trypanosoma brucei	unspecified product	0.0015	0.55	0.55
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.3093	0.3093
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	1	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.3093	0.5
Brugia malayi	ecdysteroid receptor	0.0012	0.3093	0.3093
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Brugia malayi	steroid hormone receptor	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.3093	0.3093
Loa Loa (eye worm)	hypothetical protein	0.0012	0.3093	0.3093
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	1	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	1	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.3093	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.3093	0.3093
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3093	0.3093
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.3093	0.3093
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.3093	0.3093
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	1	1
Brugia malayi	nuclear receptor NHR-88	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.55	0.55
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.3093	0.3093
Trypanosoma brucei	unspecified product	0.0022	1	1
Leishmania major	DNA polymerase eta, putative	0.0022	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.3093	0.3093
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0022	1	1
Plasmodium vivax	DNA repair protein REV1, putative	0.0007	0	0.5
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.3093	0.3093
Mycobacterium ulcerans	DNA polymerase IV	0.0022	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.3093	0.3093
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	1	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	1	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.3093	0.3093

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	32.6427 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

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: CHEMBL1733481

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1544897