TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 435.451 | Formula: C19H21N3O7S
H donors: 2 H acceptors: 5 LogP: 2.55 Rotable bonds: 14
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1ccccc1NC(=O)COC(=O)CSCC(=O)Nc1noc(c1)C
InChi: 1S/C19H21N3O7S/c1-3-27-19(26)13-6-4-5-7-14(13)20-16(23)9-28-18(25)11-30-10-17(24)21-15-8-12(2)29-22-15/h4-8H,3,9-11H2,1-2H3,(H,20,23)(H,21,22,24)
InChiKey: CPBHVELZJSKNRN-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	APEX nuclease (multifunctional DNA repair enzyme) 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma congolense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium berghei	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi	exonuclease III	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Toxoplasma gondii	exonuclease III APE	Get druggable targets OG5_126768	All targets in OG5_126768
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania infantum	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium parvum	conserved hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Trypanosoma brucei gambiense	apurinic/apyrimidinic endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Neospora caninum	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K10772 AP endonuclease 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	Get druggable targets OG5_126768	All targets in OG5_126768
Treponema pallidum	exodeoxyribonuclease (exoA)	Get druggable targets OG5_126768	All targets in OG5_126768
Theileria parva	hypothetical protein	Get druggable targets OG5_126768	All targets in OG5_126768
Entamoeba histolytica	exodeoxyribonuclease III, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	Get druggable targets OG5_126768	All targets in OG5_126768
Candida albicans	similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania mexicana	apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Trichomonas vaginalis	ap endonuclease, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Cryptosporidium hominis	dna-(apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania braziliensis	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	DNA-(apurinic or apyrimidinic site) lyase 2, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium yoelii	putative AP endonuclease-related	Get druggable targets OG5_126768	All targets in OG5_126768
Leishmania donovani	apurinic/apyrimidinic endonuclease-redox protein	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma japonicum	ko:K10771 AP endonuclease 1, putative	Get druggable targets OG5_126768	All targets in OG5_126768
Schistosoma mansoni	ap endonuclease	Get druggable targets OG5_126768	All targets in OG5_126768
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	Get druggable targets OG5_126768	All targets in OG5_126768
Plasmodium knowlesi	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	Get druggable targets OG5_126768	All targets in OG5_126768

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	cyclic nucleotide-binding protein-like protein	0.0042	0.0402	0.5
Onchocerca volvulus		0.0042	0.0402	0.5
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.032	0.9081	1
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0093	0.1979	0.1816
Treponema pallidum	cyclic nucleotide binding protein	0.0042	0.0402	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0042	0.0402	0.0443
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0042	0.0402	1
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0042	0.0402	0.0443
Giardia lamblia	CAMP-dependent protein kinase regulatory chain	0.0042	0.0402	0.5
Leishmania major	regulatory subunit of protein kinase a-like protein	0.0042	0.0402	0.5
Trypanosoma cruzi	Flagellar Member 6	0.0042	0.0402	0.5
Trypanosoma brucei	cyclic nucleotide-binding domain containing protein, putative	0.0042	0.0402	1
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0402	0.5
Echinococcus multilocularis	potassium:sodium hyperpolarization activated	0.0063	0.106	0.0758
Brugia malayi	Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog	0.0042	0.0402	0.0443
Echinococcus multilocularis	voltage gated potassium channel	0.0093	0.1979	0.1816
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0042	0.0402	0.5
Leishmania major	protein kinase, putative	0.0042	0.0402	0.5
Treponema pallidum	cyclic nucleotide binding protein	0.0042	0.0402	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0402	0.0402
Trypanosoma brucei	Flagellar Member 6	0.0042	0.0402	1
Leishmania major	protein kinase, putative	0.0042	0.0402	0.5
Trypanosoma cruzi	cAMP response protein 1	0.0042	0.0402	0.5
Brugia malayi	Egg laying defective protein 4	0.0042	0.0402	0.0443
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0042	0.0402	0.5
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0402	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0402	0.5
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0042	0.0402	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0063	0.106	0.106
Mycobacterium tuberculosis	Probable conserved transmembrane transport protein	0.0042	0.0402	0.5
Leishmania major	protein kinase A regulatory subunit, putative	0.0042	0.0402	0.5
Toxoplasma gondii	protein kinase G AGC kinase family member PKG	0.0042	0.0402	0.5
Schistosoma mansoni	60S ribosomal protein L21	0.005	0.0658	0.0658
Mycobacterium ulcerans	transmembrane transport protein	0.0042	0.0402	0.5
Plasmodium falciparum	cAMP-dependent protein kinase regulatory subunit	0.0042	0.0402	0.5
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0042	0.0402	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.032	0.9081	1
Loa Loa (eye worm)	hypothetical protein	0.0278	0.7761	0.8478
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.106	0.1258
Mycobacterium leprae	Conserved hypothetical protein	0.0042	0.0402	1
Leishmania major	hypothetical protein, conserved	0.0042	0.0402	0.5
Mycobacterium tuberculosis	Probable glutamine-transport ATP-binding protein ABC transporter GlnQ	0.0042	0.0402	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0063	0.106	0.0758
Schistosoma mansoni	voltage-gated potassium channel	0.0093	0.1979	0.1979
Trypanosoma brucei	protein kinase A regulatory subunit	0.0042	0.0402	1
Treponema pallidum	catabolite gene activator (Crp)	0.0042	0.0402	0.5
Echinococcus granulosus	patatin phospholipase domain containing protein	0.0042	0.0402	0.0443
Echinococcus granulosus	cGMP dependent protein kinase 1	0.0042	0.0402	0.0443
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0402	0.0402
Mycobacterium ulcerans	transcriptional regulatory protein	0.0042	0.0402	0.5
Loa Loa (eye worm)	cyclic-nucleotide gated cation channel	0.0063	0.106	0.0758
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0063	0.106	0.1167
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0093	0.1979	0.2179
Plasmodium falciparum	cGMP-dependent protein kinase	0.0042	0.0402	0.5
Trichomonas vaginalis	cAMP-dependent protein kinase regulatory subunit, putative	0.0042	0.0402	0.0477
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0402	0.0477
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0063	0.106	0.106
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0093	0.1979	0.2179
Schistosoma mansoni	similar to Protein C20orf152 homolog	0.0042	0.0402	0.0402
Brugia malayi	N-terminal motif family protein	0.0042	0.0402	0.0443
Trypanosoma cruzi	cAMP binding protein, putative	0.0042	0.0402	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0063	0.106	0.1258
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0063	0.106	0.0758
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0042	0.0402	0.0402
Echinococcus multilocularis	cyclic nucleotide gated cation channel alpha 3	0.0063	0.106	0.0758
Trypanosoma brucei	cAMP binding protein, putative	0.0042	0.0402	1
Leishmania major	hypothetical protein, conserved	0.0042	0.0402	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.0402	0.0477
Onchocerca volvulus		0.0042	0.0402	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0042	0.0402	0.0477
Treponema pallidum	catabolite gene activator	0.0042	0.0402	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0042	0.0402	0.0402
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0042	0.0402	0.0402
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0063	0.106	0.106
Schistosoma mansoni	voltage-gated potassium channel	0.005	0.0658	0.0658
Echinococcus multilocularis	hyperpolarization activated cyclic	0.0063	0.106	0.0758
Plasmodium vivax	rap guanine nucleotide exchange factor, putative	0.0042	0.0402	0.5
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0042	0.0402	0.0402
Schistosoma mansoni	camp-dependent protein kinase type II regulatory subunit	0.0042	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0063	0.106	0.0758
Brugia malayi	Cyclic-nucleotide gated cation channel	0.0063	0.106	0.1167
Brugia malayi	Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative	0.0042	0.0402	0.0443
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.032	0.9081	1
Schistosoma mansoni	camp-dependent protein kinase type II-alpha regulatory subunit	0.0042	0.0402	0.0402
Schistosoma mansoni	cyclic nucleotide-gated ion channel	0.0042	0.0402	0.0402
Schistosoma mansoni	camp-dependent protein kinase type I-beta regulatory subunit	0.0042	0.0402	0.0402
Schistosoma mansoni	camp-dependent protein kinase regulatory chain	0.0042	0.0402	0.0402
Echinococcus granulosus	cAMP dependent protein kinase type I beta	0.0042	0.0402	0.0443
Schistosoma mansoni	neuropathy target esterase/swiss cheese-related protein	0.0042	0.0402	0.0402
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0402	0.5
Mycobacterium ulcerans	regulatory protein	0.0042	0.0402	0.5
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0042	0.0402	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0299	0.8423	1
Trypanosoma cruzi	protein kinase A regulatory subunit	0.0042	0.0402	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0093	0.1979	0.1979
Loa Loa (eye worm)	hypothetical protein	0.0093	0.1979	0.1816
Echinococcus multilocularis	cyclic nucleotide gated cation channel	0.0063	0.106	0.0758
Leishmania major	hypothetical protein, conserved	0.0042	0.0402	0.5
Schistosoma mansoni	camp-dependent rap1 guanine-nucleotide exchange factor	0.0042	0.0402	0.0402
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0063	0.106	0.106
Echinococcus granulosus	cyclic nucleotide gated cation channel	0.0063	0.106	0.1167
Echinococcus granulosus	hyperpolarization activated cyclic	0.0063	0.106	0.1167
Mycobacterium tuberculosis	Probable transcriptional regulatory protein Cmr	0.0042	0.0402	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0042	0.0402	0.0402
Trypanosoma brucei	cAMP response protein 1, putative	0.0042	0.0402	1
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0042	0.0402	0.5
Brugia malayi	cAMP-dependent protein kinase regulatory chain, putative	0.0042	0.0402	0.0443
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0042	0.0402	0.5
Echinococcus granulosus	potassium:sodium hyperpolarization activated	0.0063	0.106	0.1167
Trypanosoma cruzi	regulatory subunit of protein kinase a-like protein, putative	0.0042	0.0402	0.5
Trypanosoma cruzi	cyclic nucleotide-binding domain containing protein, putative	0.0042	0.0402	0.5
Echinococcus granulosus	cAMP dependent protein kinase regulatory	0.0042	0.0402	0.0443
Mycobacterium ulcerans	hypothetical protein	0.0042	0.0402	0.5
Toxoplasma gondii	cAMP-dependent protein kinase regulatory subunit	0.0042	0.0402	0.5
Leishmania major	hypothetical protein, unknown function	0.0042	0.0402	0.5
Schistosoma mansoni	hypothetical protein	0.0042	0.0402	0.0402
Echinococcus granulosus	hyperpolarization activated cyclic	0.0063	0.106	0.1167
Echinococcus granulosus	cGMP dependent protein kinase	0.0042	0.0402	0.0443
Toxoplasma gondii	cyclic nucleotide-binding domain-containing protein	0.0042	0.0402	0.5
Echinococcus granulosus	voltage gated potassium channel	0.0093	0.1979	0.2179
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0299	0.8423	1
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0063	0.106	0.106
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0063	0.106	0.106
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.032	0.9081	1
Plasmodium vivax	CAMP-dependent protein kinase regulatory subunit, putative	0.0042	0.0402	0.5
Chlamydia trachomatis	cAMP-dependent protein kinase regulatory subunit	0.0042	0.0402	0.5
Trichomonas vaginalis	cAMP-dependent protein kinase type I-beta regulatory subunit, putative	0.0042	0.0402	0.0477
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0042	0.0402	0.5
Trypanosoma cruzi	cAMP response protein 1, putative	0.0042	0.0402	0.5
Mycobacterium tuberculosis	Conserved protein	0.0042	0.0402	0.5
Echinococcus granulosus	cyclic nucleotide gated cation channel alpha 3	0.0063	0.106	0.1167
Echinococcus granulosus	cAMP dependent protein kinase type II regulatory	0.0042	0.0402	0.0443

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.0119 uM	PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10.4179 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)	44.6684 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1521450

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 1399441