TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 366.367 | Formula: C20H18N2O5
H donors: 1 H acceptors: 3 LogP: 2.97 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)c1cn(oc1=O)CNC(=O)C
InChi: 1S/C20H18N2O5/c1-13(23)21-12-22-11-18(20(25)27-22)16-7-3-14(4-8-16)15-5-9-17(10-6-15)19(24)26-2/h3-11H,12H2,1-2H3,(H,21,23)
InChiKey: AHAQLAMEKJXGOL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.2228	0.6052	1
Plasmodium falciparum	chromodomain-helicase-DNA-binding protein 1 homolog, putative	0.0011	0.00000087142	0.000000000016041
Plasmodium vivax	GMP synthetase, putative	0.0032	0.0057	0.0095
Schistosoma mansoni	blooms syndrome DNA helicase	0.0016	0.0015	0.0015
Giardia lamblia	NH3-dependent NAD+ synthetase	0.008	0.0189	0.5
Schistosoma mansoni	chromobox protein	0.0068	0.0156	0.0156
Onchocerca volvulus	Netrin receptor homolog	0.0014	0.0008	0.0057
Brugia malayi	CHD4 protein	0.0011	0.00000087142	0.0000000000097082
Mycobacterium ulcerans	short chain dehydrogenase	0.0014	0.0009	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0074	0.0074
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.013	0.013
Brugia malayi	Protein kinase domain containing protein	0.0014	0.0008	0.0008
Brugia malayi	thymidylate synthase	0.0526	0.1406	0.1406
Onchocerca volvulus		0.0526	0.1406	1
Echinococcus granulosus	dihydrofolate reductase	0.3674	1	1
Trypanosoma brucei	NAD+ synthase, putative	0.008	0.0189	0.0312
Onchocerca volvulus		0.004	0.008	0.0568
Mycobacterium leprae	PROBABLE GLUTAMINE-DEPENDENT NAD(+) SYNTHETASE NADE (NAD(+) SYNTHASE [GLUTAMINE-HYDROLYSING])	0.008	0.0189	0.0166
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0014	0.0008	0.0008
Brugia malayi	Uncoordinated protein 44	0.0014	0.0008	0.0008
Loa Loa (eye worm)	dihydrofolate reductase	0.3674	1	1
Plasmodium falciparum	apurinic/apyrimidinic endonuclease Apn1, putative	0.0075	0.0174	0.0288
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.2228	0.6052	1
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.0018	0.002	0.0032
Brugia malayi	Death domain containing protein	0.0014	0.0008	0.0008
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0526	0.1406	0.1398
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0043	0.0666
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0059	0.013	0.0214
Echinococcus multilocularis	GMP synthase (glutamine hydrolyzing)	0.0032	0.0057	0.0057
Echinococcus granulosus	Chromobox protein 3	0.0011	0.00000087698	0.0000000055702
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.0156	0.2386
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.3674	1	1
Schistosoma mansoni	hypothetical protein	0.0166	0.0422	0.0422
Brugia malayi	DNA-(Apurinic or apyrimidinic site) lyase	0.0075	0.0174	0.0174
Echinococcus granulosus	chromobox protein 1	0.0068	0.0156	0.0156
Brugia malayi	hypothetical protein	0.025	0.0653	0.0653
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0526	0.1406	0.1385
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0014	0.0008	0.0008
Trypanosoma cruzi	NAD+ synthase, putative	0.008	0.0189	0.0312
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0049	0.0081
Leishmania major	oxidoreductase-like protein	0.0014	0.0009	0.0015
Plasmodium vivax	glutamine-dependent NAD(+) synthetase, putative	0.008	0.0189	0.0312
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.008	0.0189	0.0189
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0074	0.1133
Schistosoma mansoni	dihydrofolate reductase	0.3674	1	1
Echinococcus multilocularis	Ankyrin	0.0014	0.0008	0.0008
Schistosoma mansoni	ankyrin 23/unc44	0.0014	0.0008	0.0008
Loa Loa (eye worm)	RecQ helicase	0.0021	0.0027	0.0027
Onchocerca volvulus		0.0232	0.0603	0.429
Echinococcus multilocularis	netrin receptor unc 5	0.0014	0.0008	0.0008
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0011	0.00000087142	0.0000000000097082
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0011	0.00000087142	0.0000000000097082
Schistosoma mansoni	GMP synthetase	0.0032	0.0057	0.0057
Mycobacterium ulcerans	NAD synthetase	0.008	0.0189	0.0187
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0072	0.0166	0.0166
Plasmodium falciparum	GMP synthase [glutamine-hydrolyzing]	0.0032	0.0057	0.0095
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0059	0.013	0.0121
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0061	0.0135	0.0135
Schistosoma mansoni	chromobox protein	0.0068	0.0156	0.0156
Treponema pallidum	NAD synthetase	0.008	0.0189	0.5
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.2228	0.6052	1
Entamoeba histolytica	NAD synthetase, putative	0.008	0.0189	1
Chlamydia trachomatis	dihydrofolate reductase	0.3674	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.004	0.008	0.008
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0074	0.0526
Leishmania major	pteridine reductase 1	0.0197	0.0506	0.0836
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0014	0.0009	0.0007
Trichomonas vaginalis	DNA helicase recq, putative	0.0021	0.0027	0.0407
Echinococcus granulosus	geminin	0.0166	0.0422	0.0422
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.013	0.0127
Leishmania major	NAD synthase, putative	0.008	0.0189	0.0312
Plasmodium vivax	apurinic/apyrimidinic endonuclease Apn1, putative	0.0075	0.0174	0.0288
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0002	0.0002
Schistosoma mansoni	netrin receptor unc5	0.0014	0.0008	0.0008
Schistosoma mansoni	glutamine-dependent NAD(+) synthetase	0.0048	0.0101	0.0101
Trypanosoma brucei	GMP synthase [glutamine-hydrolysing]	0.0032	0.0057	0.0095
Echinococcus granulosus	netrin receptor unc 5	0.0014	0.0008	0.0008
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0014	0.0009	0.0007
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0059	0.013	0.013
Echinococcus granulosus	GMP synthase glutamine hydrolyzing	0.0032	0.0057	0.0057
Echinococcus multilocularis	bloom syndrome protein	0.0021	0.0027	0.0027
Brugia malayi	SET domain containing protein	0.0012	0.0003	0.0003
Toxoplasma gondii	bifunctional GMP synthase/glutamine amidotransferase protein	0.0032	0.0057	0.0095
Mycobacterium ulcerans	endonuclease IV	0.0075	0.0174	0.0172
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0082	0.1254
Trypanosoma brucei	cytochrome P450, putative	0.0012	0.0002	0.0004
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0014	0.0008	0.0008
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.0049	0.0049
Mycobacterium ulcerans	3-alpha-hydroxysteroid dehydrogenase	0.0014	0.0009	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0057	0.0057
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0074	0.1133
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0049	0.0049
Brugia malayi	follicle stimulating hormone receptor	0.0231	0.0601	0.0601
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0014	0.0008	0.0008
Plasmodium vivax	ADP-dependent DNA helicase RecQ, putative	0.0014	0.0008	0.0013
Echinococcus multilocularis	Chromo domain	0.0011	0.00000087142	0.0000000000097082
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0011	0.00000087142	0.0000000000097082
Mycobacterium ulcerans	GMP synthase	0.0032	0.0057	0.0055
Echinococcus granulosus	death domain containing protein	0.0014	0.0008	0.0008
Echinococcus multilocularis	Chromobox protein 3	0.0011	0.00000087698	0.0000000055702
Echinococcus granulosus	chromobox protein 1	0.0068	0.0156	0.0156
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.025	0.0653	0.1078
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.2228	0.6052	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Echinococcus granulosus	thymidylate synthase	0.0526	0.1406	0.1406
Loa Loa (eye worm)	CHromoDomain protein family member	0.0011	0.00000087142	0.0000000000097082
Trichomonas vaginalis	conserved hypothetical protein	0.025	0.0653	1
Brugia malayi	Heterochromatin protein 1	0.0068	0.0156	0.0156
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.0082	0.1254
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.3674	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.00000087142	0.0000000000097082
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0014	0.0009	0.0015
Plasmodium falciparum	glutamine-dependent NAD(+) synthetase, putative	0.008	0.0189	0.0312
Mycobacterium tuberculosis	Glutamine-dependent NAD(+) synthetase NadE (NAD(+) synthase [glutamine-hydrolysing])	0.008	0.0189	0.018
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.2228	0.6052	1
Trypanosoma brucei	oxidoreductase-like protein	0.0014	0.0009	0.0015
Plasmodium vivax	hypothetical protein, conserved	0.0011	0.00000087142	0.000000000016041
Brugia malayi	Associated with TFs and helicases family protein	0.0011	0.00000087142	0.0000000000097082
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0014	0.0008	0.0013
Mycobacterium ulcerans	thymidylate synthase	0.0526	0.1406	0.1403
Loa Loa (eye worm)	CYP4Cod1	0.0012	0.0002	0.0002
Trypanosoma cruzi	cytochrome P450, putative	0.0012	0.0002	0.0004
Brugia malayi	Type III restriction enzyme, res subunit family protein	0.0011	0.00000087142	0.0000000000097082
Trichomonas vaginalis	nh(3)-dependent NAD(+) synthetase, putative	0.008	0.0189	0.2897
Trichomonas vaginalis	chromobox protein, putative	0.0068	0.0156	0.2386
Toxoplasma gondii	2,4-dienoyl CoA reductase 2, peroxisomal family protein	0.0014	0.0009	0.0015
Trypanosoma cruzi	cytochrome P450, putative	0.0012	0.0002	0.0004
Leishmania major	cytochrome p450-like protein	0.0012	0.0002	0.0004
Echinococcus multilocularis	chromobox protein 1	0.0068	0.0156	0.0156
Echinococcus multilocularis	dihydrofolate reductase	0.3674	1	1
Mycobacterium ulcerans	hypothetical protein	0.002	0.0023	0.0021
Brugia malayi	Cytochrome P450 family protein	0.0012	0.0002	0.0002
Leishmania major	GMP synthase, putative,glutamine amidotransferase, putative	0.0032	0.0057	0.0095
Brugia malayi	chromobox protein homolog 3	0.0038	0.0074	0.0074
Mycobacterium tuberculosis	Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase)	0.0075	0.0174	0.0165
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0059	0.013	0.013
Echinococcus multilocularis	thymidylate synthase	0.0526	0.1406	0.1406
Trypanosoma brucei	pteridine reductase 1	0.019	0.0489	0.0808
Brugia malayi	Dihydrofolate reductase	0.3674	1	1
Brugia malayi	Pre-SET motif family protein	0.0204	0.0526	0.0526
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.2228	0.6052	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0008	0.0008
Toxoplasma gondii	glutamine-dependent NAD(+) synthetase protein, putative	0.008	0.0189	0.0312
Trichomonas vaginalis	DNA helicase recq1, putative	0.0021	0.0027	0.0407
Echinococcus granulosus	Chromo domain	0.0011	0.00000087142	0.0000000000097082
Brugia malayi	Pre-SET motif family protein	0.0029	0.0049	0.0049
Trichomonas vaginalis	set domain proteins, putative	0.0232	0.0603	0.9234
Mycobacterium ulcerans	sugar phosphate isomerases/epimerases	0.002	0.0023	0.0021
Trichomonas vaginalis	conserved hypothetical protein	0.0027	0.0043	0.0666
Onchocerca volvulus		0.0014	0.0009	0.0064
Loa Loa (eye worm)	hypothetical protein	0.002	0.0023	0.0023
Echinococcus granulosus	bloom syndrome protein	0.0021	0.0027	0.0027
Mycobacterium leprae	PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE)	0.0075	0.0174	0.0151
Toxoplasma gondii	endonuclease IV APN	0.0075	0.0174	0.0288
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0059	0.013	0.0127
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.013	0.013
Toxoplasma gondii	chromodomain helicase DNA binding protein CHD1/SWI2/SNF2	0.0011	0.00000087142	0.000000000016041
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0002	0.0002
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.0014	0.0008	0.0008
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.0049	0.0049
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0072	0.0166	0.0166
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0174	0.0174
Echinococcus multilocularis	chromobox protein 1	0.0068	0.0156	0.0156
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0015	0.0015
Onchocerca volvulus	Putative hydroxypyruvate isomerase	0.002	0.0023	0.0166
Brugia malayi	Hypothetical 29.7 kDa protein C05D11.5 in chromosome III	0.002	0.0023	0.0023
Brugia malayi	GMP synthase	0.0032	0.0057	0.0057
Schistosoma mansoni	hypothetical protein	0.0011	0.00000087142	0.0000000000097082
Mycobacterium tuberculosis	Hypothetical protein	0.025	0.0653	0.0644
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0011	0.00000087142	0.0000000000097082
Loa Loa (eye worm)	heterochromatin protein 1	0.0068	0.0156	0.0156
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.0082	0.0582
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0204	0.0526	0.0526
Loa Loa (eye worm)	cytochrome P450 family protein	0.0012	0.0002	0.0002
Plasmodium vivax	SET domain protein, putative	0.0029	0.0049	0.0081
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0014	0.0008	0.0008
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0049	0.0049
Onchocerca volvulus		0.003	0.0051	0.0365
Trypanosoma cruzi	NAD+ synthase, putative	0.008	0.0189	0.0312
Echinococcus granulosus	chromodomain helicase DNA binding protein 1	0.0011	0.00000087142	0.0000000000097082
Mycobacterium tuberculosis	Conserved hypothetical protein	0.002	0.0023	0.0014
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0049	0.0049
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0526	0.1406	0.1406
Schistosoma mansoni	hypothetical protein	0.0166	0.0422	0.0422
Brugia malayi	Bloom's syndrome protein homolog	0.0021	0.0027	0.0027
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.3674	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0049	0.0049
Echinococcus multilocularis	chromodomain helicase DNA binding protein 1	0.0011	0.00000087142	0.0000000000097082
Loa Loa (eye worm)	thymidylate synthase	0.0526	0.1406	0.1406
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0046	0.0046
Loa Loa (eye worm)	hypothetical protein	0.003	0.0051	0.0051
Echinococcus granulosus	Ankyrin	0.0014	0.0008	0.0008
Mycobacterium ulcerans	epimerase	0.002	0.0023	0.0021
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0231	0.0601	0.0601
Echinococcus multilocularis	geminin	0.0166	0.0422	0.0422
Onchocerca volvulus		0.0011	0.00000087698	0.000000039631

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.06 mg ml-1	Minimum inhibition concentration of the compound against Staphylococcus aureus strains in presence of 0.5% calf serum	ChEMBL.	15869878
MIC (functional)	> 32 mg ml-1	Minimum inhibition concentration against Haemophilius influenzae strains	ChEMBL.	15869878

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: CHEMBL196777

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 340942