TDR Targets

Basic information

Technical information

TDR Targets ID: 1482575
Name: T5555211
MW: 385.371 | Formula: C19H19N3O6
H donors: 2 H acceptors: 4 LogP: 1.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NCC1COc2c(O1)cccc2)CCNC(=O)c1ccc(cc1)[N+](=O)[O-]
InChi: 1S/C19H19N3O6/c23-18(21-11-15-12-27-16-3-1-2-4-17(16)28-15)9-10-20-19(24)13-5-7-14(8-6-13)22(25)26/h1-8,15H,9-12H2,(H,20,24)(H,21,23)
InChiKey: LNCWRDJMSPYZJN-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	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0069	0.0194
Echinococcus multilocularis	muscleblind protein 1	0.0333	0.3546	0.3546
Echinococcus granulosus	cpg binding protein	0.0068	0.0587	0.0587
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0069	0.008
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0064	0.0547	0.1542
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0132	0.0154
Schistosoma mansoni	DNA polymerase gamma	0.0098	0.0924	0.0924
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1414	0.1647
Giardia lamblia	Rrm3p helicase	0.0785	0.8588	1
Plasmodium vivax	DNA polymerase alpha, putative	0.0044	0.0324	1
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0022	0.0077	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0132	0.0154
Loa Loa (eye worm)	hypothetical protein	0.002	0.0057	0.016
Schistosoma mansoni	hypothetical protein	0.0785	0.8588	0.8588
Trypanosoma brucei	ingi protein (ORF1)	0.0024	0.0098	0.0114
Schistosoma mansoni	hypothetical protein	0.0205	0.2115	0.2115
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0069	0.0194
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0069	0.0079
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0132	0.0154
Echinococcus multilocularis	muscleblind protein	0.0333	0.3546	0.3546
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0232	0.0653
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0132	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0132	0.0373
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0785	0.8588	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0132	0.0493
Trypanosoma brucei	ribonuclease H1	0.0022	0.0077	0.009
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.001	0.001
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0069	0.008
Loa Loa (eye worm)	hypothetical protein	0.002	0.0057	0.016
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Giardia lamblia	Ribonuclease H	0.0022	0.0077	0.009
Echinococcus multilocularis	ribonuclease H1	0.0022	0.0077	0.0077
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0132	0.0493
Onchocerca volvulus	Ribonuclease H1 homolog	0.0022	0.0077	0.1162
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Plasmodium falciparum	DNA polymerase alpha catalytic subunit A	0.0015	0.0004	0.0738
Trypanosoma brucei	ingi protein (ORF1)	0.0024	0.0098	0.0114
Schistosoma mansoni	cpg binding protein	0.0068	0.0587	0.0587
Trypanosoma cruzi	ribonuclease H1, putative	0.0022	0.0077	0.009
Toxoplasma gondii	ribonuclease HI protein	0.0022	0.0077	0.0651
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0158	0.1593	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0132	0.0493
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0069	0.0069
Echinococcus granulosus	DNA polymerase alpha catalytic subunit	0.0054	0.0438	0.0438
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0016	0.001	0.001
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0132	0.0373
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0924	0.2607
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0069	0.0158
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0057	1
Echinococcus granulosus	muscleblind protein	0.0333	0.3546	0.3546
Entamoeba histolytica	DNA polymerase alpha catalytic subunit, putative	0.0015	0.0004	0.0005
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0042	0.0303	0.0353
Echinococcus granulosus	DNA polymerase subunit gamma	0.0098	0.0924	0.0924
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0132	0.0493
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0069	0.008
Leishmania major	ribonuclease H1, putative	0.0022	0.0077	0.009
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.002	0.0059	0.0059
Schistosoma mansoni	phosphoglucomutase	0.0022	0.0077	0.0077
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0785	0.8588	1
Trypanosoma brucei	unspecified product	0.0021	0.0069	0.008
Schistosoma mansoni	cpg binding protein	0.0064	0.0547	0.0547
Trichomonas vaginalis	conserved hypothetical protein	0.0785	0.8588	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0785	0.8588	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0016	0.001	0.001
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0132	0.0568
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0132	0.0373
Trichomonas vaginalis	DNA polymerase II, putative	0.0024	0.0097	0.0113
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0016	0.001	0.001
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0303	0.0353
Schistosoma mansoni	DNA polymerase alpha catalytic subunit	0.0054	0.0438	0.0438
Brugia malayi	F/Y-rich N-terminus family protein	0.002	0.0051	0.0144
Trichomonas vaginalis	ribonuclease H1, putative	0.0022	0.0077	0.009
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Giardia lamblia	DNA polymerase alpha subunit A	0.0046	0.0345	0.0402
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0069	0.008
Echinococcus granulosus	dna polymerase eta	0.0021	0.0069	0.0069
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.3175	0.3697
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0051	0.0406	0.0472
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0057	0.0079
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0136	0.1347	0.1347
Schistosoma mansoni	phosphoglucomutase	0.0022	0.0077	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0069	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0333	0.3546	1
Brugia malayi	DNA polymerase alpha catalytic subunit	0.0044	0.0324	0.0912
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0069	0.008
Schistosoma mansoni	hypothetical protein	0.0082	0.0749	0.0749
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0069	0.0069
Loa Loa (eye worm)	hypothetical protein	0.002	0.0057	0.016
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0069	0.0069
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0132	0.0493
Leishmania major	mitochondrial DNA polymerase beta	0.03	0.3175	0.3697
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0132	0.0493
Echinococcus multilocularis	cpg binding protein	0.0068	0.0587	0.0587
Treponema pallidum	ribonuclease H (rnhA)	0.0022	0.0077	0.5
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0027	0.0132	0.0154
Brugia malayi	Probable ATP-dependent helicase DHX35	0.0036	0.0232	0.0653
Echinococcus multilocularis	dnaJ subfamily B	0.0912	1	1
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0142	0.1414	0.1647
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0069	0.008
Loa Loa (eye worm)	hypothetical protein	0.0075	0.0664	0.1873
Loa Loa (eye worm)	hypothetical protein	0.002	0.0057	0.016
Toxoplasma gondii	DNA polymerase (pol2) superfamily protein	0.0044	0.0324	0.2729
Schistosoma mansoni	cpg binding protein	0.0068	0.0587	0.0587
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0785	0.8588	0.8588
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Leishmania major	DNA polymerase eta, putative	0.0021	0.0069	0.008
Trypanosoma brucei	hypothetical protein, conserved	0.0024	0.0098	0.0114
Onchocerca volvulus	DNA polymerase alpha catalytic subunit homolog	0.0075	0.0664	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2115	0.2115
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0132	0.0493
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0132	0.5
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.03	0.3175	0.3697
Brugia malayi	RNase H family protein	0.0022	0.0077	0.0218
Toxoplasma gondii	hypothetical protein	0.0048	0.0372	0.3137
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0016	0.001	0.001
Onchocerca volvulus		0.0064	0.0547	0.823
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0785	0.8588	1
Brugia malayi	RNase H family protein	0.0022	0.0077	0.0218
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0069	0.008
Brugia malayi	RNase H family protein	0.0022	0.0077	0.0218
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0069	0.008
Loa Loa (eye worm)	histone methyltransferase	0.002	0.0054	0.0151
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0132	0.0568
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.03	0.3175	0.3697
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0024	0.0098	0.0114
Echinococcus granulosus	ribonuclease H1	0.0022	0.0077	0.0077
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0069	0.0069
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Echinococcus granulosus	geminin	0.0205	0.2115	0.2115
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0785	0.8588	1
Loa Loa (eye worm)	hypothetical protein	0.0333	0.3546	1
Trichomonas vaginalis	DNA polymerase alpha catalytic subunit, putative	0.0024	0.0097	0.0113
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.002	0.0054	0.0054
Giardia lamblia	DINP protein human, muc B family	0.0021	0.0069	0.008
Trypanosoma brucei	RNA helicase, putative	0.0082	0.0749	0.0872
Trypanosoma brucei	DNA polymerase alpha catalytic subunit	0.0024	0.0097	0.0113
Brugia malayi	DNA polymerase I family protein	0.0098	0.0924	0.2607
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0142	0.1414	0.1647
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0057	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0785	0.8588	0.8588
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Mycobacterium ulcerans	hypothetical protein	0.0158	0.1593	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0069	0.0069
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0132	0.0154
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0057	0.175
Brugia malayi	Muscleblind-like protein	0.0333	0.3546	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0785	0.8588	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0132	0.0373
Echinococcus multilocularis	geminin	0.0205	0.2115	0.2115
Echinococcus multilocularis	DNA polymerase alpha catalytic subunit	0.0054	0.0438	0.0438
Loa Loa (eye worm)	DEAH box polypeptide 35	0.0036	0.0232	0.0653
Schistosoma mansoni	hypothetical protein	0.0912	1	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0132	0.0493
Onchocerca volvulus		0.0027	0.0132	0.1992
Entamoeba histolytica	acyl-coA synthetase, putative	0.0027	0.0132	0.0154
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0121	0.1185	1
Echinococcus multilocularis	hypothetical protein	0.0098	0.0924	0.0924
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0132	0.0373
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.002	0.0054	0.0054
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0021	0.0069	0.0158
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0069	0.0069
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Loa Loa (eye worm)	hypothetical protein	0.002	0.0057	0.016
Trypanosoma cruzi	ribonuclease H1, putative	0.0022	0.0077	0.009
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0069	0.008
Trypanosoma brucei	unspecified product	0.0024	0.0098	0.0114
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0069	0.0069
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0132	0.0373
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0042	0.0303	0.0353
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0785	0.8588	1
Mycobacterium ulcerans	DNA polymerase IV	0.0021	0.0069	0.0079
Schistosoma mansoni	phosphoglucomutase	0.0022	0.0077	0.0077
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0069	0.008
Trypanosoma cruzi	DNA polymerase I alpha catalytic subunit, putative	0.0024	0.0097	0.0113
Entamoeba histolytica	hypothetical protein, conserved	0.0785	0.8588	1
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0785	0.8588	1
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0042	0.0303	0.0353
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0069	0.0069
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0889	0.9747	0.9747
Leishmania major	DNA polymerase I alpha catalytic subunit, putative	0.0024	0.0097	0.0113
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0069	0.0194
Brugia malayi	CXXC zinc finger family protein	0.0064	0.0547	0.1542

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2311 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)	50.1187 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

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: CHEMBL1726634

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 1482575