TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.81 | Formula: C17H19ClN4O5
H donors: 4 H acceptors: 4 LogP: 1.06 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccccc1Cl)NC[C@H]1O[C@@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
InChi: 1S/C17H19ClN4O5/c1-9-8-22(17(26)21-15(9)24)14-6-12(23)13(27-14)7-19-16(25)20-11-5-3-2-4-10(11)18/h2-5,8,12-14,23H,6-7H2,1H3,(H2,19,20,25)(H,21,24,26)/t12-,13+,14-/m0/s1
InChiKey: NGRLUSZMVSUMTL-MJBXVCDLSA-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
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Brugia malayi	protein C24B5.3	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Schistosoma mansoni	cpg binding protein	0.0031	0.0171	0.0201
Echinococcus granulosus	expressed conserved protein	0.0078	0.0472	0.0554
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.002	0.0102	0.012
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Onchocerca volvulus	Protein patched homolog	0.0005	0.0004	0.0024
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0222	0.0222
Entamoeba histolytica	hypothetical protein	0.0039	0.0222	0.2973
Mycobacterium tuberculosis	Probable aminotransferase	0.0442	0.2806	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	Niemann Pick C1 protein	0.0083	0.0504	0.0504
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0008	0.0021	0.0021
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0442	0.2806	1
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0063	0.0374	1
Trichomonas vaginalis	acetylornithine aminotransferase, putative	0.0442	0.2806	1
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0063	0.0374	0.2546
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0033	0.0033
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0031	0.0171	0.1164
Brugia malayi	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	protein dispatched 1	0.0041	0.0232	0.0232
Schistosoma mansoni	hypothetical protein	0.0034	0.0192	0.0225
Schistosoma mansoni	hypothetical protein	0.0034	0.0192	0.0225
Echinococcus granulosus	microtubule associated protein 2	0.1332	0.8506	1
Plasmodium falciparum	ornithine aminotransferase	0.0063	0.0374	1
Echinococcus multilocularis	ornithine aminotransferase	0.0063	0.0374	0.0374
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	protein patched	0.0036	0.02	0.02
Echinococcus multilocularis	ornithine aminotransferase	0.0063	0.0374	0.0374
Brugia malayi	Patched related family protein 12	0.0005	0.0004	0.0024
Mycobacterium ulcerans	ornithine aminotransferase RocD1 and RocD2	0.0063	0.0374	0.1007
Mycobacterium tuberculosis	Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase)	0.0063	0.0374	0.1007
Onchocerca volvulus		0.0031	0.0171	0.1164
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0102	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	patched family protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Brugia malayi	F/Y-rich N-terminus family protein	0.001	0.0032	0.022
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Schistosoma mansoni	patched 1	0.0036	0.02	0.0235
Echinococcus multilocularis	microtubule associated protein 2	0.1332	0.8506	0.8506
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0102	0.5
Trichomonas vaginalis	ap endonuclease, putative	0.002	0.0102	0.0307
Schistosoma mansoni	hypothetical protein	0.0034	0.0192	0.0225
Mycobacterium ulcerans	acetylornithine aminotransferase	0.0063	0.0374	0.1007
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0063	0.0374	1
Echinococcus multilocularis	cpg binding protein	0.0033	0.0182	0.0182
Brugia malayi	Myosin head containing protein	0.0005	0.0004	0.0024
Mycobacterium ulcerans	hypothetical protein	0.0442	0.2806	1
Echinococcus granulosus	dnaJ subfamily B	0.0444	0.2817	0.3312
Loa Loa (eye worm)	hypothetical protein	0.0036	0.02	0.136
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Schistosoma mansoni	microtubule-associated protein tau	0.1332	0.8506	1
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0008	0.0021	0.0021
Entamoeba histolytica	hypothetical protein	0.0039	0.0222	0.2973
Loa Loa (eye worm)	patched family protein	0.0005	0.0004	0.0024
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0102	0.5
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus granulosus	Protein patched homolog 1	0.0036	0.02	0.0235
Onchocerca volvulus		0.0005	0.0004	0.0024
Loa Loa (eye worm)	pax transcription factor protein 2	0.0234	0.147	1
Brugia malayi	Patched protein homolog 1	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0008	0.0021	0.0025
Echinococcus granulosus	Aminotransferase class III	0.0063	0.0374	0.044
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0033	0.0039
Echinococcus granulosus	ornithine aminotransferase	0.0063	0.0374	0.044
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0063	0.0374	0.1007
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.002	0.0102	0.0695
Brugia malayi	hypothetical protein	0.0005	0.0004	0.0024
Brugia malayi	Niemann-Pick C1 protein precursor	0.0083	0.0504	0.3428
Onchocerca volvulus		0.0234	0.147	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0222	0.2973
Mycobacterium tuberculosis	Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at)	0.0063	0.0374	0.1007
Brugia malayi	CXXC zinc finger family protein	0.0031	0.0171	0.1164
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	dnaJ subfamily B	0.0444	0.2817	0.2817
Loa Loa (eye worm)	patched family protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0063	0.0374	0.5
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0008	0.0021	0.0025
Brugia malayi	exodeoxyribonuclease III family protein	0.002	0.0102	0.0695
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0442	0.2806	1
Schistosoma mansoni	ap endonuclease	0.002	0.0102	0.012
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Brugia malayi	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Brugia malayi	hypothetical protein	0.0005	0.0004	0.0024
Plasmodium vivax	ornithine aminotransferase, putative	0.0063	0.0374	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0102	0.5
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Schistosoma mansoni	hypothetical protein	0.0039	0.0222	0.0261
Toxoplasma gondii	exonuclease III APE	0.002	0.0102	0.2658
Loa Loa (eye worm)	histone methyltransferase	0.001	0.0033	0.0225
Onchocerca volvulus	Protein patched homolog	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0251	0.1709
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Brugia malayi	Patched related family protein 4	0.0005	0.0004	0.0024
Mycobacterium ulcerans	glutamate-1-semialdehyde aminotransferase	0.0063	0.0374	0.1007
Schistosoma mansoni	cpg binding protein	0.0033	0.0182	0.0215
Mycobacterium tuberculosis	Probable acetylornithine aminotransferase ArgD	0.0063	0.0374	0.1007
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0733	0.0861
Trichomonas vaginalis	conserved hypothetical protein	0.0036	0.02	0.0657
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Onchocerca volvulus		0.0005	0.0004	0.0024
Echinococcus granulosus	Niemann Pick C1 protein	0.0083	0.0504	0.0592
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0059	0.035	0.934
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0222	0.0261
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Schistosoma mansoni	ap endonuclease	0.002	0.0102	0.012
Mycobacterium tuberculosis	Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase)	0.0063	0.0374	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Onchocerca volvulus		0.0005	0.0004	0.0024
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0102	0.5
Loa Loa (eye worm)	hypothetical protein	0.0083	0.0504	0.3428
Schistosoma mansoni	hypothetical protein	0.0034	0.0192	0.0225
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0102	0.2658
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0102	0.5
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.002	0.0102	0.0102
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0733	0.0733
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0066	0.0395	0.0465
Brugia malayi	hypothetical protein	0.0039	0.0222	0.1507
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0063	0.0374	0.044
Echinococcus granulosus	sterol regulatory element binding protein	0.0036	0.02	0.0235
Brugia malayi	Patched related family protein 10	0.0005	0.0004	0.0024
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0084	0.0512	0.0602
Onchocerca volvulus		0.0005	0.0004	0.0024
Brugia malayi	CHE-14 protein	0.0036	0.02	0.136
Entamoeba histolytica	hypothetical protein	0.0039	0.0222	0.2973
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	patched family protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0036	0.02	0.136
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0102	0.2658
Echinococcus multilocularis	expressed conserved protein	0.0078	0.0472	0.0472
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Mycobacterium ulcerans	4-aminobutyrate aminotransferase	0.0063	0.0374	0.1007
Onchocerca volvulus		0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Onchocerca volvulus		0.0005	0.0004	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024
Brugia malayi	protein C24B5.3	0.0005	0.0004	0.0024
Echinococcus multilocularis	Aminotransferase class III	0.0063	0.0374	0.0374
Loa Loa (eye worm)	patched family protein	0.0005	0.0004	0.0024
Onchocerca volvulus		0.0005	0.0004	0.0024
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0083	0.0504	1
Mycobacterium ulcerans	L-lysine aminotransferase	0.0063	0.0374	0.1007
Echinococcus multilocularis	sterol regulatory element binding protein	0.0036	0.02	0.02
Schistosoma mansoni	cpg binding protein	0.0033	0.0182	0.0215
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0442	0.2806	1
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0102	0.5
Echinococcus granulosus	cpg binding protein	0.0033	0.0182	0.0215
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.0021	0.0025
Schistosoma mansoni	hypothetical protein	0.0444	0.2817	0.3312
Brugia malayi	Patched family protein	0.0005	0.0004	0.0024
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0222	0.0261
Brugia malayi	Pax transcription factor protein 2	0.0234	0.147	1
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0004	0.0024

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 36 uM	Antimalarial activity against erythrocytic stages of Plasmodium falciparum 3D7 infected in human O positive RBC after 48 hrs by SYBR-green assay	ChEMBL.	23240776
Ki (binding)	= 205 uM	Inhibition of recombinant Plasmodium falciparum TMPK using TMP as substrate by pyruvate kinase and lactate dehydrogenase enzyme coupled assay	ChEMBL.	23240776

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: CHEMBL2178503

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 1719440