TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 358.819 | Formula: C19H19ClN2O3
H donors: 1 H acceptors: 4 LogP: 3.11 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1C[C@@H](/C=C/c2c(C)nc(nc2c2ccc(cc2)Cl)C)OC(=O)C1
InChi: 1S/C19H19ClN2O3/c1-11-17(8-7-16-9-15(23)10-18(24)25-16)19(22-12(2)21-11)13-3-5-14(20)6-4-13/h3-8,15-16,23H,9-10H2,1-2H3/b8-7+/t15-,16?/m1/s1
InChiKey: TZJHSQWXRDXDCN-FCWFYRHOSA-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
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.1117	1	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.1322	0.1322
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0056	0.0323	0.0098
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0068	0.0435	0.018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Echinococcus multilocularis	sterol regulatory element binding protein	0.0068	0.0435	0.0274
Echinococcus granulosus	microtubule associated protein 2	0.075	0.6655	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0436	0.3792	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Echinococcus multilocularis	Niemann Pick C1 protein	0.0068	0.0435	0.0274
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0436	0.3792	0.5523
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0169	0.0305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0079	0.0063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0056	0.0001
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0049	0.026	0.0092
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0436	0.3792	0.5523
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.1322	0.166
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0079	0.0063
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0169	0.0305
Loa Loa (eye worm)	hypothetical protein	0.0085	0.059	0.3106
Schistosoma mansoni	microtubule-associated protein tau	0.075	0.6655	0.6566
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0085	0.059	0.0512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.059	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.1117	1	1
Brugia malayi	Probable ClpP-like protease	0.0085	0.059	0.0339
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0081	0.007
Echinococcus granulosus	peptidase Clp S14 family	0.0056	0.0323	0.0098
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.1117	1	1
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0436	0.3792	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0436	0.3792	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0436	0.3792	1
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.1117	1	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.059	0.5
Echinococcus granulosus	Protein patched homolog 1	0.0068	0.0435	0.0274
Brugia malayi	CHE-14 protein	0.0068	0.0435	0.018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0033	0.0114	0.0157
Schistosoma mansoni	peptidase Clp (S14 family)	0.0085	0.059	0.0339
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0165	0.1322	0.0778
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0165	0.1322	0.166
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0436	0.3792	0.5523
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.1117	1	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0056	0.0323	0.0243
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0085	0.059	0.0512
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0085	0.059	0.0516
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0049	0.026	0.0092
Echinococcus multilocularis	protein dispatched 1	0.0068	0.0435	0.0274
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.1117	1	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0049	0.026	0.0092
Echinococcus granulosus	sterol regulatory element binding protein	0.0068	0.0435	0.0274
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.026	0.0549
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0081	0.007
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0522	0.1249
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.1117	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0068	0.0435	0.0274
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0032	0.0104	0.0131
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0522	0.1249
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.1117	1	1
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0078	0.0522	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0036	0.0146	0.0065
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0049	0.026	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0042	0.0195	0.0375
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0165	0.1322	0.1172
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0436	0.3792	1
Echinococcus multilocularis	protein patched	0.0068	0.0435	0.0274
Brugia malayi	Zinc finger, C2H2 type family protein	0.0436	0.3792	0.3626
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0056	0.0001
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.1117	1	1
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.1322	0.1172
Echinococcus multilocularis	microtubule associated protein 2	0.075	0.6655	1
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0085	0.059	0.0516
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0085	0.059	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.059	0.0512
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0029	0.0081	0.007
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0039	0.017	0.017
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0169	0.0305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Trypanosoma brucei	phosphatidylinositol 3-kinase tor, putative	0.0023	0.0026	0.0026
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0169	0.0305
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0085	0.059	0.0512
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0165	0.1322	0.1172
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0049	0.026	0.026
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0436	0.3792	1
Plasmodium falciparum	dihydroorotate dehydrogenase	0.1117	1	1
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.1117	1	1
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.1117	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0435	0.1648
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0165	0.1322	0.109
Loa Loa (eye worm)	hypothetical protein	0.0165	0.1322	1
Trichomonas vaginalis	conserved hypothetical protein	0.0068	0.0435	0.1018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Schistosoma mansoni	patched 1	0.0068	0.0435	0.018
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.026	0.0549
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0085	0.059	0.0512
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0068	0.0435	0.1648
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.1117	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0036	0.0146	0.0244
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0436	0.3792	0.3685
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0049	0.026	0.0549
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0436	0.3792	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0039	0.0169	0.0305
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0056	0.0001
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0165	0.1322	0.109
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0078	0.0522	0.1249
Leishmania major	dihydroorotate dehydrogenase	0.1117	1	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0049	0.026	0.026
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0026	0.0056	0.0001
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0436	0.3792	0.5523

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 600 nM	In vitro inhibition of rat liver HMG-CoA reductase	ChEMBL.	2296036
IC50 (binding)	> 1000 nM	In vitro inhibition of rat liver HMG-CoA reductase	ChEMBL.	2296036

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: 358866

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 266900