TDR Targets

Basic information

Technical information

TDR Targets ID: 1329615
Name: MLS001007893
MW: 358.364 | Formula: C19H19FN2O4
H donors: 2 H acceptors: 3 LogP: 2.29 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(c1ccc(cc1)F)C)COC(=O)c1cccc(c1)NC(=O)C
InChi: 1S/C19H19FN2O4/c1-12(14-6-8-16(20)9-7-14)21-18(24)11-26-19(25)15-4-3-5-17(10-15)22-13(2)23/h3-10,12H,11H2,1-2H3,(H,21,24)(H,22,23)
InChiKey: QVMRWGZUDPBRKK-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

SMR000352714
T5302825

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723

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
Trichomonas vaginalis	CMGC family protein kinase	0.0295	0.9121	0.5
Loa Loa (eye worm)	mbt repeat family protein	0.0053	0.1209	0.128
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0059	0.1397	1
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.1209	0.0706
Brugia malayi	intermediate filament protein	0.0033	0.0542	0.0594
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0286	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1397	0.5
Echinococcus multilocularis	polycomb protein SCMH1	0.0053	0.1209	0.0778
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0542	0.0544
Echinococcus granulosus	SAM and MBT domain containing protein	0.0053	0.1209	0.0778
Trichomonas vaginalis	CMGC family protein kinase	0.0295	0.9121	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.1054	0.1108
Loa Loa (eye worm)	hypothetical protein	0.006	0.1449	0.1544
Toxoplasma gondii	aldehyde dehydrogenase	0.0059	0.1397	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0945	0.0988
Echinococcus granulosus	histone acetyltransferase MYST2	0.006	0.1449	0.1057
Giardia lamblia	Kinase, CDC7	0.0295	0.9121	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0286	0.5
Onchocerca volvulus		0.0295	0.9121	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0945	0.0469
Trichomonas vaginalis	CMGC family protein kinase	0.0295	0.9121	0.5
Echinococcus multilocularis	CDC7 cell division cycle 7	0.0295	0.9121	1
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0542	0.0544
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0286	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0945	0.1036
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.1054	0.1155
Onchocerca volvulus		0.0053	0.1209	0.0778
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0945	0.0426
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0945	0.0469
Schistosoma mansoni	myelin transcription factor 1 myt1	0.006	0.1449	0.0959
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0059	0.1397	0.0997
Brugia malayi	Protein kinase domain containing protein	0.0295	0.9121	1
Loa Loa (eye worm)	MBCTL1	0.006	0.1449	0.1544
Echinococcus granulosus	CDC7 cell division cycle 7	0.0295	0.9121	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1397	0.0904
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0945	0.0469
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0286	0.5
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.006	0.1449	0.1588
Brugia malayi	mbt repeat family protein	0.0053	0.1209	0.1326
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0053	0.1209	0.0706
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0286	0.0263
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0945	0.0426
Brugia malayi	mbt repeat family protein	0.0053	0.1209	0.1326
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1397	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0059	0.1397	0.5
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.006	0.1449	0.1057
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0555	0.0609
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0053	0.1209	0.0778
Loa Loa (eye worm)	CDC7 protein kinase	0.0295	0.9121	1
Plasmodium vivax	ataxin-2 like protein, putative	0.0025	0.0286	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0059	0.1397	0.5
Onchocerca volvulus		0.0295	0.9121	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.1054	0.1155
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1054	0.1108
Echinococcus multilocularis	histone acetyltransferase MYST2	0.006	0.1449	0.1057
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0555	0.0559
Schistosoma mansoni	hypothetical protein	0.0033	0.0555	0.0014
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0542	0.0544
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0945	0.0469
Echinococcus granulosus	polycomb protein SCMH1	0.0053	0.1209	0.0778
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0209	0.6299	0.6711
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0522	0.0523
Schistosoma mansoni	serine/threonine protein kinase	0.0295	0.9121	0.9071
Loa Loa (eye worm)	hypothetical protein	0.0053	0.1209	0.128
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0542	0.0594
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0209	0.6299	0.6711
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.006	0.1449	0.1057
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0059	0.1397	0.0997
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0053	0.1209	0.0778
Brugia malayi	hypothetical protein	0.0025	0.0286	0.0314
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0048	0.0053
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0945	0.0426
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0286	0.5
Schistosoma mansoni	sex comb on midleg homolog	0.0053	0.1209	0.0706
Schistosoma mansoni	aldehyde dehydrogenase	0.0059	0.1397	0.0904

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.0447 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (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)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (binding)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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: CHEMBL1471419

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1329615