TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.341 | Formula: C18H18F4N2O3
H donors: 1 H acceptors: 3 LogP: 4.43 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCC(CC1)C(F)(F)F)c(c2)F
InChi: 1S/C18H18F4N2O3/c1-2-23-9-12(17(26)27)16(25)11-7-13(19)15(8-14(11)23)24-5-3-10(4-6-24)18(20,21)22/h7-10H,2-6H2,1H3,(H,26,27)
InChiKey: WZQUIAIZKYIUBU-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

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 cruzi	squalene synthase, putative	0.0224	0.6181	1
Echinococcus multilocularis	Squalene phytoene synthase	0.007	0.1585	0.3382
Onchocerca volvulus		0.005	0.0992	0.3076
Schistosoma mansoni	serine/threonine protein kinase	0.0026	0.0281	0.1596
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0055	0.1159	0.0593
Wolbachia endosymbiont of Brugia malayi	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.0168	0.4528	1
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0043	0.0782	0.2209
Brugia malayi	hypothetical protein	0.0041	0.074	0.2076
Chlamydia trachomatis	transglycolase/transpeptidase	0.0107	0.2697	0.3596
Loa Loa (eye worm)	matrixin family protein	0.0078	0.1831	0.5523
Echinococcus granulosus	adenylosuccinate synthetase	0.0046	0.0872	0.1775
Echinococcus multilocularis	sodium bile acid cotransporter	0.0046	0.0874	0.1782
Mycobacterium leprae	3-dehydroquinate synthase AroB	0.0068	0.1546	0.0828
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0026	0.0281	0.067
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0055	0.1159	0.0887
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0019	0.006	0.034
Schistosoma mansoni	sodium-bile acid cotransporter	0.0027	0.0319	0.1811
Echinococcus granulosus	sodium bile acid cotransporter	0.0046	0.0874	0.1782
Echinococcus multilocularis	sodium bile acid cotransporter	0.0046	0.0874	0.1782
Mycobacterium leprae	Probable transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0048	0.0942	0.0173
Mycobacterium tuberculosis	3-dehydroquinate synthase AroB	0.0068	0.1546	0.1502
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0874	0.2501
Chlamydia trachomatis	phosphoshikimate 1-carboxyl vinyltransferase	0.0176	0.4748	1
Mycobacterium tuberculosis	Probable penicillin-binding membrane protein PbpB	0.0052	0.1043	0.0703
Onchocerca volvulus	Adenylosuccinate synthetase homolog	0.0046	0.0872	0.2668
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0553	0.1487
Mycobacterium tuberculosis	3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS)	0.0068	0.1546	0.1502
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0043	0.0782	0.0288
Loa Loa (eye worm)	matrixin family protein	0.0125	0.3248	1
Brugia malayi	Hemopexin family protein	0.005	0.0992	0.2872
Schistosoma mansoni	peroxidasin	0.0019	0.0083	0.047
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0076	0.1761	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0026	0.0281	0.0626
Brugia malayi	Matrixin family protein	0.0035	0.0553	0.1487
Chlamydia trachomatis	transglycolase/transpeptidase	0.0087	0.2091	0.1703
Brugia malayi	Matrixin family protein	0.0125	0.3248	1
Mycobacterium ulcerans	serine/threonine-protein kinase B PknB	0.0048	0.0942	0.0362
Toxoplasma gondii	shikimate dehydrogenase substrate binding domain-containing protein	0.0176	0.4748	1
Treponema pallidum	penicillin-binding protein (pbp-2)	0.0352	1	1
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0078	0.1831	0.5915
Trypanosoma brucei	adenylosuccinate synthetase, putative	0.0046	0.0872	0.1302
Schistosoma mansoni	lipoxygenase	0.0029	0.0369	0.2098
Brugia malayi	Matrixin family protein	0.0035	0.0553	0.1487
Schistosoma mansoni	adenylosuccinate synthetase	0.0046	0.0872	0.495
Brugia malayi	Sodium Bile acid symporter family protein	0.0046	0.0874	0.2501
Brugia malayi	Matrixin family protein	0.0035	0.0553	0.1487
Chlamydia trachomatis	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0107	0.2707	0.3627
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0026	0.0281	0.0446
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.007	0.1599	0.4788
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0553	0.1487
Mycobacterium tuberculosis	Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras	0.004	0.0712	0.0177
Mycobacterium ulcerans	adenylosuccinate synthetase	0.0046	0.0872	0.0288
Treponema pallidum	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0107	0.2707	0.1951
Schistosoma mansoni	sodium-bile acid cotransporter related	0.0046	0.0874	0.4966
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0026	0.0281	0.0446
Onchocerca volvulus		0.0046	0.0874	0.2678
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0138	0.363	0.3222
Trypanosoma cruzi	adenylosuccinate synthetase, putative	0.0046	0.0872	0.1001
Leishmania major	squalene synthase, putative	0.0224	0.6181	1
Plasmodium falciparum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.0168	0.4528	1
Mycobacterium ulcerans	bifunctional penicillin-binding protein 1A/1B PonA1	0.0352	1	1
Toxoplasma gondii	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.0168	0.4528	0.943
Brugia malayi	serine/threonine-protein kinase plk-2	0.0026	0.0281	0.0626
Mycobacterium ulcerans	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.0168	0.4528	0.4178
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0186	0.5064	0.4553
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0055	0.1159	0.0409
Giardia lamblia	Kinase, PLK	0.0026	0.0281	0.5
Leishmania major	hypothetical protein, conserved	0.007	0.1585	0.2211
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0026	0.0281	0.5
Treponema pallidum	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.0168	0.4528	0.396
Echinococcus granulosus	Squalene phytoene synthase	0.007	0.1585	0.3382
Trypanosoma cruzi	adenylosuccinate synthetase, putative	0.0046	0.0872	0.1001
Loa Loa (eye worm)	hypothetical protein	0.0076	0.1761	0.5301
Loa Loa (eye worm)	hypothetical protein	0.007	0.1585	0.4747
Mycobacterium ulcerans	hydrolase	0.0043	0.0782	0.0193
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0029	0.0369	0.0645
Onchocerca volvulus		0.0035	0.0553	0.1592
Leishmania major	adenylosuccinate synthetase, putative	0.0046	0.0872	0.1001
Chlamydia trachomatis	1-deoxy-D-xylulose 5-phosphate reductoisomerase	0.0168	0.4528	0.931
Mycobacterium leprae	PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS	0.0168	0.4528	0.4063
Mycobacterium leprae	Probable adenylosuccinate synthase PurA (IMP--aspartate ligase) (AdSS) (AMPSase)	0.0046	0.0872	0.0097
Schistosoma mansoni	hypothetical protein	0.0019	0.0077	0.0435
Onchocerca volvulus	Matrilysin homolog	0.0035	0.0553	0.1592
Mycobacterium tuberculosis	Transmembrane serine/threonine-protein kinase B PknB (protein kinase B) (STPK B)	0.0048	0.0942	0.0541
Echinococcus multilocularis	sodium bile acid cotransporter	0.0046	0.0874	0.1782
Schistosoma mansoni	hypothetical protein	0.005	0.0992	0.5633
Trypanosoma brucei	squalene synthase, putative	0.0224	0.6181	1
Schistosoma mansoni	hypothetical protein	0.0053	0.1096	0.6225
Mycobacterium leprae	probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS	0.0176	0.4748	0.4303
Trichomonas vaginalis	conserved hypothetical protein	0.0352	1	1
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0029	0.0369	0.0645
Brugia malayi	adss-prov protein	0.0046	0.0872	0.2492
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN	0.0247	0.6888	0.6624
Mycobacterium ulcerans	3-dehydroquinate synthase	0.0068	0.1546	0.1005
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0087	0.2091	0.3336
Plasmodium vivax	1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative	0.0168	0.4528	1
Mycobacterium tuberculosis	Probable phytoene synthase PhyA	0.007	0.1585	0.1566
Schistosoma mansoni	peroxidasin	0.0019	0.0083	0.047
Echinococcus multilocularis	adenylosuccinate synthetase	0.0046	0.0872	0.1775
Echinococcus granulosus	geminin	0.0053	0.1096	0.228
Mycobacterium ulcerans	3-phosphoshikimate 1-carboxyvinyltransferase	0.0176	0.4748	0.4413
Loa Loa (eye worm)	matrix metalloproteinase	0.0035	0.0553	0.1487
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0055	0.1159	0.0409
Echinococcus granulosus	sodium bile acid cotransporter	0.0046	0.0874	0.1782
Trypanosoma cruzi	phytoene synthase, putative	0.007	0.1585	0.2211
Mycobacterium ulcerans	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0107	0.2707	0.2241
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0055	0.1159	0.0593
Mycobacterium tuberculosis	Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen	0.0247	0.6888	1
Wolbachia endosymbiont of Brugia malayi	UDP-N-acetylglucosamine 1-carboxyvinyltransferase	0.0107	0.2707	0.5021
Echinococcus granulosus	sodium bile acid cotransporter	0.0046	0.0874	0.1782
Brugia malayi	Matrixin family protein	0.0035	0.0553	0.1487
Onchocerca volvulus	NADH dehydrogenase (ubiquinone) complex I, assembly factor 6 homolog	0.007	0.1585	0.5084
Schistosoma mansoni	lipoxygenase	0.002	0.0109	0.062
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0168	0.4526	1
Schistosoma mansoni	hypothetical protein	0.007	0.1585	0.9004
Mycobacterium ulcerans	phytoene synthase, CrtB	0.007	0.1585	0.1047
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0782	0.2209
Mycobacterium tuberculosis	Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase	0.0152	0.4051	0.5488
Mycobacterium leprae	Probable penicillin-binding membrane protein PbpB	0.0052	0.1043	0.0283
Mycobacterium ulcerans	bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2	0.0247	0.6888	0.6689
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0087	0.2091	0.1272
Loa Loa (eye worm)	adss-prov protein	0.0046	0.0872	0.2492
Brugia malayi	sulfakinin receptor protein	0.0041	0.074	0.2076
Onchocerca volvulus	Matrilysin homolog	0.0118	0.3038	1
Trypanosoma brucei	polo-like protein kinase	0.0026	0.0281	0.0335
Echinococcus granulosus	matrix metallopeptidase 7 M10 family	0.0168	0.4526	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.074	0.2076
Schistosoma mansoni	3-dehydroquinate synthase	0.0068	0.1546	0.8778
Trypanosoma cruzi	squalene synthase, putative	0.0224	0.6181	1
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0055	0.1159	0.0887
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0072	0.1652	0.4957
Mycobacterium tuberculosis	Probable adenylosuccinate synthetase PurA (imp--aspartate ligase) (ADSS) (ampsase)	0.0046	0.0872	0.043
Schistosoma mansoni	hypothetical protein	0.0053	0.1096	0.6225
Echinococcus multilocularis	geminin	0.0053	0.1096	0.228

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.1 ug ml-1	Antibacterial activity of the compound against Staphylococcus aureus (H228)	ChEMBL.	3005575
MIC (functional)	= 0.1 ug ml-1	Antibacterial activity of the compound against Staphylococcus aureus (H228)	ChEMBL.	3005575
MIC (functional)	= 5 ug ml-1	MIC of the compound at which cleaved DNA (linear) is observed at an intensity relative to oxolinic acid at 10 microg/mL by using Gyrase Induced DNA-Cleavage assay	ChEMBL.	3005575
MIC (functional)	= 5 ug ml-1	MIC of the compound at which cleaved DNA (linear) is observed at an intensity relative to oxolinic acid at 10 microg/mL by using Gyrase Induced DNA-Cleavage assay	ChEMBL.	3005575
MIC (functional)	= 6.3 ug ml-1	Antibacterial activity of the compound against Escherichia coli (H560)	ChEMBL.	3005575
MIC (functional)	= 6.3 ug ml-1	Antibacterial activity of the compound against Escherichia coli (vogel)	ChEMBL.	3005575
MIC (functional)	= 6.3 ug ml-1	Antibacterial activity of the compound against Streptococcus pneumoniae (SV-1)	ChEMBL.	3005575
MIC (functional)	= 6.3 ug ml-1	Antibacterial activity of the compound against Escherichia coli (H560)	ChEMBL.	3005575
MIC (functional)	= 6.3 ug ml-1	Antibacterial activity of the compound against Escherichia coli (vogel)	ChEMBL.	3005575
MIC (functional)	= 6.3 ug ml-1	Antibacterial activity of the compound against Streptococcus pneumoniae (SV-1)	ChEMBL.	3005575
MIC (functional)	> 100 ug ml-1	Antibacterial activity against Klebsiella pneumonia (MGH-2)	ChEMBL.	3005575
MIC (functional)	> 100 ug ml-1	Antibacterial activity of the compound against Pseudomonas aeruginosa (UI-18)	ChEMBL.	3005575
MIC (functional)	> 100 ug ml-1	Antibacterial activity against Klebsiella pneumonia (MGH-2)	ChEMBL.	3005575
MIC (functional)	> 100 ug ml-1	Antibacterial activity of the compound against Pseudomonas aeruginosa (UI-18)	ChEMBL.	3005575

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: CHEMBL128128

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 223776