TDR Targets

Basic information

Technical information

TDR Targets ID: 413284
Name: (6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluo ro-4-oxoquinolin-7-yl)piperazin-1-yl]methyl]- 8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azab icyclo[4.2.0]oct-2-ene-2-carboxylic acid
MW: 661.7 | Formula: C33H32FN5O7S
H donors: 3 H acceptors: 7 LogP: 0.44 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O)Cc1ccccc1
InChi: 1S/C33H32FN5O7S/c34-23-13-21-24(38(20-6-7-20)16-22(29(21)41)32(43)44)14-25(23)37-10-8-36(9-11-37)15-19-17-47-31-27(30(42)39(31)28(19)33(45)46)35-26(40)12-18-4-2-1-3-5-18/h1-5,13-14,16,20,27,31H,6-12,15,17H2,(H,35,40)(H,43,44)(H,45,46)/t27-,31-/m1/s1
InChiKey: NESALWSWEOBRLS-DLFZDVPBSA-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

(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-7-quinolyl)piperazin-1-yl]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-7-quinolyl)-1-piperazinyl]methyl]-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-oxo-quinolin-7-yl)piperazin-1-yl]methyl]-8-oxo-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7R)-3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-4-keto-7-quinolyl)piperazino]methyl]-8-keto-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-[4-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
7-[4-[[(6R,7R)-2-carboxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
7-[4-[[(6R,7R)-2-carboxy-8-oxo-7-[(1-oxo-2-phenylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid
7-[4-[[(6R,7R)-2-carboxy-8-keto-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-keto-quinoline-3-carboxylic acid
7-[4-[[(6R,7R)-2-carboxy-8-oxo-7-(2-phenylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
AIDS-415690
AIDS415690
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[[4-(3-carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]methyl]-8-oxo-7-[(phenylacetyl)amino]-, (6R,7R)-
AIDS-415689
AIDS415689

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)	beta-LACTamase domain containing family member	0.0035	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0032	0.0441	0.0441
Brugia malayi	hypothetical protein	0.0032	0.0441	0.0548
Schistosoma mansoni	metabotropic glutamate receptor	0.0165	0.3748	0.3869
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0303	0.0376
Schistosoma mansoni	glutamate receptor NMDA	0.0032	0.0441	0.0156
Loa Loa (eye worm)	transcription factor SMAD2	0.0115	0.252	0.252
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0283	0.6693	0.659
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0516	0.5
Echinococcus granulosus	GPCR family 3 C terminal	0.0055	0.1015	0.0735
Echinococcus granulosus	nmda type glutamate receptor	0.0032	0.0441	0.0143
Echinococcus granulosus	tyrosine kinase	0.0032	0.0441	0.0143
Schistosoma mansoni	hypothetical protein	0.0055	0.1015	0.08
Brugia malayi	metabotropic glutamate receptor type 2	0.0165	0.3748	0.4652
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0032	0.0441	0.0143
Brugia malayi	beta-lactamase family protein	0.0035	0.0516	0.064
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0516	0.5
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0516	0.5
Mycobacterium ulcerans	lipase LipD	0.0035	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0416	1	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0303	0.0303
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0032	0.0441	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Schistosoma mansoni	tyrosine kinase	0.0032	0.0441	0.0156
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0032	0.0441	0.0143
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0516	1
Brugia malayi	Muscleblind-like protein	0.0145	0.3261	0.4047
Schistosoma mansoni	metabotropic glutamate receptor	0.0283	0.6693	0.7175
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0222	0.5178	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0384	0.921	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0032	0.0441	0.0143
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0032	0.0441	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0032	0.0441	0.0441
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0055	0.1015	0.126
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0516	1
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0516	0.5
Loa Loa (eye worm)	glutamate receptor	0.0133	0.2958	0.2958
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.0055	0.1015	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0516	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0032	0.0441	0.0143
Echinococcus multilocularis	nmda type glutamate receptor	0.0032	0.0441	0.0143
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0516	0.022
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0087	0.1806	0.1806
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0145	0.3261	0.3261
Echinococcus multilocularis	muscleblind protein 1	0.0145	0.3261	0.3051
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0516	0.0516
Brugia malayi	beta-lactamase family protein	0.0035	0.0516	0.064
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0516	0.022
Brugia malayi	intermediate filament protein	0.0026	0.0303	0.0376
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0032	0.0441	0.0143
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0516	0.024
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0303	0.0303
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0338	0.8057	1
Schistosoma mansoni	tyrosine kinase	0.0032	0.0441	0.0156
Brugia malayi	Receptor family ligand binding region containing protein	0.0032	0.0441	0.0548
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0291	0.0291
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0306	0.7267	0.9019
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Echinococcus multilocularis	GPCR, family 3, C terminal	0.0055	0.1015	0.0735
Echinococcus granulosus	glutamate receptor 2	0.0032	0.0441	0.0143
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0032	0.0441	0.0143
Loa Loa (eye worm)	MH2 domain-containing protein	0.0115	0.252	0.252
Echinococcus multilocularis	tyrosine kinase	0.0032	0.0441	0.0143
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0087	0.1806	0.1806
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0283	0.6693	0.659
Echinococcus granulosus	receptor type guanylyl cyclase	0.0032	0.0441	0.0143
Onchocerca volvulus	Poor gastrulation protein homolog	0.0055	0.1015	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0516	0.5
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0303	0.0303
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0416	1	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0032	0.0441	0.0143
Schistosoma mansoni	protein kinase	0.0032	0.0441	0.0156
Onchocerca volvulus		0.0035	0.0516	0.2994
Echinococcus multilocularis	muscleblind protein	0.0145	0.3261	0.3051
Loa Loa (eye worm)	glutamate receptor	0.0338	0.8057	0.8057
Onchocerca volvulus		0.0032	0.0441	0.1946
Onchocerca volvulus		0.0032	0.0441	0.1946
Leishmania major	hypothetical protein, conserved	0.0035	0.0516	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Entamoeba histolytica	hypothetical protein	0.0032	0.0441	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0516	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0087	0.1806	0.1806
Brugia malayi	Receptor family ligand binding region containing protein	0.0087	0.1806	0.2241
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0516	0.064
Onchocerca volvulus		0.0035	0.0516	0.2994
Echinococcus granulosus	glutamate receptor 2	0.0032	0.0441	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0516	0.0516
Brugia malayi	MH2 domain containing protein	0.0115	0.252	0.3127
Echinococcus granulosus	muscleblind protein	0.0145	0.3261	0.3051
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0032	0.0441	0.0143
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0032	0.0441	0.0143
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0032	0.0441	0.1946
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1015	0.1015
Brugia malayi	beta-lactamase	0.0035	0.0516	0.064
Brugia malayi	Guanylyl cyclase protein 23	0.0032	0.0441	0.0548
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0032	0.0441	0.0441
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0441	0.0441
Onchocerca volvulus		0.0035	0.0516	0.2994
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0516	0.5
Echinococcus multilocularis	glutamate receptor 2	0.0032	0.0441	0.0143
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0516	0.024
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0032	0.0441	0.0441
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0516	0.5
Toxoplasma gondii	ABC1 family protein	0.0035	0.0516	0.5
Trichomonas vaginalis	esterase, putative	0.0035	0.0516	0.5
Loa Loa (eye worm)	hypothetical protein	0.0145	0.3261	0.3261
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0032	0.0441	0.0548
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0032	0.0441	0.0143

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (ADMET)	> 128 uM	Cytotoxicity against Vero cells	ChEMBL.	16945530
MIC (functional)	= 0.1 uM	Antibacterial activity against Enterobacter cloacae P99	ChEMBL.	16945530
MIC (functional)	= 0.4 uM	Antibacterial activity against Micrococcus luteus ATCC 10240	ChEMBL.	16945530
MIC (functional)	= 0.4 uM	Antibacterial activity against Mycobacterium aurum SB66	ChEMBL.	16945530
MIC (functional)	= 0.4 uM	Antibacterial activity against Mycobacterium aurum DSM 43436	ChEMBL.	16945530
MIC (functional)	= 0.8 uM	Antibacterial activity against Escherichia coli DC2 permeability mutant	ChEMBL.	16945530
MIC (functional)	= 0.8 uM	Antibacterial activity against Escherichia coli DC2 permeability mutant	ChEMBL.	16945530
MIC (functional)	= 1.56 uM	Antibacterial activity against Pseudomonas aeruginosa KW 799	ChEMBL.	16945530
MIC (functional)	= 1.56 uM	Antibacterial activity against Pseudomonas aeruginosa KW 799/ 61 permeability mutant	ChEMBL.	16945530
MIC (functional)	= 1.56 uM	Antibacterial activity against Staphylococcus aureus SG 511	ChEMBL.	16945530
MIC (functional)	= 3.12 uM	Antibacterial activity against Escherichia coli DC0	ChEMBL.	16945530
MIC (functional)	= 3.12 uM	Antibacterial activity against Mycobacterium vaccae IMET10670	ChEMBL.	16945530
MIC (functional)	= 3.12 uM	Antibacterial activity against Mycobacterium smegmatis SG987	ChEMBL.	16945530
MIC (functional)	= 3.12 uM	Antibacterial activity against Mycobacterium fortuitum B	ChEMBL.	16945530
MIC (functional)	= 3.12 uM	Antibacterial activity against Escherichia coli DC0	ChEMBL.	16945530
MIC (functional)	= 3.8 uM	Antibacterial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay	ChEMBL.	16945530
MIC (functional)	= 3.8 uM	Antibacterial activity against Mycobacterium tuberculosis H37Rv by microplate alamar blue assay	ChEMBL.	16945530
MIC (functional)	= 12.5 uM	Antibacterial activity against Enterococcus faecalis 1528 VRE	ChEMBL.	16945530
MIC (functional)	= 200 uM	Antibacterial activity against Staphylococcus aureus 134/93 MRSA	ChEMBL.	16945530

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: CHEMBL374539
PubChem: 16077303

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 413284