TDR Targets

Basic information

Technical information

TDR Targets ID: 22866
Name: 7-[(2S,3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl ]amino]propanoyl]amino]-2-methylazetidin-1-yl ]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyrid ine-3-carboxylic acid
MW: 474.485 | Formula: C22H27FN6O5
H donors: 4 H acceptors: 6 LogP: -1.1 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: C[C@@H](C(=O)N[C@@H]1CN([C@H]1C)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1)NC(=O)[C@@H](N)C
InChi: 1S/C22H27FN6O5/c1-9(24)20(31)25-10(2)21(32)26-16-8-28(11(16)3)19-15(23)6-13-17(30)14(22(33)34)7-29(12-4-5-12)18(13)27-19/h6-7,9-12,16H,4-5,8,24H2,1-3H3,(H,25,31)(H,26,32)(H,33,34)/t9-,10-,11-,16+/m0/s1
InChiKey: OWTJCJLIZYMEDF-ZGNZKYAMSA-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

7-[(2S,3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-methyl-azetidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
7-[(2S,3R)-3-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]amino]-2-methyl-1-azetidinyl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
7-[(2S,3R)-3-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-2-methyl-azetidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
7-[(2S,3R)-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-2-methyl-azetidin-1-yl]-1-cyclopropyl-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid
7-[(2S,3R)-3-[[(2S)-2-(alanylamino)propanoyl]amino]-2-methyl-azetidin-1-yl]-1-cyclopropyl-6-fluoro-4-keto-1,8-naphthyridine-3-carboxylic acid

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
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.1989	0.3111	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.0217	1
Trypanosoma cruzi	histone deacetylase, putative	0.0272	0.0221	1
Schistosoma mansoni	histone deacetylase	0.0254	0.019	0.0527
Echinococcus granulosus	histone deacetylase 6	0.0272	0.0221	0.0212
Echinococcus granulosus	nuclear receptor co repressor related ncor	0.0271	0.022	0.0211
Plasmodium vivax	histone deacetylase 2, putative	0.0272	0.0221	1
Brugia malayi	histone deacetylase 3 (HD3)	0.0254	0.019	0.0277
Loa Loa (eye worm)	matrixin family protein	0.3667	0.5936	0.8924
Trichomonas vaginalis	glucosylceramidase, putative	0.0186	0.0077	0.1027
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.6081	1	1
Schistosoma mansoni	ADAM17 peptidase (M12 family)	0.0193	0.0088	0.0229
Echinococcus granulosus	histone deacetylase 7	0.0272	0.0221	0.0212
Trypanosoma cruzi	histone deacetylase, putative	0.0272	0.0221	1
Brugia malayi	Matrixin family protein	0.1678	0.2589	0.3886
Echinococcus multilocularis	histone deacetylase 6	0.0272	0.0221	0.0212
Schistosoma mansoni	intracisternal A-particle retropepsin (A02 family)	0.1258	0.188	0.5442
Brugia malayi	Matrixin family protein	0.1678	0.2589	0.3886
Schistosoma mansoni	histone deacetylase	0.0254	0.019	0.0527
Loa Loa (eye worm)	histone deacetylase 7A	0.0272	0.0221	0.0332
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.0217	1
Brugia malayi	Histone deacetylase family protein	0.0272	0.0221	0.0323
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0254	0.019	0.8271
Echinococcus multilocularis	nuclear receptor co repressor related (ncor)	0.0271	0.022	0.0211
Echinococcus granulosus	a disintegrin and metalloproteinase with	0.017	0.005	0.0041
Echinococcus multilocularis	histone deacetylase 7	0.0272	0.0221	0.0212
Loa Loa (eye worm)	matrix metalloproteinase	0.1678	0.2589	0.3891
Mycobacterium leprae	PROBABLE HYDROLASE	0.1989	0.3111	0.5
Onchocerca volvulus		0.1678	0.2589	0.4041
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.0217	1
Trypanosoma brucei	histone deacetylase, putative	0.0272	0.0221	1
Echinococcus granulosus	subfamily M12B unassigned peptidase	0.0216	0.0127	0.0118
Plasmodium vivax	histone deacetylase, putative	0.0272	0.0221	1
Brugia malayi	Histone deacetylase 1	0.0254	0.019	0.0277
Trypanosoma brucei	histone deacetylase 3	0.0272	0.0221	1
Echinococcus granulosus	histone deacetylase 3	0.0254	0.019	0.0182
Echinococcus multilocularis	adam	0.0251	0.0186	0.0177
Echinococcus multilocularis	adam 17 protease	0.0193	0.0088	0.0079
Loa Loa (eye worm)	hypothetical protein	0.0161	0.0035	0.0053
Brugia malayi	histone deacetylase 1 (HD1)	0.0254	0.019	0.0277
Echinococcus multilocularis	a disintegrin and metalloproteinase with	0.017	0.005	0.0041
Echinococcus granulosus	tachykinin peptides receptor 99D	0.0344	0.0343	0.0334
Trichomonas vaginalis	histone deacetylase, putative	0.0254	0.019	0.8271
Trichomonas vaginalis	histone deacetylase, putative	0.0254	0.019	0.8271
Loa Loa (eye worm)	hypothetical protein	0.1989	0.3111	0.4677
Echinococcus granulosus	Blood coagulation inhibitor Disintegrin	0.0218	0.013	0.0122
Giardia lamblia	Histone deacetylase	0.0254	0.019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0275	0.0227	0.0341
Leishmania major	histone deacetylase, putative	0.0272	0.0221	1
Echinococcus granulosus	histone deacetylase 6	0.0278	0.0231	0.0222
Echinococcus multilocularis	histone deacetylase 1	0.0254	0.019	0.0182
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.027	0.0217	0.0317
Trichomonas vaginalis	glucosylceramidase, putative	0.0186	0.0077	0.1027
Echinococcus granulosus	adam	0.0251	0.0186	0.0177
Mycobacterium ulcerans	hydrolase	0.1989	0.3111	0.5
Echinococcus multilocularis	histone deacetylase 3	0.0254	0.019	0.0182
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.1525	0.2331	0.6752
Schistosoma mansoni	histone deacetylase 4 5	0.0272	0.0221	0.0616
Schistosoma mansoni	ADAMTS5 peptidase (M12 family)	0.017	0.005	0.0118
Echinococcus multilocularis	Blood coagulation inhibitor, Disintegrin	0.0218	0.013	0.0122
Schistosoma mansoni	hypothetical protein	0.2189	0.3448	1
Loa Loa (eye worm)	hypothetical protein	0.1904	0.2968	0.4462
Brugia malayi	Disintegrin family protein	0.0146	0.0009	0.0004
Echinococcus multilocularis	tachykinin peptides receptor 99D	0.0344	0.0343	0.0334
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.1904	0.2968	0.8606
Echinococcus multilocularis	subfamily M12B unassigned peptidase	0.0216	0.0127	0.0118
Onchocerca volvulus	Matrilysin homolog	0.3892	0.6316	1
Trypanosoma cruzi	histone deacetylase, putative	0.0272	0.0221	1
Brugia malayi	Hemopexin family protein	0.2189	0.3448	0.5178
Brugia malayi	Histone deacetylase family protein	0.0272	0.0221	0.0323
Brugia malayi	Matrixin family protein	0.4092	0.6652	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.003	0.0046
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.0217	1
Schistosoma mansoni	histone deacetylase hda2	0.0278	0.0231	0.0646
Trichomonas vaginalis	histone deacetylase, putative	0.0254	0.019	0.8271
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.027	0.0217	0.0327
Leishmania major	histone deacetylase, putative	0.0272	0.0221	1
Plasmodium falciparum	histone deacetylase, putative	0.0272	0.0221	1
Entamoeba histolytica	histone deacetylase, putative	0.0254	0.019	0.5
Loa Loa (eye worm)	reprolysin	0.0216	0.0127	0.0191
Loa Loa (eye worm)	matrixin family protein	0.4092	0.6652	1
Loa Loa (eye worm)	hypothetical protein	0.1678	0.2589	0.3891
Trichomonas vaginalis	histone deacetylase, putative	0.0254	0.019	0.8271
Brugia malayi	ADAM-TS Spacer 1 family protein	0.0275	0.0227	0.0332
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0254	0.019	0.8271
Onchocerca volvulus	Matrix metalloproteinase homolog	0.3667	0.5936	0.9393
Trichomonas vaginalis	histone deacetylase, putative	0.0254	0.019	0.8271
Echinococcus granulosus	adam 17 protease	0.0274	0.0225	0.0217
Loa Loa (eye worm)	histone deacetylase	0.0272	0.0221	0.0332
Schistosoma mansoni	family A2 unassigned peptidase (A02 family)	0.0229	0.0148	0.0406
Echinococcus multilocularis	histone deacetylase	0.0272	0.0221	0.0212
Echinococcus granulosus	histone deacetylase	0.0272	0.0221	0.0212
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.1989	0.3111	0.4672
Loa Loa (eye worm)	hypothetical protein	0.0502	0.0608	0.0915
Echinococcus granulosus	histone deacetylase 1	0.0254	0.019	0.0182
Loa Loa (eye worm)	hypothetical protein	0.1678	0.2589	0.3891
Loa Loa (eye worm)	hypothetical protein	0.0254	0.019	0.0286
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0216	0.0127	0.0343
Echinococcus multilocularis	histone deacetylase 6	0.0272	0.0221	0.0212
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.0217	1
Trichomonas vaginalis	histone deacetylase, putative	0.0254	0.019	0.8271
Brugia malayi	Matrixin family protein	0.1678	0.2589	0.3886
Trypanosoma brucei	histone deacetylase 4	0.0272	0.0221	1
Loa Loa (eye worm)	histone deacetylase 3	0.0254	0.019	0.0286
Schistosoma mansoni	subfamily M12B unassigned peptidase (M12 family)	0.0216	0.0127	0.0343
Echinococcus multilocularis	histone deacetylase 6	0.0278	0.0231	0.0222
Loa Loa (eye worm)	histone deacetylase 1	0.0254	0.019	0.0286
Loa Loa (eye worm)	hypothetical protein	0.0152	0.002	0.003
Plasmodium falciparum	histone deacetylase 2	0.0272	0.0221	1
Trichomonas vaginalis	glucosylceramidase, putative	0.027	0.0217	1
Echinococcus granulosus	histone deacetylase 6	0.0272	0.0221	0.0212
Onchocerca volvulus	Matrilysin homolog	0.1678	0.2589	0.4041
Brugia malayi	hypothetical protein	0.0251	0.0186	0.027
Onchocerca volvulus		0.2189	0.3448	0.5414
Schistosoma mansoni	histone deacetylase 4 5	0.0272	0.0221	0.0616
Brugia malayi	Matrixin family protein	0.1678	0.2589	0.3886
Schistosoma mansoni	adam (A disintegrin and metalloprotease	0.0251	0.0186	0.0514
Toxoplasma gondii	histone deacetylase HDAC1	0.0272	0.0221	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0254	0.019	0.8271

Activities

Activity type	Activity value	Assay description	Source	Reference
AUC (ADMET)	= 19.2 ug ml-1	AUC in mice after oral dose (50 mg/kg)	ChEMBL.	7707323
MIC (functional)	= 1 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on Bacillus subtilis ATCC 6633(Bs).	ChEMBL.	7707323
MIC (functional)	= 2 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration, was evaluated on Escherichia coli ATCC 23559(Ec).	ChEMBL.	7707323
MIC (functional)	= 2 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration, was evaluated on Enterobacter cloacae ATCC 23355 (Ecl).	ChEMBL.	7707323
MIC (functional)	= 2 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration, was evaluated on Escherichia coli ATCC 23559(Ec).	ChEMBL.	7707323
MIC (functional)	= 4 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on Staphylococcus aureus ATCC 25178 (Sa).	ChEMBL.	7707323
MIC (functional)	= 4 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on morganella morganii ATCC 8019 (Mm).	ChEMBL.	7707323
MIC (functional)	= 8 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on Staphylococcus epidermidis ATCC 155-1 (Se).	ChEMBL.	7707323
MIC (functional)	= 8 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on proteus vulgaris ATCC 8427 (Pv).	ChEMBL.	7707323
MIC (functional)	= 8 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on klebsiella pneumoniae ATCC 10031 (Kp).	ChEMBL.	7707323
MIC (functional)	= 16 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on Bacillus cereus ATCC 11778 (Bc).	ChEMBL.	7707323
MIC (functional)	= 16 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on Streptococcus faecalis ATCC10541 (Sf).	ChEMBL.	7707323
MIC (functional)	= 16 ug ml-1	In vitro antibacterial activity measured as minimum inhibitory concentration was evaluated on Pseudomonas aeruginosa ATCC 10145 (Pa).	ChEMBL.	7707323
Solubility	> 500 ug ml-1	Solubility of the compound in water was determined at 25 degrees centigrade	ChEMBL.	7707323
Solubility	> 500 ug ml-1	Solubility of the compound at pH 7.4 buffer.	ChEMBL.	7707323

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: CHEMBL20140
PubChem: 10390139

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 22866