Detailed information for compound 168814

Basic information

Technical information
  • TDR Targets ID: 168814
  • Name: methyl (3S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxo ethyl]-4-methylpentanoyl]diazinane-3-carboxyl ate
  • MW: 315.365 | Formula: C14H25N3O5
  • H donors: 3 H acceptors: 4 LogP: 0.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C[C@H](C(=O)N1NCCC[C@H]1C(=O)OC)CC(C)C
  • InChi: 1S/C14H25N3O5/c1-9(2)7-10(8-12(18)16-21)13(19)17-11(14(20)22-3)5-4-6-15-17/h9-11,15,21H,4-8H2,1-3H3,(H,16,18)/t10-,11+/m1/s1
  • InChiKey: JMNSYQVLGRFSQE-MNOVXSKESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl (3S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]hexahydropyridazine-3-carboxylate
  • (3S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-hexahydropyridazinecarboxylic acid methyl ester
  • methyl (3S)-2-[(2R)-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanoyl]-1,2-diazinane-3-carboxylate
  • (3S)-2-[(2R)-2-[2-(hydroxyamino)-2-keto-ethyl]-4-methyl-pentanoyl]hexahydropyridazine-3-carboxylic acid methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 3 (stromelysin 1, progelatinase) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 3 (stromelysin 1, progelatinase) 477 aa 431 aa 34.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum lysine--tRNA ligase 0.0022 0.0243 0.0201
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Mycobacterium leprae PROBABLE HYDROLASE 0.0032 0.0488 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.003 0.0429 0.1855
Trypanosoma brucei THT1 - hexose transporter, putative 0.0031 0.0454 0.8107
Giardia lamblia Lysyl-tRNA synthetase 0.0022 0.0243 0.5182
Trichomonas vaginalis sugar transporter, putative 0.0031 0.0454 0.1973
Plasmodium vivax lysine--tRNA ligase, putative 0.0022 0.0243 0.0201
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Plasmodium falciparum proline--tRNA ligase 0.0035 0.055 0.051
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Loa Loa (eye worm) hypothetical protein 0.003 0.0429 0.2017
Entamoeba histolytica protein kinase, putative 0.003 0.0444 1
Schistosoma mansoni glucose transport protein 0.0099 0.2128 1
Leishmania major protein kinase, putative 0.003 0.0444 0.7919
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Loa Loa (eye worm) major facilitator superfamily transporter 0.0014 0.0042 0.0199
Schistosoma mansoni protein kinase 0.003 0.0444 0.1927
Loa Loa (eye worm) hypothetical protein 0.0026 0.0347 0.1631
Toxoplasma gondii lysine-tRNA ligase 0.0022 0.0243 0.0308
Trypanosoma brucei lysyl-tRNA synthetase, putative 0.0022 0.0243 0.395
Trypanosoma cruzi hexose transporter, putative 0.0031 0.0454 0.8107
Plasmodium falciparum calcium-dependent protein kinase 3 0.003 0.0445 0.0404
Plasmodium vivax calcium-dependent protein kinase, putative 0.003 0.0445 0.0404
Echinococcus granulosus glutamyl tRNA synthetase cytoplasmic 0.003 0.0429 0.1855
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.003 0.0445 0.0617
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0022 0.0243 0.45
Schistosoma mansoni glutamyl-tRNA synthetase cytoplasmic (glutamate--tRNA ligase) (glurs) 0.003 0.0429 0.1855
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.003 0.0444 0.2088
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.003 0.0444 0.2088
Echinococcus granulosus General substrate transporter 0.0085 0.1787 0.8364
Brugia malayi Matrixin family protein 0.0026 0.0347 0.1461
Loa Loa (eye worm) hypothetical protein 0.003 0.0444 0.2088
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.003 0.0445 0.0617
Echinococcus multilocularis General substrate transporter 0.0085 0.1787 0.8364
Loa Loa (eye worm) hypothetical protein 0.0024 0.0293 0.1375
Brugia malayi Matrixin family protein 0.0026 0.0347 0.1461
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.003 0.0444 0.7919
Onchocerca volvulus Matrilysin homolog 0.0026 0.0347 0.2792
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Mycobacterium tuberculosis Lysyl-tRNA synthetase 2 LysX 0.0019 0.0161 0.2667
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Trichomonas vaginalis sugar transporter, putative 0.0031 0.0454 0.1973
Trichomonas vaginalis glucose transporter, putative 0.0031 0.0454 0.1973
Loa Loa (eye worm) sugar transporter 0.0014 0.0042 0.0199
Echinococcus multilocularis lysyl tRNA synthetase 0.0022 0.0243 0.0961
Plasmodium falciparum mitogen-activated protein kinase 2 0.016 0.3622 0.3595
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0035 0.055 1
Plasmodium falciparum calcium-dependent protein kinase 2 0.003 0.0445 0.0404
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.003 0.0444 0.1927
Trypanosoma brucei glucose transporter 2A 0.0031 0.0454 0.8107
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0099 0.2128 1
Trypanosoma brucei glucose transporter 1E 0.0031 0.0454 0.8107
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Entamoeba histolytica protein kinase, putative 0.003 0.0444 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0454 0.1973
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Schistosoma mansoni glucose transport protein 0.0099 0.2128 1
Leishmania major lysyl-tRNA synthetase, putative 0.0022 0.0243 0.395
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0026 0.0347 0.1461
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Brugia malayi Matrixin family protein 0.0064 0.1263 0.5852
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Brugia malayi Cam kinase protein 1 0.003 0.0444 0.1927
Plasmodium vivax CDK-related protein kinase 6, putative 0.042 1 1
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Leishmania major glucose transporter, lmgt3 0.0031 0.0454 0.8107
Plasmodium vivax proline--tRNA ligase, putative 0.0035 0.055 0.051
Brugia malayi bifunctional aminoacyl-tRNA synthetase 0.003 0.0429 0.1855
Trichomonas vaginalis sugar transporter, putative 0.0031 0.0454 0.1973
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.2049 0.9624
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Onchocerca volvulus 0.0037 0.0617 0.5265
Schistosoma mansoni serine/threonine protein kinase 0.003 0.0444 0.1927
Onchocerca volvulus 0.0026 0.0347 0.2792
Loa Loa (eye worm) hypothetical protein 0.0026 0.0347 0.1631
Echinococcus granulosus calcium dependent protein kinase 0.0028 0.0398 0.1707
Brugia malayi Bifunctional aminoacyl-tRNA synthetase 0.003 0.0429 0.1855
Plasmodium falciparum calcium-dependent protein kinase 1 0.003 0.0445 0.0404
Entamoeba histolytica prolyl-tRNA synthetase, putative 0.003 0.0429 0.9253
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Loa Loa (eye worm) matrix metalloproteinase 0.0026 0.0347 0.1631
Onchocerca volvulus Matrilysin homolog 0.0058 0.1134 1
Mycobacterium leprae Probable prolyl tRNA synthetase ProS 0.003 0.0429 0.8205
Brugia malayi Hemopexin family protein 0.0037 0.0617 0.2755
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.003 0.0445 0.0404
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Schistosoma mansoni protein kinase 0.003 0.0444 0.1927
Brugia malayi Matrixin family protein 0.0026 0.0347 0.1461
Toxoplasma gondii prolyl-tRNA synthetase (ProRS) 0.0035 0.055 0.0779
Leishmania major glucose transporter, lmgt1 0.0031 0.0454 0.8107
Loa Loa (eye worm) major facilitator superfamily transporter 0.0014 0.0042 0.0199
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0429 0.2017
Wolbachia endosymbiont of Brugia malayi major facilitator superfamily permease 0.0014 0.0042 0.5
Trichomonas vaginalis prolyl-tRNA synthetase, putative 0.003 0.0429 0.1855
Trichomonas vaginalis CAMK family protein kinase 0.003 0.0444 0.1927
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.1134 1
Mycobacterium ulcerans lysyl-tRNA synthetase 0.0022 0.0243 0.45
Loa Loa (eye worm) matrixin family protein 0.0058 0.1134 0.5328
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.003 0.0445 0.0404
Brugia malayi lysyl-tRNA synthetase 0.0022 0.0243 0.0961
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.003 0.0445 0.0617
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Plasmodium vivax hexose transporter 0.0099 0.2128 0.2094
Toxoplasma gondii cell-cycle-associated protein kinase MAPK, putative 0.016 0.3622 0.5495
Trypanosoma cruzi prolyl-tRNA synthetase, putative 0.0035 0.055 1
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0454 0.1973
Giardia lamblia Prolyl-tRNA synthetase 0.003 0.0429 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0032 0.0488 1
Trypanosoma cruzi hexose transporter, putative 0.0017 0.0113 0.1383
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.003 0.0444 0.1927
Schistosoma mansoni glucose transport protein 0.0099 0.2128 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0032 0.0488 0.2136
Loa Loa (eye worm) sugar transporter 0.0099 0.2128 1
Plasmodium falciparum calcium-dependent protein kinase 5 0.003 0.0445 0.0404
Schistosoma mansoni lysyl-tRNA synthetase 0.0022 0.0243 0.0961
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Trypanosoma brucei THT1 - hexose transporter, putative 0.0031 0.0454 0.8107
Leishmania major glucose transporter/membrane transporter D2, putative 0.0031 0.0454 0.8107
Mycobacterium leprae Possible lysyl-tRNA synthetase 2 LysX 0.0022 0.0243 0.25
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0035 0.055 1
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0019 0.0176 0.0641
Chlamydia trachomatis lysine--tRNA ligase 0.0022 0.0243 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.003 0.0444 0.1927
Plasmodium falciparum protein kinase 7 0.0279 0.6557 0.6542
Trypanosoma cruzi hexose transporter, putative 0.0031 0.0454 0.8107
Leishmania major glucose transporter, lmgt2 0.0031 0.0454 0.8107
Plasmodium falciparum calcium-dependent protein kinase 4 0.003 0.0445 0.0404
Toxoplasma gondii facilitative glucose transporter GT1 0.0099 0.2128 0.3201
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Schistosoma mansoni protein kinase 0.003 0.0444 0.1927
Mycobacterium tuberculosis Lysyl-tRNA synthetase 1 LysS (lysine--tRNA ligase 1) (LysRS 1) (lysine translase) 0.0019 0.0161 0.2667
Schistosoma mansoni hypothetical protein 0.0099 0.2128 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Trichomonas vaginalis lysyl-tRNA synthetase, putative 0.0022 0.0243 0.0961
Trypanosoma brucei THT1 - hexose transporter, putative 0.0031 0.0454 0.8107
Brugia malayi Matrixin family protein 0.0026 0.0347 0.1461
Trypanosoma cruzi hexose transporter, putative 0.0031 0.0454 0.8107
Loa Loa (eye worm) hypothetical protein 0.0026 0.0347 0.1631
Echinococcus granulosus lysyl tRNA synthetase 0.0022 0.0243 0.0961
Schistosoma mansoni lysyl-tRNA synthetase 0.0022 0.0243 0.0961
Schistosoma mansoni hypothetical protein 0.0037 0.0617 0.2755
Echinococcus multilocularis calcium dependent protein kinase 0.0028 0.0398 0.1707
Trypanosoma cruzi lysyl-tRNA synthetase, putative 0.0022 0.0243 0.395
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.003 0.0445 0.0404
Brugia malayi Sugar transporter family protein 0.0099 0.2128 1
Loa Loa (eye worm) matrixin family protein 0.0064 0.1263 0.5935
Plasmodium vivax mitogen-activated protein kinase 2, putative 0.016 0.3622 0.3595
Trypanosoma brucei glucose transporter, putative 0.0031 0.0454 0.8107
Echinococcus multilocularis glutamyl tRNA synthetase cytoplasmic 0.003 0.0429 0.1855
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.2128 1
Toxoplasma gondii protein kinase, putative 0.0279 0.6557 1
Mycobacterium ulcerans hydrolase 0.0032 0.0488 1
Trichomonas vaginalis glucose transporter, putative 0.0031 0.0454 0.1973
Loa Loa (eye worm) hypothetical protein 0.0032 0.0488 0.2292
Loa Loa (eye worm) hypothetical protein 0.0022 0.0243 0.1141
Loa Loa (eye worm) hypothetical protein 0.0014 0.0042 0.0199
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.2049 0.9624
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Leishmania major prolyl-tRNA synthetase, putative,bifunctional aminoacyl-tRNA synthetase, putative 0.0035 0.055 1
Trypanosoma cruzi hexose transporter 0.0031 0.0454 0.8107
Plasmodium falciparum hexose transporter 0.0099 0.2128 0.2094
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0099 0.2128 1
Trypanosoma brucei bifunctional aminoacyl-tRNA synthetase, putative 0.0035 0.055 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.81 uM Inhibition of matrix metalloproteinase-3 (MMP-3) ChEMBL. No reference
IC50 (binding) = 0.81 uM Inhibition of matrix metalloproteinase-3 (MMP-3) ChEMBL. No reference

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

Bibliographic References

No literature references available for this target.

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