Detailed information for compound 146638

Basic information

Technical information
  • TDR Targets ID: 146638
  • Name: (1S,2R,5S)-1-N-hydroxy-10-methyl-2-(2-methylp ropyl)-5-N-[2-[(4-methyl-1,3-thiazol-2-yl)ami no]-2-oxoethyl]-3,11-dioxo-12-oxa-4,10-diazac yclopentadecane-1,5-dicarboxamide
  • MW: 568.686 | Formula: C25H40N6O7S
  • H donors: 5 H acceptors: 7 LogP: 1.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@H]1CCCOC(=O)N(C)CCCC[C@H](NC(=O)[C@@H]1CC(C)C)C(=O)NCC(=O)Nc1scc(n1)C
  • InChi: 1S/C25H40N6O7S/c1-15(2)12-18-17(22(34)30-37)8-7-11-38-25(36)31(4)10-6-5-9-19(28-21(18)33)23(35)26-13-20(32)29-24-27-16(3)14-39-24/h14-15,17-19,37H,5-13H2,1-4H3,(H,26,35)(H,28,33)(H,30,34)(H,27,29,32)/t17-,18+,19-/m0/s1
  • InChiKey: YNBIMLIGLBRWOV-OTWHNJEPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1S,4R,5S)-5-(hydroxycarbamoyl)-4-isobutyl-11-methyl-N-[2-[(4-methylthiazol-2-yl)amino]-2-oxo-ethyl]-3,10-dioxo-9-oxa-2,11-diazacyclopentadecane-1-carboxamide
  • (1S,4R,5S)-5-[(hydroxyamino)-oxomethyl]-4-isobutyl-11-methyl-N-[2-[(4-methyl-2-thiazolyl)amino]-2-oxoethyl]-3,10-dioxo-9-oxa-2,11-diazacyclopentadecane-1-carboxamide
  • (1S,2R,5S)-N1-hydroxy-10-methyl-2-(2-methylpropyl)-N5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-ethyl]-3,11-dioxo-12-oxa-4,10-diazacyclopentadecane-1,5-dicarboxamide
  • (1S,4R,5S)-5-(hydroxycarbamoyl)-4-isobutyl-3,10-diketo-N-[2-keto-2-[(4-methylthiazol-2-yl)amino]ethyl]-11-methyl-9-oxa-2,11-diazacyclopentadecane-1-carboxamide
  • (8S,11R,12S)-N'-hydroxy-3-methyl-11-(2-methylpropyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
  • (8S,11R,12S)-12-(hydroxycarbamoyl)-11-isobutyl-3-methyl-N-[2-[(4-methylthiazol-2-yl)amino]-2-oxo-ethyl]-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8-carboxamide
  • (8S,11R,12S)-12-[(hydroxyamino)-oxomethyl]-11-isobutyl-3-methyl-N-[2-[(4-methyl-2-thiazolyl)amino]-2-oxoethyl]-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8-carboxamide
  • (8S,11R,12S)-12-(hydroxycarbamoyl)-11-isobutyl-2,10-diketo-N-[2-keto-2-[(4-methylthiazol-2-yl)amino]ethyl]-3-methyl-1-oxa-3,9-diazacyclopentadecane-8-carboxamide
  • (8S,11R,12S)-N'-hydroxy-3-methyl-11-(2-methylpropyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-ethyl]-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0471 0.1251 0.5
Loa Loa (eye worm) hypothetical protein 0.2788 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Echinococcus multilocularis carboxylesterase 5A 0.2788 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0471 0.1251 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0471 0.1251 0.1251
Echinococcus granulosus adam 17 protease 0.0245 0.0398 0.0398
Onchocerca volvulus 0.0471 0.1251 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0471 0.1251 0.0967
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0471 0.1251 0.5
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Mycobacterium tuberculosis Carboxylesterase LipT 0.0471 0.1251 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0471 0.1251 0.1251
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Loa Loa (eye worm) carboxylesterase 0.0471 0.1251 0.0011
Schistosoma mansoni neuroligin 3 (S09 family) 0.0471 0.1251 0.0967
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Echinococcus multilocularis acetylcholinesterase 0.2788 1 1
Echinococcus granulosus neuroligin 0.0471 0.1251 0.1251
Echinococcus multilocularis adam 17 protease 0.0223 0.0314 0.0314
Echinococcus granulosus acetylcholinesterase 0.2788 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0471 0.1251 0.5
Schistosoma mansoni acetylcholinesterase 0.0471 0.1251 0.0967
Loa Loa (eye worm) acetylcholinesterase 1 0.2788 1 1
Onchocerca volvulus 0.0471 0.1251 0.5
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Echinococcus multilocularis neuroligin 0.0471 0.1251 0.1251
Mycobacterium ulcerans carboxylesterase, LipT 0.0471 0.1251 0.5
Brugia malayi Carboxylesterase family protein 0.2788 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2788 1 1
Loa Loa (eye worm) hypothetical protein 0.2788 1 1
Schistosoma mansoni gliotactin 0.0471 0.1251 0.0967
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0471 0.1251 0.0967
Echinococcus multilocularis acetylcholinesterase 0.2788 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0471 0.1251 0.1251
Echinococcus granulosus BC026374 protein S09 family 0.0471 0.1251 0.1251
Loa Loa (eye worm) hypothetical protein 0.0471 0.1251 0.0011
Onchocerca volvulus 0.0471 0.1251 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0471 0.1251 0.1251
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0471 0.1251 0.0967
Loa Loa (eye worm) carboxylesterase 0.2788 1 1
Loa Loa (eye worm) carboxylesterase 0.0471 0.1251 0.0011
Onchocerca volvulus 0.0471 0.1251 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0471 0.1251 0.0967
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0471 0.1251 0.1251
Onchocerca volvulus 0.0471 0.1251 0.5
Echinococcus granulosus acetylcholinesterase 0.2788 1 1
Echinococcus granulosus carboxylesterase 5A 0.2788 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 30 mg kg-1 Oral effective dose against LPS stimulated TNF-alpha release in mice. ChEMBL. 11472217
ED50 (functional) > 30 mg kg-1 Oral effective dose against LPS stimulated TNF-alpha release in mice. ChEMBL. 11472217
IC50 (functional) = 0.3 uM Inhibition of LPS-stimulated TNF-alpha release in human whole blood ChEMBL. 11472217
IC50 (functional) = 0.3 uM Inhibition of LPS-stimulated TNF-alpha release in human whole blood ChEMBL. 11472217

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

1 literature reference was collected for this gene.

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