Detailed information for compound 1820286

Basic information

Technical information
  • TDR Targets ID: 1820286
  • Name: (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl )methylamino]-4-methylpentanoic acid
  • MW: 319.352 | Formula: C17H21NO5
  • H donors: 3 H acceptors: 4 LogP: 0.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C[C@@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C)C
  • InChi: 1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
  • InChiKey: YPJLUCAXHFPZJD-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylamino]-4-methyl-pentanoic acid
  • (2S)-2-[(7-hydroxy-4-methyl-2-oxo-8-chromenyl)methylamino]-4-methylpentanoic acid
  • (2S)-2-[(7-hydroxy-2-keto-4-methyl-chromen-8-yl)methylamino]-4-methyl-valeric acid
  • (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylazaniumyl]-4-methylpentanoate
  • (2S)-2-[(7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylammonio]-4-methyl-pentanoate
  • (2S)-2-[(7-hydroxy-4-methyl-2-oxo-8-chromenyl)methylammonio]-4-methylpentanoate
  • (2S)-2-[(7-hydroxy-2-keto-4-methyl-chromen-8-yl)methylammonio]-4-methyl-valerate
  • (2S)-2-[(7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methylazaniumyl]-4-methyl-pentanoate
  • ZINC00044086

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sortilin 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans receptor for sorting of vacuolar proteins Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium berghei sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Babesia bovis sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Toxoplasma gondii sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Theileria parva sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium yoelii putative membrane glycoprotein yil173w precursor Get druggable targets OG5_128036 All targets in OG5_128036
Neospora caninum sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium falciparum sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Echinococcus granulosus sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Cryptosporidium hominis sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Schistosoma mansoni sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Candida albicans receptor for sorting of vacuolar proteins Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium knowlesi sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
Echinococcus multilocularis sortilin Get druggable targets OG5_128036 All targets in OG5_128036
Cryptosporidium parvum putative sortilin, SMART_VSP10 domain, possible signal peptide Get druggable targets OG5_128036 All targets in OG5_128036
Plasmodium vivax sortilin, putative Get druggable targets OG5_128036 All targets in OG5_128036
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni sortilin 0.0059 0.0881 0.1626
Plasmodium vivax sortilin, putative 0.0084 0.1644 1
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.2905 0.5363
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0107 0.0197
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0632 0.1166
Loa Loa (eye worm) hypothetical protein 0.0053 0.0694 0.1282
Loa Loa (eye worm) hypothetical protein 0.0075 0.1359 0.2508
Echinococcus multilocularis tumor protein p63 0.0352 1 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0204 0.0377
Schistosoma mansoni hypothetical protein 0.0075 0.1359 0.2508
Echinococcus granulosus jumonji domain containing protein 0.0043 0.0381 0.0381
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.2905 0.5363
Schistosoma mansoni hypothetical protein 0.0035 0.0107 0.0197
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0632 0.1166
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0107 0.0197
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0102 0.2211 0.2211
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0035 0.0107 0.0107
Loa Loa (eye worm) hypothetical protein 0.0051 0.0634 0.1171
Schistosoma mansoni jumonji domain containing protein 0.0081 0.1557 0.2874
Schistosoma mansoni tar DNA-binding protein 0.0205 0.5417 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0632 0.1166
Schistosoma mansoni tar DNA-binding protein 0.0205 0.5417 1
Echinococcus granulosus sortilin 0.0084 0.1644 0.1644
Brugia malayi TAR-binding protein 0.0205 0.5417 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0632 0.0632
Loa Loa (eye worm) hypothetical protein 0.0035 0.0107 0.0197
Echinococcus multilocularis GPCR, family 2 0.0035 0.0107 0.0107
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0035 0.0107 0.0107
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0632 0.1166
Toxoplasma gondii sortilin, putative 0.0084 0.1644 1
Echinococcus multilocularis tar DNA binding protein 0.0205 0.5417 0.5417
Echinococcus granulosus geminin 0.0181 0.4676 0.4676
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0205 0.5417 1
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1359 0.2508
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.2437 0.4499
Brugia malayi jmjC domain containing protein 0.0102 0.2211 0.4081
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0107 0.0197
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0632 0.1166
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0204 0.0377
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0632 0.0632
Plasmodium falciparum sortilin 0.0084 0.1644 1
Onchocerca volvulus 0.0051 0.0634 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.2437 0.4499
Schistosoma mansoni hypothetical protein 0.0181 0.4676 0.8632
Schistosoma mansoni tar DNA-binding protein 0.0205 0.5417 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0204 0.0204
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0035 0.0107 0.0107
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0204 0.0204
Loa Loa (eye worm) jmjC domain-containing protein 0.0064 0.1035 0.191
Loa Loa (eye worm) TAR-binding protein 0.0205 0.5417 1
Echinococcus granulosus tar DNA binding protein 0.0205 0.5417 0.5417
Schistosoma mansoni hypothetical protein 0.0035 0.0107 0.0197
Schistosoma mansoni hypothetical protein 0.0035 0.0107 0.0197
Echinococcus granulosus GPCR family 2 0.0035 0.0107 0.0107
Brugia malayi jmjC domain containing protein 0.0038 0.0204 0.0377
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.2437 0.4499
Loa Loa (eye worm) hypothetical protein 0.0109 0.2437 0.4499
Brugia malayi RNA binding protein 0.0205 0.5417 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0102 0.2211 0.2211
Schistosoma mansoni tar DNA-binding protein 0.0205 0.5417 1
Giardia lamblia PHD finger protein 15 0.0031 0 0.5
Brugia malayi MH2 domain containing protein 0.0124 0.2905 0.5363
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0204 0.0377
Loa Loa (eye worm) RNA binding protein 0.0205 0.5417 1
Brugia malayi RNA recognition motif domain containing protein 0.0205 0.5417 1
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.0381 0.0381
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0634 0.1171
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0632 0.0632
Schistosoma mansoni tar DNA-binding protein 0.0205 0.5417 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0035 0.0107 0.0107
Schistosoma mansoni hypothetical protein 0.0035 0.0107 0.0197
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0632 0.0632
Schistosoma mansoni hypothetical protein 0.0181 0.4676 0.8632
Echinococcus multilocularis geminin 0.0181 0.4676 0.4676
Echinococcus multilocularis sortilin 0.0084 0.1644 0.1644

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4 uM Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 mins prior to [3H]-neurotensin addition measured after 6 hrs by scintillation proximity assay ChEMBL. 24355129

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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