Detailed information for compound 186317

Basic information

Technical information
  • TDR Targets ID: 186317
  • Name: (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxyp ropanoyl]amino]-2-cyclohexylacetyl]amino]-3-m ethylbutanoic acid
  • MW: 385.455 | Formula: C18H31N3O6
  • H donors: 5 H acceptors: 6 LogP: 0.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C1CCCCC1)NC(=O)C
  • InChi: 1S/C18H31N3O6/c1-10(2)14(18(26)27)20-17(25)15(12-7-5-4-6-8-12)21-16(24)13(9-22)19-11(3)23/h10,12-15,22H,4-9H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)(H,26,27)/t13-,14-,15-/m0/s1
  • InChiKey: UDWJIFAFECKZHV-KKUMJFAQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-1-oxopropyl]amino]-2-cyclohexyl-1-oxoethyl]amino]-3-methylbutanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]-2-cyclohexyl-ethanoyl]amino]-3-methyl-butanoic acid
  • (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxy-propanoyl]amino]-2-cyclohexyl-acetyl]amino]-3-methyl-butyric 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dual specificity mitogen activated protein 0.017 0.033 0.0307
Loa Loa (eye worm) hypothetical protein 0.0448 0.1114 0.1114
Loa Loa (eye worm) runx1 0.0056 0.0009 0.0009
Brugia malayi gamma-secretase subunit aph-1 0.0245 0.0543 0.0543
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0065 0.0036 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0361 0.0871 1
Trypanosoma cruzi Aph-1 protein, putative 0.0095 0.012 0.1015
Trypanosoma brucei C-8 sterol isomerase, putative 0.0361 0.0871 1
Brugia malayi MAP kinase sur-1 0.0065 0.0036 0.0036
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0065 0.0036 0.0136
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0024 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.0036 0.0026
Loa Loa (eye worm) hypothetical protein 0.0185 0.0372 0.0372
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0024 0.0015
Echinococcus multilocularis mitogen activated protein kinase 3 0.0065 0.0036 0.0026
Loa Loa (eye worm) hypothetical protein 0.0361 0.0871 0.0871
Trypanosoma cruzi Aph-1 protein, putative 0.0095 0.012 0.1015
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0036 0.5
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0245 0.0543 0.0543
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.3595 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0065 0.0036 0.0136
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0024 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0024 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0065 0.0036 0.5
Schistosoma mansoni gamma-secretase subunit aph-1 0.0245 0.0543 0.0534
Loa Loa (eye worm) STE/STE7/MEK4 protein kinase 0.017 0.033 0.033
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0024 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0361 0.0871 0.0871
Echinococcus multilocularis mitogen activated protein kinase 0.0065 0.0036 0.0026
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0065 0.0036 0.0036
Echinococcus multilocularis dual specificity mitogen activated protein 0.3595 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0024 0.0015
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0036 0.5
Trypanosoma brucei Aph-1 protein, putative 0.0095 0.012 0.1015
Echinococcus multilocularis dual specificity mitogen activated protein 0.017 0.033 0.0321
Schistosoma mansoni kinase 0.017 0.033 0.0321
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0036 0.5
Echinococcus granulosus dual specificity mitogen activated protein 0.3595 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0065 0.0036 0.0012
Brugia malayi Serine/threonine-protein kinase F42G10.2 0.017 0.033 0.033
Loa Loa (eye worm) STE/STE7/MEK7 protein kinase 0.3595 1 1
Brugia malayi hypothetical protein 0.0448 0.1114 0.1114
Loa Loa (eye worm) hypothetical protein 0.0448 0.1114 0.1114
Schistosoma mansoni protein kinase 0.3595 1 1
Leishmania major C-8 sterol isomerase-like protein 0.0361 0.0871 1
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0024 0.0015
Echinococcus multilocularis gamma secretase subunit aph 1 0.0245 0.0543 0.0534
Onchocerca volvulus 0.0448 0.1114 1
Trichomonas vaginalis CMGC family protein kinase 0.0065 0.0036 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0065 0.0036 0.0012
Echinococcus granulosus gamma secretase subunit aph 1 0.0245 0.0543 0.052

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 34.7 % Compound (30 mM) was tested in vitro for inhibitory potency against Fas-associated phosphatase-
1 binding from HFAP-10cDNA subcloned into the bluescript vector pSK-II(Stratagene) 		ChEMBL. 10464015

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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