Detailed information for compound 1345899

Basic information

Technical information
  • TDR Targets ID: 1345899
  • Name: methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenylp ropan-2-yl]amino]-2,4-dimethyl-5-oxo-1-(pheny lmethoxycarbonylamino)pent-2-enyl]benzoate
  • MW: 544.638 | Formula: C32H36N2O6
  • H donors: 3 H acceptors: 4 LogP: 5.25 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](NC(=O)[C@@H](/C=C(/C(c1ccc(cc1)C(=O)OC)NC(=O)OCc1ccccc1)\C)C)Cc1ccccc1
  • InChi: 1S/C32H36N2O6/c1-22(18-23(2)30(36)33-28(20-35)19-24-10-6-4-7-11-24)29(26-14-16-27(17-15-26)31(37)39-3)34-32(38)40-21-25-12-8-5-9-13-25/h4-18,23,28-29,35H,19-21H2,1-3H3,(H,33,36)(H,34,38)/b22-18+/t23-,28-,29?/m1/s1
  • InChiKey: VPJVGGBYUIQWFV-DRENCODWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[(E,4R)-5-[[(1R)-1-(hydroxymethyl)-2-phenyl-ethyl]amino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
  • 4-[(E,4R)-5-[[(1R)-1-(hydroxymethyl)-2-phenylethyl]amino]-2,4-dimethyl-5-oxo-1-[[oxo-(phenylmethoxy)methyl]amino]pent-2-enyl]benzoic acid methyl ester
  • 4-[(E,4R)-5-[[(1R)-1-(benzyl)-2-hydroxy-ethyl]amino]-1-(benzyloxycarbonylamino)-5-keto-2,4-dimethyl-pent-2-enyl]benzoic acid methyl ester
  • methyl 4-[(E,4R)-5-[[(2R)-1-hydroxy-3-phenyl-propan-2-yl]amino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
  • UPCMLD05ADMT002148
  • CMLD4_000505
  • NCGC00092093-01
  • SDCCGMLS-0091288.P001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei carbonic anhydrase-like protein 0.0132 0.4529 1
Echinococcus granulosus carbonic anhydrase II 0.0132 0.4529 0.5938
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0159 0.0159
Toxoplasma gondii hypothetical protein 0.003 0.0729 0.5
Echinococcus multilocularis serine:threonine protein kinase:endoribonuclease 0.0202 0.713 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0729 0.058
Loa Loa (eye worm) hypothetical protein 0.003 0.0729 0.0729
Loa Loa (eye worm) carbonic anhydrase 3 0.0132 0.4529 0.4529
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0132 0.4529 1
Loa Loa (eye worm) IRE protein kinase 0.0202 0.713 0.713
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0132 0.4529 0.4529
Brugia malayi Ribonuclease 2-5A family protein 0.0202 0.713 0.7083
Loa Loa (eye worm) hypothetical protein 0.003 0.0729 0.0729
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0132 0.4529 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.003 0.0729 0.0729
Echinococcus granulosus serine:threonine protein kinase:endoribonuclease 0.0202 0.713 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0132 0.4529 0.4441
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 0.0159 0.0159
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0132 0.4529 0.4441
Loa Loa (eye worm) hypothetical protein 0.003 0.0729 0.0729
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.3464 0.7196
Trichomonas vaginalis serine threonine-protein kinase, putative 0.0103 0.344 0.5
Plasmodium falciparum carbonic anhydrase 0.003 0.0729 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0132 0.4529 1
Leishmania major carbonic anhydrase-like protein 0.0132 0.4529 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.003 0.0729 0.058
Echinococcus multilocularis carbonic anhydrase II 0.0132 0.4529 0.5938
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 1 1
Entamoeba histolytica protein kinase, putative 0.0202 0.713 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0729 0.058
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.344 0.5
Loa Loa (eye worm) CYP4Cod1 0.0015 0.0159 0.0159
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 0.0159 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.003 0.0729 0.058
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0132 0.4529 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.003 0.0729 0.058
Entamoeba histolytica protein kinase, putative 0.0202 0.713 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] 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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