Detailed information for compound 1438966

Basic information

Technical information
  • TDR Targets ID: 1438966
  • Name: methyl 4-[(E,4R)-2,4-dimethyl-5-(methyl-(pyri din-3-ylmethyl)amino)-5-oxo-1-(phenylmethoxyc arbonylamino)pent-2-enyl]benzoate
  • MW: 515.6 | Formula: C30H33N3O5
  • H donors: 1 H acceptors: 4 LogP: 4.51 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)c1ccc(cc1)C(/C(=C/[C@H](C(=O)N(Cc1cccnc1)C)C)/C)NC(=O)OCc1ccccc1
  • InChi: 1S/C30H33N3O5/c1-21(17-22(2)28(34)33(3)19-24-11-8-16-31-18-24)27(25-12-14-26(15-13-25)29(35)37-4)32-30(36)38-20-23-9-6-5-7-10-23/h5-18,22,27H,19-20H2,1-4H3,(H,32,36)/b21-17+/t22-,27?/m1/s1
  • InChiKey: RDSFPZAAUOHFSZ-SUVHSNFVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[(E,4R)-2,4-dimethyl-5-(methyl-(3-pyridylmethyl)amino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
  • 4-[(E,4R)-2,4-dimethyl-5-(methyl-(3-pyridylmethyl)amino)-5-oxo-1-[[oxo-(phenylmethoxy)methyl]amino]pent-2-enyl]benzoic acid methyl ester
  • 4-[(E,4R)-1-(benzyloxycarbonylamino)-5-keto-2,4-dimethyl-5-(methyl-(3-pyridylmethyl)amino)pent-2-enyl]benzoic acid methyl ester
  • SDCCGMLS-0091260.P001
  • CMLD4_000520
  • UPCMLD05ADMT002120
  • NCGC00092077-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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) hypothetical protein 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis 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
Candida albicans cytochrome P450 556 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
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
Trypanosoma brucei cytochrome P450, putative 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
Trypanosoma congolense 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
Leishmania infantum 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
Trypanosoma cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family protein 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
Leishmania donovani cytochrome p450-like protein 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
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
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.6848 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.6848 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.6848 1
Brugia malayi ecdysteroid receptor 0.0012 0.6848 0.6848
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.6848 0.6848
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.6848 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.6848 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.6848 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.6848 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0015 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.6848 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.6848 0.6848
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.6848 0.6848
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.6848 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.6848 0.6848
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.6848 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Schistosoma mansoni thyroid hormone receptor 0.0012 0.6848 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.6848 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.6848 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.6848 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.6848 0.6848
Schistosoma mansoni coup transcription factor 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.6848 0.6848
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.6848 0.6848
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.6848 0.6848
Loa Loa (eye worm) CYP4Cod1 0.0015 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.6848 1
Brugia malayi steroid hormone receptor 0.0012 0.6848 0.6848
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.4916 0.4916
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.6848 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.6848 0.6848
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.6848 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.6848 0.6848
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.6848 0.6848
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.6848 1
Brugia malayi nuclear receptor NHR-88 0.0012 0.6848 0.6848
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0015 1 1
Trypanosoma brucei cytochrome P450, putative 0.0015 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.6848 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.6848 1
Trypanosoma cruzi cytochrome P450, putative 0.0015 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.6848 0.6848
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.6848 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.6848 0.6848
Onchocerca volvulus 0.0012 0.6848 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.6848 0.6848
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.6848 1
Brugia malayi nuclear hormone receptor 0.0012 0.6848 0.6848
Schistosoma mansoni nuclear hormone receptor 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.6848 0.6848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.6848 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.6848 0.5
Brugia malayi Cytochrome P450 family protein 0.0015 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.6848 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.6848 0.6848
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.6848 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.6848 0.6848
Leishmania major cytochrome p450-like protein 0.0015 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.6848 0.6848
Loa Loa (eye worm) hypothetical protein 0.0012 0.6848 0.6848

Activities

Activity type Activity value Assay description Source Reference
Potency (ADMET) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 0.7943 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 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

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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