Detailed information for compound 513434

Basic information

Technical information
  • TDR Targets ID: 513434
  • Name: 6-[6-(4-cyclohexylphenyl)-4-methyl-2-oxo-5-ph enylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl ]hexanoic acid
  • MW: 518.644 | Formula: C31H38N2O5
  • H donors: 2 H acceptors: 4 LogP: 5.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCCCCN1C(=O)NC(C(=C1C)C(=O)OCc1ccccc1)c1ccc(cc1)C1CCCCC1
  • InChi: 1S/C31H38N2O5/c1-22-28(30(36)38-21-23-11-5-2-6-12-23)29(32-31(37)33(22)20-10-4-9-15-27(34)35)26-18-16-25(17-19-26)24-13-7-3-8-14-24/h2,5-6,11-12,16-19,24,29H,3-4,7-10,13-15,20-21H2,1H3,(H,32,37)(H,34,35)
  • InChiKey: PAIUIWKTTZGIDG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[5-benzyloxycarbonyl-6-(4-cyclohexylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]hexanoic acid
  • 6-[5-carbobenzoxy-6-(4-cyclohexylphenyl)-2-keto-4-methyl-1,6-dihydropyrimidin-3-yl]hexanoic acid
  • 6-[4-(4-cyclohexylphenyl)-6-methyl-2-oxo-5-(phenylmethoxycarbonyl)-3,4-dihydropyrimidin-1-yl]hexanoic acid
  • 6-[4-(4-cyclohexylphenyl)-6-methyl-2-oxo-5-[oxo-(phenylmethoxy)methyl]-3,4-dihydropyrimidin-1-yl]hexanoic acid
  • 6-[5-(benzyloxycarbonyl)-4-(4-cyclohexylphenyl)-2-keto-6-methyl-3,4-dihydropyrimidin-1-yl]hexanoic acid
  • NCGC00092170-01
  • SDCCGMLS-0091233.P001
  • CMLD4_000561
  • UPCMLD06ADMT003116

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 galactosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma congolense 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
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical 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
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Brugia malayi 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
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma cruzi 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
Loa Loa (eye worm) CYP4Cod1 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania donovani cytochrome p450-like 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
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Leishmania mexicana cytochrome p450-like 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
Echinococcus granulosus tar DNA binding protein 0.0061 0.015 0.0494
Schistosoma mansoni rab6-interacting 0.0096 0.0452 0.1154
Echinococcus granulosus Polycystic kidney disease protein 0.0096 0.0452 0.1487
Leishmania major carbonic anhydrase family protein, putative 0.049 0.3915 0.5
Schistosoma mansoni hypothetical protein 0.0096 0.0452 0.1154
Echinococcus granulosus lipoxygenase domain containing protein 0.0096 0.0452 0.1487
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0696 0.1779
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.0944 0.79 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0096 0.0452 0.5
Echinococcus multilocularis tar DNA binding protein 0.0061 0.015 0.0494
Schistosoma mansoni hypothetical protein 0.007 0.0221 0.0565
Echinococcus multilocularis lipoxygenase domain containing protein 0.0096 0.0452 0.1487
Schistosoma mansoni tar DNA-binding protein 0.0061 0.015 0.0383
Trichomonas vaginalis conserved hypothetical protein 0.1183 1 1
Brugia malayi Melibiase family protein 0.0082 0.0335 0.7406
Schistosoma mansoni carbonic anhydrase 0.049 0.3915 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.049 0.3915 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.015 0.0383
Onchocerca volvulus 0.0198 0.1351 1
Onchocerca volvulus 0.0096 0.0452 0.2372
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0468 0.3721 0.3344
Onchocerca volvulus Putative sulfate transporter 0.0198 0.1351 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0085 0.0355 0.1169
Echinococcus granulosus jun protein 0.0085 0.0355 0.1169
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0696 0.1779
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0085 0.0355 0.1169
Entamoeba histolytica carbonic anhydrase, putative 0.049 0.3915 0.5
Echinococcus granulosus lipoxygenase domain containing protein 0.0096 0.0452 0.1487
Echinococcus multilocularis jun protein 0.0085 0.0355 0.1169
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0335 0.0854
Brugia malayi TAR-binding protein 0.0061 0.015 0.3321
Echinococcus multilocularis RUN 0.0096 0.0452 0.1487
Brugia malayi bZIP transcription factor family protein 0.0085 0.0355 0.7864
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.0696 0.2292
Schistosoma mansoni tar DNA-binding protein 0.0061 0.015 0.0383
Schistosoma mansoni polycystin 1-related 0.0096 0.0452 0.1154
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0696 0.1779
Loa Loa (eye worm) hypothetical protein 0.0096 0.0452 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.039 0.3038 1
Brugia malayi Doublecortin family protein 0.0096 0.0452 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.0696 0.1779
Schistosoma mansoni tar DNA-binding protein 0.0061 0.015 0.0383
Schistosoma mansoni lipoxygenase 0.039 0.3038 0.7759
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.0696 0.2292
Plasmodium falciparum LCCL domain-containing protein 0.0096 0.0452 0.5
Brugia malayi RNA binding protein 0.0061 0.015 0.3321
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.015 0.3321
Loa Loa (eye worm) hypothetical protein 0.0082 0.0335 0.7406
Brugia malayi hypothetical protein 0.0096 0.0452 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.0696 0.2292
Toxoplasma gondii melibiase subfamily protein 0.0124 0.0696 0.5
Schistosoma mansoni loxhd1 0.0096 0.0452 0.1154
Loa Loa (eye worm) doublecortin family protein 0.0096 0.0452 1
Schistosoma mansoni jun-related protein 0.007 0.0221 0.0565
Brugia malayi hypothetical protein 0.0096 0.0452 1
Trichomonas vaginalis conserved hypothetical protein 0.1183 1 1
Mycobacterium ulcerans carbonic anhydrase 0.049 0.3915 0.3571
Schistosoma mansoni tar DNA-binding protein 0.0061 0.015 0.0383
Loa Loa (eye worm) TAR-binding protein 0.0061 0.015 0.3321
Loa Loa (eye worm) hypothetical protein 0.0096 0.0452 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.0306 0.6778
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0251 0.1815 0.031
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.015 0.3321
Echinococcus granulosus RUN 0.0096 0.0452 0.1487
Schistosoma mansoni lipoxygenase 0.0218 0.1523 0.389
Loa Loa (eye worm) RNA binding protein 0.0061 0.015 0.3321
Echinococcus multilocularis lipoxygenase domain containing protein 0.0096 0.0452 0.1487
Brugia malayi hypothetical protein 0.0064 0.0172 0.3811
Onchocerca volvulus 0.0096 0.0452 0.2372
Echinococcus granulosus arachidonate 5 lipoxygenase 0.039 0.3038 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0096 0.0452 0.1487
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.0335 0.0854
Schistosoma mansoni rab6-interacting 0.0096 0.0452 0.1154

Activities

Activity type Activity value Assay description Source Reference
Fold change (binding) = -2.4 Inhibition of SV40 T antigen-stimulated Hsp70 ATPase in yeast assessed as ATP hydrolysis relative to control ChEMBL. 18164205
Fold change (binding) = 1.1 Inhibition of yeast Hsp70 ATPase assessed as ATP hydrolysis relative to control ChEMBL. 18164205
GI50 (functional) > 50 uM Antiproliferative activity against human SK-BR3 cells after 96 hrs by MTS assay ChEMBL. 18164205
GI50 (functional) > 50 uM Antiproliferative activity against human SK-BR3 cells after 96 hrs by MTS assay ChEMBL. 18164205
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 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) 7.9433 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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

1 literature reference was collected for this gene.

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