Detailed information for compound 1345230

Basic information

Technical information
  • TDR Targets ID: 1345230
  • Name: 1-[2-(4-methylphenyl)ethyl]-N-(2-morpholin-4- ylethyl)-5-oxopyrrolidine-3-carboxamide
  • MW: 359.463 | Formula: C20H29N3O3
  • H donors: 1 H acceptors: 2 LogP: 0.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CC(=O)N(C1)CCc1ccc(cc1)C)NCCN1CCOCC1
  • InChi: 1S/C20H29N3O3/c1-16-2-4-17(5-3-16)6-8-23-15-18(14-19(23)24)20(25)21-7-9-22-10-12-26-13-11-22/h2-5,18H,6-15H2,1H3,(H,21,25)
  • InChiKey: LTXBUFVNCUTNQQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(4-methylphenyl)ethyl]-N-(2-morpholinoethyl)-5-oxo-pyrrolidine-3-carboxamide
  • 1-[2-(4-methylphenyl)ethyl]-N-(2-morpholinoethyl)-5-oxo-3-pyrrolidinecarboxamide
  • 5-keto-1-[2-(4-methylphenyl)ethyl]-N-(2-morpholinoethyl)pyrrolidine-3-carboxamide
  • 1-[2-(4-methylphenyl)ethyl]-N-(2-morpholin-4-ylethyl)-5-oxo-pyrrolidine-3-carboxamide
  • MLS000046496
  • SMR000032507
  • VT-00603227

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0151 0.0093 0.0079
Schistosoma mansoni acetyl-CoA carboxylase 0.4306 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4306 1 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0151 0.0093 0.0072
Echinococcus multilocularis Biotin lipoyl attachment 0.0151 0.0093 0.0093
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4306 1 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0583 0.1125 0.1041
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.164 0.3644 0.3644
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3116 0.7163 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0093 0.0079
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0583 0.1125 0.1106
Echinococcus granulosus Biotin lipoyl attachment 0.0151 0.0093 0.0093
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0583 0.1125 0.3233
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0371 0.0618 0.1476
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0151 0.0093 0.0093
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0583 0.1125 0.1041
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0583 0.1125 0.2905
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0583 0.1125 0.2905
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0151 0.0093 0.0093
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.164 0.3644 0.363
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0583 0.1125 0.1041
Schistosoma mansoni pyruvate carboxylase 0.164 0.3644 0.363
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0151 0.0093 0.0072
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0583 0.1125 0.172
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.0139 0.0139
Leishmania major carboxylase, putative 0.164 0.3644 0.3584
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0583 0.1125 0.1125
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.164 0.3644 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0734 0.1485 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.164 0.3644 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.164 0.3644 0.3584
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.164 0.3644 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0371 0.0618 0.0742
Schistosoma mansoni hypothetical protein 0.0205 0.0222 0.02
Leishmania major acetyl-CoA carboxylase, putative 0.4306 1 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0093 0.0079
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.164 0.3644 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.164 0.3644 0.5922
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0583 0.1125 0.1041
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0583 0.1125 0.2905
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.4155 0.964 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0151 0.0093 0.0072
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0151 0.0093 0.0072
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.164 0.3644 0.3644
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.164 0.3644 0.5922
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0151 0.0093 0.0093
Leishmania major carbamoyl-phosphate synthase, putative 0.0371 0.0618 0.0529
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0371 0.0618 0.0529
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0151 0.013
Trypanosoma brucei acetyl-CoA carboxylase 0.4306 1 1
Toxoplasma gondii pyruvate carboxylase 0.164 0.3644 0.3584
Echinococcus granulosus geminin 0.0205 0.0222 0.0222
Loa Loa (eye worm) acetyltransferase 0.0175 0.0151 0.0139
Brugia malayi Carboxyl transferase domain containing protein 0.4155 0.964 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0151 0.0151
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0583 0.1125 0.2905
Schistosoma mansoni hypothetical protein 0.0205 0.0222 0.02
Echinococcus multilocularis geminin 0.0205 0.0222 0.0222
Chlamydia trachomatis biotin carboxylase 0.1489 0.3285 1
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.0139 0.0139
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.164 0.3644 0.3584
Trypanosoma brucei unspecified product 0.1078 0.2305 0.2232
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0017 0.0017
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0151 0.0093 0.0079
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0583 0.1125 0.2905
Toxoplasma gondii carbamoylphosphate synthetase 0.0371 0.0618 0.0529
Trypanosoma cruzi acetyl-CoA carboxylase 0.2666 0.609 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0371 0.0618 0.0597
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0583 0.1125 0.2905
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0583 0.1125 0.2905
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0371 0.0618 0.0874
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3116 0.7163 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0583 0.1125 0.2905
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0371 0.0618 0.0742
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0371 0.0618 0.0597
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0583 0.1125 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.164 0.3644 0.363
Treponema pallidum pyruvate carboxylase subunit B 0.0151 0.0093 0.5
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0583 0.1125 0.2905
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0583 0.1125 0.1125
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4306 1 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0093 0.0079
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.164 0.3644 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0371 0.0618 0.0597
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0139 0.0139
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.164 0.3644 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.164 0.3644 1
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0151 0.0093 0.0093
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0583 0.1125 0.2905
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0583 0.1125 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0583 0.1125 0.172
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0017 0.0017
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0371 0.0618 0.1476
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0583 0.1125 0.172
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0734 0.1485 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0371 0.0618 0.0874
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0151 0.0139
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.164 0.3644 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0151 0.0093 0.0079
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.164 0.3644 0.3584

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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