Detailed information for compound 1458892

Basic information

Technical information
  • TDR Targets ID: 1458892
  • Name: 2,2-dimethyl-N-[2,2,2-trichloro-1-(2,6-dimeth ylmorpholin-4-yl)ethyl]propanamide
  • MW: 345.693 | Formula: C13H23Cl3N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1OC(C)CN(C1)C(C(Cl)(Cl)Cl)NC(=O)C(C)(C)C
  • InChi: 1S/C13H23Cl3N2O2/c1-8-6-18(7-9(2)20-8)10(13(14,15)16)17-11(19)12(3,4)5/h8-10H,6-7H2,1-5H3,(H,17,19)
  • InChiKey: OBNRQIQGIHDAKK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2-dimethyl-N-[2,2,2-trichloro-1-(2,6-dimethyl-4-morpholinyl)ethyl]propanamide
  • 2,2-dimethyl-N-[2,2,2-trichloro-1-(2,6-dimethylmorpholin-4-yl)ethyl]propionamide
  • BAS 00663738
  • 2,2-Dimethyl-N-[2,2,2-trichloro-1-(2,6-dimethyl-morpholin-4-yl)-ethyl]-propionamide
  • MLS000555235
  • SMR000175734

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens trace amine associated receptor 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Echinococcus multilocularis sex peptide receptor trace amine associated receptor 1 339 aa 281 aa 17.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.042 0.6171 0.6171
Echinococcus granulosus epidermal growth factor receptor 0.0653 1 1
Schistosoma mansoni semaphorin 5-related 0.0102 0.0943 0.094
Entamoeba histolytica protein kinase domain containing protein 0.0067 0.0369 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0653 1 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0258 0.3508 0.3508
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Brugia malayi hypothetical protein 0.0102 0.0943 0.094
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0168 0.0168
Echinococcus granulosus fibroblast growth factor receptor 4 0.0133 0.146 0.146
Echinococcus multilocularis semaphorin 5B 0.0102 0.0943 0.094
Schistosoma mansoni tyrosine kinase 0.0398 0.5806 0.5804
Loa Loa (eye worm) hypothetical protein 0.0045 0.0004 0.0004
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Onchocerca volvulus 0.023 0.304 0.4443
Loa Loa (eye worm) hypothetical protein 0.0102 0.0943 0.0943
Echinococcus granulosus insulin receptor 0.0219 0.2867 0.2867
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0045 0.0004 0.5
Echinococcus granulosus plexin a4 0.0274 0.3772 0.3772
Schistosoma mansoni hypothetical protein 0.0102 0.0943 0.094
Echinococcus granulosus semaphorin 1A 0.0102 0.0943 0.0943
Schistosoma mansoni hypothetical protein 0.0102 0.0943 0.094
Echinococcus multilocularis epidermal growth factor receptor 0.0653 1 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0943 0.0943
Echinococcus granulosus neuroglian 0.0054 0.0156 0.0156
Schistosoma mansoni nephrin 0.0058 0.0222 0.0218
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0475 0.5
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0133 0.146 0.1457
Brugia malayi Sema domain containing protein 0.0102 0.0943 0.094
Loa Loa (eye worm) TK protein kinase 0.015 0.1742 0.1742
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0475 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0416 0.6109 0.6109
Loa Loa (eye worm) hypothetical protein 0.0062 0.0282 0.0282
Brugia malayi Cytochrome P450 family protein 0.0055 0.0168 0.0165
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0475 0.0472
Loa Loa (eye worm) hypothetical protein 0.0045 0.0004 0.0004
Loa Loa (eye worm) TK/ABL protein kinase 0.0258 0.3508 0.3508
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0475 0.5
Schistosoma mansoni tyrosine kinase 0.0398 0.5806 0.5804
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0223 0.2934 0.2934
Loa Loa (eye worm) hypothetical protein 0.0102 0.0943 0.0943
Schistosoma mansoni tyrosine kinase 0.042 0.6171 0.6169
Loa Loa (eye worm) hypothetical protein 0.0102 0.0943 0.0943
Schistosoma mansoni tyrosine kinase 0.042 0.6171 0.6169
Onchocerca volvulus Tyrosine kinase homolog 0.0389 0.5663 1
Schistosoma mansoni tyrosine kinase 0.0219 0.2867 0.2864
Schistosoma mansoni tyrosine kinase 0.0133 0.146 0.1457
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0045 0.0004 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.015 0.1742 0.1739
Schistosoma mansoni tyrosine kinase 0.0219 0.2867 0.2864
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0133 0.146 0.146
Loa Loa (eye worm) plexin A 0.0274 0.3772 0.3772
Brugia malayi Tyrosine-protein kinase abl-1 0.0144 0.1628 0.1625
Brugia malayi hypothetical protein 0.0102 0.0943 0.094
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0475 0.0472
Echinococcus multilocularis plexin a4 0.0274 0.3772 0.377
Brugia malayi Protein kinase domain containing protein 0.0219 0.2867 0.2864
Echinococcus granulosus roundabout 2 0.0066 0.0348 0.0348
Loa Loa (eye worm) sema domain-containing protein 0.0102 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0045 0.0004 0.0004
Schistosoma mansoni tyrosine kinase 0.0047 0.0045 0.0041
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0045 0.0004 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0118 0.1205 0.1202
Loa Loa (eye worm) hypothetical protein 0.023 0.304 0.304
Echinococcus granulosus epidermal growth factor receptor 0.042 0.6171 0.6171
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0045 0.0004 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0475 0.0472
Schistosoma mansoni tyrosine kinase 0.0255 0.3452 0.3449
Echinococcus granulosus transcription factor collier 0.0045 0.0004 0.0004
Schistosoma mansoni cell adhesion molecule 0.0048 0.0066 0.0063
Loa Loa (eye worm) hypothetical protein 0.0102 0.0943 0.0943
Schistosoma mansoni tyrosine kinase 0.0398 0.5806 0.5804
Brugia malayi Sema domain containing protein 0.0102 0.0943 0.094
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0416 0.6109 0.6108
Loa Loa (eye worm) hypothetical protein 0.0045 0.0004 0.0004
Brugia malayi Plexin repeat family protein 0.023 0.304 0.3037
Schistosoma mansoni plexin 0.023 0.304 0.3037
Echinococcus granulosus twitchin 0.0054 0.0156 0.0156
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0258 0.3508 0.3505
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0475 0.0475
Trichomonas vaginalis Clan MA, family M8, leishmanolysin-like metallopeptidase 0.0045 0.0004 0.5
Echinococcus multilocularis neuroglian 0.0054 0.0156 0.0152
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0004 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0223 0.2934 0.2931
Loa Loa (eye worm) hypothetical protein 0.0128 0.1368 0.1368
Echinococcus multilocularis roundabout 2 0.0066 0.0348 0.0345
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0475 0.5
Loa Loa (eye worm) hypothetical protein 0.0062 0.0282 0.0282
Echinococcus multilocularis 0.0286 0.3968 0.3965
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0475 0.5
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0133 0.146 0.1457
Echinococcus multilocularis epidermal growth factor receptor 0.042 0.6171 0.6169
Schistosoma mansoni plexin 0.0128 0.1368 0.1365
Echinococcus multilocularis insulin receptor 0.0219 0.2867 0.2864
Onchocerca volvulus 0.035 0.5015 0.8629
Echinococcus multilocularis hypothetical protein 0.0102 0.0943 0.094
Echinococcus granulosus exocyst complex component 2 0.0045 0.0004 0.0004
Entamoeba histolytica tyrosin kinase, putative 0.0067 0.0369 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.1095 0.1095
Echinococcus granulosus semaphorin 5B 0.0102 0.0943 0.0943
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0475 0.5
Schistosoma mansoni tyrosine kinase 0.0653 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0219 0.2867 0.2867
Brugia malayi plexin A 0.0274 0.3772 0.377
Echinococcus multilocularis tyrosine protein kinase Abl 0.0118 0.1205 0.1202
Schistosoma mansoni hypothetical protein 0.0128 0.1368 0.1365
Loa Loa (eye worm) hypothetical protein 0.0102 0.0943 0.0943
Loa Loa (eye worm) sema domain-containing protein 0.0102 0.0943 0.0943

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-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) = 8.912509381 uM 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) = 14.12537545 uM 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
EC50 (functional) = 3.823 uM PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) = 21.642 uM PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 17.7828 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
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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.
 
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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