Detailed information for compound 1330124

Basic information

Technical information
  • TDR Targets ID: 1330124
  • Name: N-[2,2,2-trichloro-1-[(2-methoxyphenyl)amino] ethyl]butanamide
  • MW: 339.645 | Formula: C13H17Cl3N2O2
  • H donors: 2 H acceptors: 1 LogP: 4.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)NC(C(Cl)(Cl)Cl)Nc1ccccc1OC
  • InChi: 1S/C13H17Cl3N2O2/c1-3-6-11(19)18-12(13(14,15)16)17-9-7-4-5-8-10(9)20-2/h4-5,7-8,12,17H,3,6H2,1-2H3,(H,18,19)
  • InChiKey: YZUAXSLJGKICIQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2,2,2-trichloro-1-[(2-methoxyphenyl)amino]ethyl]butyramide
  • BAS 00133093
  • MLS000552399
  • SMR000173928
  • N-[2,2,2-Trichloro-1-(2-methoxy-phenylamino)-ethyl]-butyramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 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) cytochrome P450 family protein 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 gambiense cytochrome P450, putative 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 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
Trypanosoma brucei cytochrome P450, putative 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) hypothetical 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
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans cytochrome P450 556 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
Brugia malayi Cytochrome P450 family protein 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
Brugia malayi Cytochrome P450 family protein 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
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Candida albicans cytochrome P450 56 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
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
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
Leishmania major cytochrome p450-like protein 0.0028 0.0217 0.5
Schistosoma mansoni fatty acid binding protein 0.0077 0.1315 1
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1027 0.126
Echinococcus multilocularis fatty acid binding protein FABP2 0.0077 0.1315 0.1315
Brugia malayi Cytochrome P450 family protein 0.0028 0.0217 0.0267
Brugia malayi Cytochrome P450 family protein 0.0063 0.1006 0.1235
Brugia malayi RNA binding protein 0.0064 0.1027 0.126
Echinococcus multilocularis neuropeptide s receptor 0.0468 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0384 0.8146 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0217 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0217 0.0267
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1027 0.781
Loa Loa (eye worm) hypothetical protein 0.0376 0.7959 0.977
Echinococcus multilocularis fatty acid binding protein FABP2 0.0077 0.1315 0.1315
Loa Loa (eye worm) cytochrome P450 family protein 0.0063 0.1006 0.1235
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0217 0.0267
Loa Loa (eye worm) RNA binding protein 0.0064 0.1027 0.126
Schistosoma mansoni fatty acid binding protein 0.0077 0.1315 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0217 0.0267
Brugia malayi nuclear hormone receptor 0.0384 0.8146 1
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0217 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1027 0.781
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1027 0.781
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1027 0.126
Echinococcus granulosus neuropeptide receptor A26 0.0468 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0468 1 1
Brugia malayi Lipocalin / cytosolic fatty-acid binding protein family protein 0.0077 0.1315 0.1614
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1027 0.1027
Loa Loa (eye worm) lipocalin/cytosolic fatty-acid binding protein family protein 0.0077 0.1315 0.1614
Echinococcus granulosus fatty acid binding protein FABP2 0.0077 0.1315 0.1315
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0394 0.8356 1
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0217 0.0267
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0217 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1027 0.781
Echinococcus granulosus fatty acid binding protein FABP2 0.0077 0.1315 0.1315
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1027 0.781
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0217 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1027 0.126
Brugia malayi TAR-binding protein 0.0064 0.1027 0.126
Echinococcus granulosus tar DNA binding protein 0.0064 0.1027 0.1027

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-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.794328235 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
AC50 (functional) = 5.623413252 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-cyp3a4 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-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] 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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