Detailed information for compound 1251201

Basic information

Technical information
  • TDR Targets ID: 1251201
  • Name: (Z)-3-dimethylamino-1-(4-methoxyphenyl)but-2- en-1-one
  • MW: 219.28 | Formula: C13H17NO2
  • H donors: 0 H acceptors: 1 LogP: 2.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)/C=C(\N(C)C)/C
  • InChi: 1S/C13H17NO2/c1-10(14(2)3)9-13(15)11-5-7-12(16-4)8-6-11/h5-9H,1-4H3/b10-9-
  • InChiKey: DJUXTNBTJAWVTB-KTKRTIGZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000326791
  • SMR000179345
  • ZINC04091998
  • 2P-747
  • (Z)-3-(dimethylamino)-1-(4-methoxyphenyl)-2-buten-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical 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
Trypanosoma cruzi 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
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi 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
Candida albicans cytochrome P450 56 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense cytochrome P450, putative 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) 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
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum cytochrome p450-like 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 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 cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
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 %
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus tar DNA binding protein 0.0076 0.2572 0.3233
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.098 0.1271
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0019 0.0119 0.5
Echinococcus granulosus dna polymerase kappa 0.0044 0.1215 0.1444
Plasmodium vivax hypothetical protein, conserved 0.0039 0.098 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.2572 0.3337
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.031 0.1743
Loa Loa (eye worm) hypothetical protein 0.0039 0.098 0.1271
Mycobacterium tuberculosis Conserved protein 0.0039 0.098 0.0871
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.117 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1677 0.2052
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.098 0.8063
Trichomonas vaginalis sucrase-isomaltase, putative 0.0043 0.117 0.9631
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1677 0.2052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1677 0.2052
Brugia malayi Cytochrome P450 family protein 0.0036 0.0845 0.1096
Echinococcus multilocularis neutral alpha glucosidase AB 0.0043 0.117 0.1385
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.098 0.1271
Schistosoma mansoni alpha-glucosidase 0.0168 0.6538 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.031 0.2553
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Mycobacterium ulcerans lipase LipD 0.0039 0.098 0.7852
Schistosoma mansoni alpha-glucosidase 0.0168 0.6538 1
Leishmania major DNA polymerase kappa, putative 0.0023 0.0285 0.2438
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.1215 1
Trypanosoma brucei DNA polymerase IV, putative 0.0044 0.1215 1
Trypanosoma brucei DNA polymerase IV, putative 0.0037 0.0908 0.7475
Mycobacterium tuberculosis Conserved protein 0.0039 0.098 0.0871
Leishmania major cytochrome p450-like protein 0.0023 0.031 0.265
Onchocerca volvulus 0.0039 0.098 0.2352
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.1215 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.098 0.8063
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.031 0.2553
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.098 0.134
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.098 0.1134
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1677 0.2175
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.098 0.7852
Echinococcus granulosus neutral alpha glucosidase AB 0.0043 0.117 0.1385
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.117 0.9631
Loa Loa (eye worm) hypothetical protein 0.0039 0.098 0.1271
Loa Loa (eye worm) cytochrome P450 family protein 0.0036 0.0845 0.1096
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0285 0.2348
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.098 0.8063
Onchocerca volvulus 0.0039 0.098 0.2352
Leishmania major alpha glucosidase II subunit, putative 0.0043 0.117 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0751 0.0974
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.098 0.8063
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1677 0.2052
Brugia malayi TAR-binding protein 0.0076 0.2572 0.3337
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Brugia malayi beta-lactamase family protein 0.0039 0.098 0.1271
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0076 0.0629
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0285 0.0168
Mycobacterium ulcerans DNA polymerase IV 0.0044 0.1215 1
Schistosoma mansoni alpha glucosidase 0.0043 0.117 0.1637
Echinococcus multilocularis dna polymerase kappa 0.0044 0.1215 0.1444
Mycobacterium tuberculosis Probable lipase LipE 0.0039 0.098 0.0871
Brugia malayi polk-prov protein 0.0034 0.0751 0.0974
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1677 0.2175
Echinococcus granulosus lysosomal alpha glucosidase 0.0196 0.7708 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.098 0.1271
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.098 0.1134
Onchocerca volvulus 0.0113 0.4165 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.117 0.9631
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.1215 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.031 0.0402
Loa Loa (eye worm) beta-lactamase 0.0039 0.098 0.1271
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2572 0.3822
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0076 0.0629
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.117 0.9631
Brugia malayi Glycosyl hydrolases family 31 protein 0.0043 0.117 0.1518
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.098 0.8063
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2572 0.3822
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1677 0.2427
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1677 0.2427
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.117 0.9631
Trypanosoma brucei DNA polymerase kappa, putative 0.0018 0.0076 0.0629
Giardia lamblia DINP protein human, muc B family 0.0023 0.0285 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.098 0.8063
Loa Loa (eye worm) CYP4Cod1 0.0023 0.031 0.0402
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2572 0.3337
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0039 0.098 0.0871
Mycobacterium ulcerans hypothetical protein 0.0039 0.098 0.7852
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.098 0.8063
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0043 0.117 0.1518
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0196 0.7708 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1677 0.2427
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0039 0.098 0.0871
Trichomonas vaginalis ferritin, putative 0.0019 0.0119 0.0981
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0285 0.2438
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0751 0.618
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.098 0.7852
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.117 0.9631
Brugia malayi Glycosyl hydrolases family 31 protein 0.0196 0.7708 1
Brugia malayi beta-lactamase family protein 0.0039 0.098 0.1271
Brugia malayi beta-lactamase 0.0039 0.098 0.1271
Mycobacterium tuberculosis Conserved protein 0.0039 0.098 0.0871
Echinococcus multilocularis lysosomal alpha glucosidase 0.0196 0.7708 1
Treponema pallidum bacterioferrin (TpF1) 0.0019 0.0119 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.117 0.9631
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.031 0.0402
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2572 0.3337
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.098 0.8063
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2572 0.3822
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2572 0.3337
Mycobacterium ulcerans beta-lactamase 0.0039 0.098 0.7852
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.1215 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.098 0.1271
Trichomonas vaginalis alpha-glucosidase, putative 0.0043 0.117 0.9631
Brugia malayi Cytochrome P450 family protein 0.0023 0.031 0.0402
Onchocerca volvulus 0.0039 0.098 0.2352
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0043 0.117 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2572 0.3822
Leishmania major hypothetical protein, conserved 0.0039 0.098 0.8372
Trypanosoma brucei DNA polymerase kappa, putative 0.0044 0.1215 1
Trypanosoma brucei unspecified product 0.0037 0.0908 0.7475
Echinococcus multilocularis lysosomal alpha glucosidase 0.0196 0.7708 1
Trichomonas vaginalis esterase, putative 0.0039 0.098 0.8063
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0044 0.1215 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.098 0.1271
Trichomonas vaginalis maltase-glucoamylase, putative 0.0043 0.117 0.9631
Trichomonas vaginalis DNA polymerase eta, putative 0.0044 0.1215 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.098 0.1271
Trypanosoma brucei cytochrome P450, putative 0.0023 0.031 0.2553
Mycobacterium tuberculosis Probable hydrolase 0.0039 0.098 0.0871
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.098 0.134
Mycobacterium leprae conserved hypothetical protein 0.0039 0.098 1
Mycobacterium tuberculosis Probable esterase LipL 0.0039 0.098 0.0871
Echinococcus multilocularis tar DNA binding protein 0.0076 0.2572 0.3233
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0043 0.117 0.9631
Mycobacterium tuberculosis Probable lipase LipD 0.0039 0.098 0.0871
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.031 0.0402
Schistosoma mansoni tar DNA-binding protein 0.0076 0.2572 0.3822
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0043 0.117 1
Brugia malayi RNA binding protein 0.0076 0.2572 0.3337
Mycobacterium ulcerans DNA polymerase IV 0.0044 0.1215 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.098 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.117 0.9631
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0039 0.098 0.0871
Trypanosoma cruzi DNA polymerase kappa, putative 0.0044 0.1215 1
Trypanosoma brucei glucosidase, putative 0.0043 0.117 0.9631
Trypanosoma brucei DNA polymerase kappa, putative 0.0034 0.0751 0.618

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) 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) = 3.548133892 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
AC50 (functional) = 5.011872336 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) = 11.22018454 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
Potency (functional) 0.1472 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) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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