Detailed information for compound 1432661

Basic information

Technical information
  • TDR Targets ID: 1432661
  • Name: 4-(3-methoxyphenyl)-N-(3-methylphenyl)piperaz ine-1-carbothioamide
  • MW: 341.47 | Formula: C19H23N3OS
  • H donors: 0 H acceptors: 0 LogP: 4.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)N1CCN(CC1)C(=Nc1cccc(c1)C)S
  • InChi: 1S/C19H23N3OS/c1-15-5-3-6-16(13-15)20-19(24)22-11-9-21(10-12-22)17-7-4-8-18(14-17)23-2/h3-8,13-14H,9-12H2,1-2H3,(H,20,24)
  • InChiKey: XTXJVQKYDXJPOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(3-methoxyphenyl)-N-(3-methylphenyl)-1-piperazinecarbothioamide
  • Oprea1_737253
  • 4-(3-Methoxy-phenyl)-piperazine-1-carbothioic acid m-tolylamide
  • ASN 04935890
  • MLS000555657
  • SMR000172977
  • ZINC00414643

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 cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma 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
Trypanosoma brucei gambiense 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) cytochrome P450 family protein 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
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_126582 All targets in OG5_126582
Leishmania infantum cytochrome p450-like protein 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
Leishmania braziliensis cytochrome p450-like protein 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
Candida albicans cytochrome P450 556 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 cruzi cytochrome P450, putative 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
Brugia malayi Cytochrome P450 family 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
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
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 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) hypothetical protein 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 Cytochrome P450 family 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
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 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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0336 0.0336
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0336 0.0336
Loa Loa (eye worm) CYP4Cod1 0.0023 0.2653 0.2653
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0013 0.0464 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0013 0.0464 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0336 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.2653 1
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0013 0.0464 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0013 0.0464 0.5
Echinococcus multilocularis 0.0013 0.0464 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0013 0.0464 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0336 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.2653 0.2398
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0336 0.5
Brugia malayi cytochrome P450 0.0013 0.0464 0.0132
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2653 0.2653
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 1 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0013 0.0464 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.2653 0.2653
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0336 0.0336
Leishmania major cytochrome p450-like protein 0.0023 0.2653 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0013 0.0464 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0336 0.0336
Toxoplasma gondii cytochrome p450 superfamily protein 0.0013 0.0464 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2653 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0013 0.0464 0.5
Brugia malayi Cytochrome P450 family protein 0.0023 0.2653 0.2398
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Brugia malayi Cytochrome P450 family protein 0.0013 0.0464 0.0132
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0013 0.0464 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0013 0.0464 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0013 0.0464 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0013 0.0464 0.5
Trypanosoma brucei cytochrome P450, putative 0.0023 0.2653 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0336 0.0336
Echinococcus granulosus cytochrome P450 2K1 0.0013 0.0464 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0013 0.0464 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0013 0.0464 0.5
Loa Loa (eye worm) cytochrome P450 0.0013 0.0464 0.0464
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0013 0.0464 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0336 0.0336
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0013 0.0464 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0013 0.0464 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.2653 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0013 0.0464 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Onchocerca volvulus 0.0012 0.0336 0.5
Mycobacterium leprae putative cytochrome p450 0.0013 0.0464 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0013 0.0464 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0013 0.0464 0.5
Schistosoma mansoni cytochrome P450 0.0013 0.0464 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Loa Loa (eye worm) hypothetical protein 0.0012 0.0336 0.0336
Mycobacterium leprae Conserved hypothetical protein 0.0013 0.0464 0.5
Schistosoma mansoni hypothetical protein 0.0013 0.0464 1

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-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) = 3.548133892 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) = 3.548133892 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) = 7.943282347 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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) 22.3872 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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.
 
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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