Detailed information for compound 1383496

Basic information

Technical information
  • TDR Targets ID: 1383496
  • Name: 3-methyl-N-(4-methyl-2-morpholin-4-ylquinolin -6-yl)-4-(3-methylphenyl)piperazine-1-carboth ioamide
  • MW: 475.649 | Formula: C27H33N5OS
  • H donors: 0 H acceptors: 1 LogP: 5.25 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)N1CCN(CC1C)C(=Nc1ccc2c(c1)c(C)cc(n2)N1CCOCC1)S
  • InChi: 1S/C27H33N5OS/c1-19-5-4-6-23(15-19)32-10-9-31(18-21(32)3)27(34)28-22-7-8-25-24(17-22)20(2)16-26(29-25)30-11-13-33-14-12-30/h4-8,15-17,21H,9-14,18H2,1-3H3,(H,28,34)
  • InChiKey: XCWUCDWPCLCBIL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-methyl-N-(4-methyl-2-morpholino-6-quinolyl)-4-(3-methylphenyl)piperazine-1-carbothioamide
  • 3-methyl-N-(4-methyl-2-morpholino-6-quinolyl)-4-(3-methylphenyl)-1-piperazinecarbothioamide
  • 3-methyl-N-(4-methyl-2-morpholin-4-yl-quinolin-6-yl)-4-(3-methylphenyl)piperazine-1-carbothioamide
  • MLS000730719
  • SMR000309094

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Trypanosoma cruzi hypothetical protein, conserved 0.0023 0 0.5
Leishmania major hypothetical protein, conserved 0.0023 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0023 0 0.5
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0193 0.0521
Loa Loa (eye worm) hypothetical protein 0.0377 0.3706 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2748 0.3243
Schistosoma mansoni hypothetical protein 0.0041 0.0193 0.0228
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Leishmania major calcium/potassium channel (CAKC), putative 0.0023 0 0.5
Giardia lamblia Hypothetical protein 0.0023 0 0.5
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0354 0.3468 0.936
Trypanosoma cruzi calcium-activated potassium channel, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.2748 0.7416
Schistosoma mansoni hypothetical protein 0.0205 0.1902 0.2244
Trypanosoma brucei calcium/potassium channel (CAKC), putative 0.0023 0 0.5
Leishmania major hypothetical protein, conserved 0.0023 0 0.5
Toxoplasma gondii ion channel protein 0.0023 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0392 0.1058
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8475 0.8475
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.0023 0 0.5
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.0377 0.3706 0.3706
Echinococcus multilocularis geminin 0.0205 0.1902 0.1902
Echinococcus granulosus Two pore potassium channel protein sup 9 0.0377 0.3706 0.4373
Mycobacterium ulcerans transmembrane cation transporter 0.0023 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0372 0.1003
Plasmodium falciparum potassium channel 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0377 0.3706 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0392 0.1058
Trypanosoma cruzi ion transport protein, putative 0.0023 0 0.5
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.0023 0 0.5
Leishmania major potassium channel subunit-like protein 0.0023 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0058 0.0372 0.0438
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1902 0.2244
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0392 0.1058
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0023 0 0.5
Leishmania major ion transport protein-like protein 0.0023 0 0.5
Plasmodium vivax potassium channel, putative 0.0023 0 0.5
Echinococcus granulosus geminin 0.0205 0.1902 0.2244
Plasmodium vivax potassium channel, putative 0.0023 0 0.5
Plasmodium falciparum potassium channel 0.0023 0 0.5
Schistosoma mansoni twik family of potassium channels-related 0.0377 0.3706 0.4373
Trypanosoma cruzi ion transport protein, putative 0.0023 0 0.5
Trypanosoma brucei calcium-activated potassium channel, putative 0.0023 0 0.5
Mycobacterium ulcerans ion transport protein 0.0023 0 0.5
Trypanosoma cruzi calcium-activated potassium channel, putative 0.0023 0 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 38. C. elegans sup-9 ortholog 0.0377 0.3706 1
Toxoplasma gondii ion channel protein 0.0023 0 0.5
Onchocerca volvulus 0.0058 0.0372 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0193 0.0521
Schistosoma mansoni survival motor neuron protein 0.0058 0.0372 0.0438
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8475 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2748 0.2748
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8475 1
Brugia malayi hypothetical protein 0.0286 0.2748 0.7416
Loa Loa (eye worm) hypothetical protein 0.006 0.0392 0.1058

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0029 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) 1.7783 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 2.5119 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (binding) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 3.2629 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) 89.1251 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) 100 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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