Detailed information for compound 1325236

Basic information

Technical information
  • TDR Targets ID: 1325236
  • Name: 3-methyl-1-[2-methyl-4-[1-[3-methyl-4-(methyl carbamothioylamino)phenyl]cyclohexyl]phenyl]t hiourea
  • MW: 440.668 | Formula: C24H32N4S2
  • H donors: 2 H acceptors: 0 LogP: 6.73 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN=C(Nc1ccc(cc1C)C1(CCCCC1)c1ccc(c(c1)C)NC(=NC)S)S
  • InChi: 1S/C24H32N4S2/c1-16-14-18(8-10-20(16)27-22(29)25-3)24(12-6-5-7-13-24)19-9-11-21(17(2)15-19)28-23(30)26-4/h8-11,14-15H,5-7,12-13H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
  • InChiKey: FMSZBPBSABPIBC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-methyl-1-[2-methyl-4-[1-[3-methyl-4-[(methylamino-thioxomethyl)amino]phenyl]cyclohexyl]phenyl]thiourea
  • 3-methyl-1-[2-methyl-4-[1-[3-methyl-4-(methylthiocarbamoylamino)phenyl]cyclohexyl]phenyl]thiourea
  • T0518-9595
  • MLS000335400
  • SMR000250212

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens runt-related transcription factor 1 Starlite/ChEMBL No references
Homo sapiens core-binding factor, beta subunit No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_133916 All targets in OG5_133916
Onchocerca volvulus Get druggable targets OG5_133916 All targets in OG5_133916
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0252 0.0012
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.004 0.04 0.0513
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.016 0.2718 1
Echinococcus granulosus muscleblind protein 0.018 0.3121 1
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Schistosoma mansoni malate dehydrogenase 0.004 0.04 0.0597
Echinococcus granulosus L lactate dehydrogenase 0.0063 0.0846 0.2068
Echinococcus multilocularis lactate dehydrogenase a 0.0103 0.1625 0.4783
Loa Loa (eye worm) hypothetical protein 0.0041 0.0419 0.0183
Echinococcus multilocularis cytosolic malate dehydrogenase 0.004 0.04 0.0513
Trypanosoma cruzi malate dehydrogenase, putative 0.004 0.04 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0789 0.055
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.004 0.04 1
Echinococcus multilocularis Protein lozenge 0.0067 0.0922 0.2336
Loa Loa (eye worm) hypothetical protein 0.0033 0.0252 0.0012
Trypanosoma brucei mitochondrial malate dehydrogenase 0.004 0.04 0.5
Plasmodium vivax malate dehydrogenase, putative 0.0103 0.1625 1
Loa Loa (eye worm) hypothetical protein 0.0103 0.1625 0.1418
Toxoplasma gondii lactate dehydrogenase LDH2 0.0103 0.1625 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.3121 0.2951
Echinococcus granulosus lactate dehydrogenase protein 0.0103 0.1625 0.4783
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.004 0.04 0.5
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0103 0.1625 0.5
Schistosoma mansoni d-amino acid oxidase 0.016 0.2718 1
Echinococcus granulosus malate dehydrogenase 0.004 0.04 0.0513
Loa Loa (eye worm) hypothetical protein 0.006 0.0789 0.0561
Mycobacterium ulcerans D-amino acid oxidase Aao 0.016 0.2718 1
Giardia lamblia Malate dehydrogenase 0.004 0.04 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.004 0.04 0.0513
Schistosoma mansoni malate dehydrogenase 0.0103 0.1625 0.5566
Entamoeba histolytica malate dehydrogenase, putative 0.0103 0.1625 1
Echinococcus granulosus L lactate dehydrogenase B chain 0.0103 0.1625 0.4783
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.004 0.04 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.004 0.04 1
Echinococcus granulosus malate dehydrogenase 0.004 0.04 0.0513
Leishmania major malate dehydrogenase, putative 0.0103 0.1625 1
Echinococcus multilocularis L lactate dehydrogenase 0.0063 0.0846 0.2068
Schistosoma mansoni L-lactate dehydrogenase 0.004 0.04 0.0597
Brugia malayi lactate dehydrogenase. 0.0103 0.1625 0.1408
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0103 0.1625 0.4783
Onchocerca volvulus 0.0535 1 1
Echinococcus multilocularis muscleblind protein 1 0.018 0.3121 1
Echinococcus multilocularis lactate dehydrogenase a 0.0103 0.1625 0.4783
Trypanosoma cruzi malate dehydrogenase, putative 0.004 0.04 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.004 0.04 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.004 0.04 1
Schistosoma mansoni malate dehydrogenase 0.004 0.04 0.0597
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0146 0.2459 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.004 0.04 0.5
Echinococcus multilocularis malate dehydrogenase 0.004 0.04 0.0513
Trypanosoma brucei glycosomal malate dehydrogenase 0.004 0.04 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0103 0.1625 0.5566
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0789 0.055
Brugia malayi Malate dehydrogenase, cytoplasmic 0.004 0.04 0.0151
Loa Loa (eye worm) hypothetical protein 0.018 0.3121 0.2951
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.004 0.04 0.0151
Loa Loa (eye worm) malate dehydrogenase 0.004 0.04 0.0163
Echinococcus multilocularis malate dehydrogenase 0.004 0.04 0.0513
Trypanosoma brucei cytosolic malate dehydrogenase 0.004 0.04 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Echinococcus multilocularis muscleblind protein 0.018 0.3121 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0252 0.0012
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Plasmodium falciparum L-lactate dehydrogenase 0.0103 0.1625 1
Brugia malayi Muscleblind-like protein 0.018 0.3121 0.2943
Plasmodium falciparum malate dehydrogenase 0.0103 0.1625 1
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0103 0.1625 0.5
Chlamydia trachomatis malate dehydrogenase 0.004 0.04 0.5
Loa Loa (eye worm) hypothetical protein 0.0535 1 1
Loa Loa (eye worm) hypothetical protein 0.016 0.2718 0.2538
Loa Loa (eye worm) runx1 0.0067 0.0922 0.0698
Schistosoma mansoni malate dehydrogenase 0.004 0.04 0.0597
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0789 0.0561
Schistosoma mansoni hypothetical protein 0.0041 0.0419 0.0676
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Schistosoma mansoni lozenge 0.0067 0.0922 0.2718
Trypanosoma brucei malate dehydrogenase-related 0.004 0.04 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.004 0.04 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.004 0.04 0.0513
Echinococcus granulosus lactate dehydrogenase a 0.0103 0.1625 0.4783
Toxoplasma gondii malate dehydrogenase MDH 0.0103 0.1625 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.004 0.04 1
Echinococcus granulosus lactate dehydrogenase a 0.0103 0.1625 0.4783
Loa Loa (eye worm) malate dehydrogenase 0.004 0.04 0.0163
Plasmodium vivax lactate dehydrogenase 0.0103 0.1625 1
Echinococcus multilocularis lactate dehydrogenase a 0.0103 0.1625 0.4783
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0419 0.0171
Trichomonas vaginalis malate dehydrogenase, putative 0.004 0.04 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0103 0.1625 0.4783

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 1.4125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 3.5481 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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