Detailed information for compound 1197418

Basic information

Technical information
  • TDR Targets ID: 1197418
  • Name: 4-amino-N'-(4-butoxyphenyl)-N'-[2-(cyclohexyl amino)-2-oxoethyl]-1,2-thiazole-3,5-dicarboxa mide
  • MW: 473.588 | Formula: C23H31N5O4S
  • H donors: 3 H acceptors: 4 LogP: 3.79 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)N(C(=O)c1snc(c1N)C(=O)N)CC(=O)NC1CCCCC1
  • InChi: 1S/C23H31N5O4S/c1-2-3-13-32-17-11-9-16(10-12-17)28(14-18(29)26-15-7-5-4-6-8-15)23(31)21-19(24)20(22(25)30)27-33-21/h9-12,15H,2-8,13-14,24H2,1H3,(H2,25,30)(H,26,29)
  • InChiKey: WDKNZLMANLNCOG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-(4-butoxyphenyl)-N'-[2-(cyclohexylamino)-2-oxo-ethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(4-butoxyphenyl)-N'-[2-(cyclohexylamino)-2-oxoethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(4-butoxyphenyl)-N'-[2-(cyclohexylamino)-2-keto-ethyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(4-butoxyphenyl)-N'-[2-(cyclohexylamino)-2-oxo-ethyl]-1,2-thiazole-3,5-dicarboxamide
  • ASN 03580845

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) transcription factor SMAD2 0.0875 1 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0159 0.0043
Loa Loa (eye worm) hypothetical protein 0.0027 0.0146 0.0146
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.2206 0.2206
Schistosoma mansoni smad 0.006 0.0524 0.0895
Echinococcus granulosus smad 0.006 0.0524 0.0895
Loa Loa (eye worm) nuclear factor I 0.0033 0.0214 0.0214
Loa Loa (eye worm) Smad1 0.006 0.0524 0.0524
Echinococcus multilocularis lamin 0.0027 0.0146 0.0013
Brugia malayi MH1 domain containing protein 0.006 0.0524 0.0524
Onchocerca volvulus 0.0029 0.0172 0.013
Echinococcus granulosus intermediate filament protein 0.0027 0.0146 0.0013
Echinococcus granulosus mothers against decapentaplegic 5 0.006 0.0524 0.0895
Loa Loa (eye worm) hypothetical protein 0.0032 0.0202 0.0202
Brugia malayi MH2 domain containing protein 0.0027 0.0141 0.0141
Loa Loa (eye worm) MH1 domain-containing protein 0.006 0.0524 0.0524
Schistosoma mansoni intermediate filament proteins 0.0027 0.0146 0.0013
Loa Loa (eye worm) hypothetical protein 0.0069 0.0632 0.0632
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.018 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0029 0.0172 0.0172
Schistosoma mansoni hypothetical protein 0.0032 0.0202 0.0143
Schistosoma mansoni hypothetical protein 0.0032 0.0202 0.0143
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0202 0.0143
Schistosoma mansoni tar DNA-binding protein 0.0395 0.4423 1
Echinococcus multilocularis lamin dm0 0.0027 0.0146 0.0013
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0632 0.0632
Schistosoma mansoni smad1 5 8 and 0.006 0.0524 0.0895
Echinococcus multilocularis mothers against decapentaplegic 5 0.006 0.0524 0.0895
Brugia malayi TAR-binding protein 0.0395 0.4423 0.4423
Schistosoma mansoni tar DNA-binding protein 0.0395 0.4423 1
Echinococcus multilocularis musashi 0.0027 0.0146 0.0013
Echinococcus granulosus TGF beta signal transducer SmadC 0.006 0.0524 0.0895
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0172 0.0072
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0172 0.0072
Loa Loa (eye worm) hypothetical protein 0.0027 0.0141 0.0141
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0146 0.0146
Echinococcus multilocularis smad 0.006 0.0524 0.0895
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0202 0.0202
Echinococcus granulosus GPCR family 2 0.0032 0.0202 0.0143
Loa Loa (eye worm) MH1 domain-containing protein 0.0027 0.0141 0.0141
Loa Loa (eye worm) MH2 domain-containing protein 0.0027 0.0141 0.0141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.1003 0.1003
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0202 0.0143
Echinococcus multilocularis Smad4 0.006 0.0524 0.0895
Schistosoma mansoni hypothetical protein 0.0032 0.0202 0.0143
Schistosoma mansoni smad1 5 8 and 0.006 0.0524 0.0895
Brugia malayi MH1 domain containing protein 0.0033 0.0214 0.0214
Echinococcus granulosus lamin dm0 0.0027 0.0146 0.0013
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0202 0.0143
Brugia malayi mothers against decapentaplegic homolog 3 0.0027 0.0141 0.0141
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0202 0.0202
Echinococcus granulosus tar DNA binding protein 0.0395 0.4423 1
Schistosoma mansoni tar DNA-binding protein 0.0395 0.4423 1
Echinococcus multilocularis GPCR, family 2 0.0032 0.0202 0.0143
Brugia malayi Pre-SET motif family protein 0.0029 0.0172 0.0172
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0172 0.0072
Loa Loa (eye worm) hypothetical protein 0.018 0.1927 0.1927
Loa Loa (eye worm) hypothetical protein 0.0027 0.0141 0.0141
Loa Loa (eye worm) MH2 domain-containing protein 0.006 0.0524 0.0524
Brugia malayi RNA recognition motif domain containing protein 0.0395 0.4423 0.4423
Onchocerca volvulus 0.0233 0.2535 1
Brugia malayi MH2 domain containing protein 0.006 0.0524 0.0524
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0202 0.0143
Plasmodium vivax SET domain protein, putative 0.0029 0.0172 0.5
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0172 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0202 0.0202
Brugia malayi MH2 domain containing protein 0.006 0.0524 0.0524
Loa Loa (eye worm) hypothetical protein 0.0101 0.1003 0.1003
Schistosoma mansoni TGF-beta signal transducer Smad2 0.006 0.0524 0.0895
Brugia malayi RNA binding protein 0.0395 0.4423 0.4423
Echinococcus multilocularis TGF beta signal transducer SmadC 0.006 0.0524 0.0895
Echinococcus granulosus Smad4 0.006 0.0524 0.0895
Loa Loa (eye worm) RNA binding protein 0.0395 0.4423 0.4423
Brugia malayi Pre-SET motif family protein 0.0204 0.2206 0.2206
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0172 0.0072
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.1003 0.1003
Echinococcus multilocularis muscleblind protein 0.018 0.1927 0.4172
Trichomonas vaginalis set domain proteins, putative 0.0233 0.2535 0.5
Onchocerca volvulus 0.0027 0.0146 0.0024
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0172 0.0072
Schistosoma mansoni hypothetical protein 0.0069 0.0632 0.1148
Onchocerca volvulus 0.0027 0.0146 0.0024
Schistosoma mansoni hypothetical protein 0.0032 0.0202 0.0143
Brugia malayi intermediate filament protein 0.0027 0.0146 0.0146
Schistosoma mansoni Smad4 0.006 0.0524 0.0895
Echinococcus multilocularis tar DNA binding protein 0.0395 0.4423 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0146 0.0146
Loa Loa (eye worm) MH2 domain-containing protein 0.0875 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0214 0.0214
Schistosoma mansoni tar DNA-binding protein 0.0395 0.4423 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0172 0.0072
Brugia malayi Smad1 0.006 0.0524 0.0524
Loa Loa (eye worm) TAR-binding protein 0.0395 0.4423 0.4423
Echinococcus granulosus lamin 0.0027 0.0146 0.0013
Schistosoma mansoni lamin 0.0027 0.0146 0.0013
Brugia malayi MH1 domain containing protein 0.006 0.0524 0.0524
Schistosoma mansoni smad1 5 8 and 0.006 0.0524 0.0895
Echinococcus multilocularis muscleblind protein 1 0.018 0.1927 0.4172
Echinococcus granulosus muscleblind protein 0.018 0.1927 0.4172
Brugia malayi MH1 domain containing protein 0.0033 0.0214 0.0214
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0172 0.0072
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0395 0.4423 0.4423
Schistosoma mansoni lamin 0.0027 0.0146 0.0013
Brugia malayi Muscleblind-like protein 0.018 0.1927 0.1927
Schistosoma mansoni tar DNA-binding protein 0.0395 0.4423 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.1003 0.1003

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 3.9811 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 25.929 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.5875 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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