Detailed information for compound 1311962

Basic information

Technical information
  • TDR Targets ID: 1311962
  • Name: 4-amino-N'-[1-(tert-butylamino)-4-methyl-1-ox opentan-2-yl]-N'-(thiophen-2-ylmethyl)-1,2-th iazole-3,5-dicarboxamide
  • MW: 451.606 | Formula: C20H29N5O3S2
  • H donors: 3 H acceptors: 4 LogP: 3.12 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(N(C(=O)c1snc(c1N)C(=O)N)Cc1cccs1)C(=O)NC(C)(C)C)C
  • InChi: 1S/C20H29N5O3S2/c1-11(2)9-13(18(27)23-20(3,4)5)25(10-12-7-6-8-29-12)19(28)16-14(21)15(17(22)26)24-30-16/h6-8,11,13H,9-10,21H2,1-5H3,(H2,22,26)(H,23,27)
  • InChiKey: MNJKMJKTRMPDET-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-[1-(tert-butylcarbamoyl)-3-methyl-butyl]-N'-(2-thienylmethyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-[(tert-butylamino)-oxomethyl]-3-methylbutyl]-N'-(2-thienylmethyl)isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[1-(tert-butylamino)-4-methyl-1-oxo-pentan-2-yl]-N'-(thiophen-2-ylmethyl)-1,2-thiazole-3,5-dicarboxamide
  • MLS000765786
  • SMR000278892
  • ASN 03853217

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0123 0.3396 1
Echinococcus multilocularis serotonin receptor 0.0123 0.3396 1
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.0123 0.3396 1
Onchocerca volvulus Deterin homolog 0.0105 0.2628 1
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0105 0.2628 0.7737
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0105 0.2628 0.7737
Echinococcus multilocularis inhibitor of apoptosis protein 0.0105 0.2628 0.7737
Echinococcus granulosus inhibitor of apoptosis protein 0.0105 0.2628 0.7737
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0105 0.2628 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0105 0.2628 0.7737
Loa Loa (eye worm) hypothetical protein 0.0123 0.3396 1
Echinococcus multilocularis serotonin receptor 0.0123 0.3396 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.3396 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.0105 0.2628 0.7737
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.2628 0.7737
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0105 0.2628 0.7737
Onchocerca volvulus 0.0105 0.2628 1
Leishmania major hypothetical protein, conserved 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.2628 0.7737
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0105 0.2628 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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) = 39.8107 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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