Detailed information for compound 1457961

Basic information

Technical information
  • TDR Targets ID: 1457961
  • Name: 4-amino-N'-[(2-chlorophenyl)methyl]-N'-[1-(3- methylbutylamino)-1-oxobutan-2-yl]-1,2-thiazo le-3,5-dicarboxamide
  • MW: 465.997 | Formula: C21H28ClN5O3S
  • H donors: 3 H acceptors: 4 LogP: 3.94 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(N(C(=O)c1snc(c1N)C(=O)N)Cc1ccccc1Cl)C(=O)NCCC(C)C
  • InChi: 1S/C21H28ClN5O3S/c1-4-15(20(29)25-10-9-12(2)3)27(11-13-7-5-6-8-14(13)22)21(30)18-16(23)17(19(24)28)26-31-18/h5-8,12,15H,4,9-11,23H2,1-3H3,(H2,24,28)(H,25,29)
  • InChiKey: SLAXYZXVKJXXGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-amino-N'-[(2-chlorophenyl)methyl]-N'-[1-(isopentylcarbamoyl)propyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[(2-chlorophenyl)methyl]-N'-[1-[(isopentylamino)-oxomethyl]propyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-(2-chlorobenzyl)-N'-[1-(isoamylcarbamoyl)propyl]isothiazole-3,5-dicarboxamide
  • 4-amino-N'-[(2-chlorophenyl)methyl]-N'-[1-(3-methylbutylamino)-1-oxo-butan-2-yl]-1,2-thiazole-3,5-dicarboxamide
  • ASN 03864291

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0287 1
Brugia malayi TAR-binding protein 0.0261 0.2514 0.6505
Echinococcus multilocularis tar DNA binding protein 0.0261 0.2514 0.246
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0332 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0032 0.0124 0.0539
Brugia malayi isocitrate dehydrogenase 0.0032 0.0124 0.0321
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0032 0.0124 0.0212
Echinococcus granulosus tar DNA binding protein 0.0261 0.2514 1
Echinococcus granulosus GPCR family 2 0.0083 0.0655 0.2386
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.0655 0.0587
Echinococcus multilocularis isocitrate dehydrogenase 0.0032 0.0124 0.0052
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0032 0.0124 0.0212
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0332 1
Brugia malayi Isocitrate dehydrogenase 0.0032 0.0124 0.0321
Brugia malayi hypothetical protein 0.003 0.0112 0.0291
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0083 0.0655 0.0587
Brugia malayi Smad1 0.0027 0.0073 0.0188
Brugia malayi latrophilin 2 splice variant baaae 0.0178 0.1653 0.4276
Schistosoma mansoni hypothetical protein 0.0083 0.0655 0.2386
Loa Loa (eye worm) hypothetical protein 0.003 0.0112 0.0105
Brugia malayi MH2 domain containing protein 0.0027 0.0073 0.0188
Brugia malayi MH2 domain containing protein 0.0027 0.0073 0.0188
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2514 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0261 0.2514 0.6438
Brugia malayi MH1 domain containing protein 0.0027 0.0073 0.0188
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0032 0.0124 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0261 0.2513 0.6433
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2514 1
Echinococcus multilocularis GPCR, family 2 0.0083 0.0655 0.0587
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0287 0.5
Brugia malayi MH1 domain containing protein 0.0027 0.0073 0.0188
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0124 0.0052
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.0655 0.2386
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0124 0.0052
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2514 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.1619 0.6334
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0032 0.0124 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0332 0.1061
Loa Loa (eye worm) isocitrate dehydrogenase 0.0032 0.0124 0.0136
Loa Loa (eye worm) TAR-binding protein 0.0261 0.2514 0.6438
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.0655 0.1695
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0332 1
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0124 0.0539
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.1568 0.6124
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0332 0.5
Schistosoma mansoni hypothetical protein 0.0083 0.0655 0.2386
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0032 0.0124 0.0052
Loa Loa (eye worm) RNA binding protein 0.0261 0.2514 0.6438
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0332 0.5
Schistosoma mansoni hypothetical protein 0.0083 0.0655 0.2386
Brugia malayi Calcitonin receptor-like protein seb-1 0.0261 0.2513 0.65
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2514 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0032 0.0124 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0124 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0391 0.3866 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0261 0.2513 0.65
Brugia malayi MH2 domain containing protein 0.0391 0.3866 1
Loa Loa (eye worm) hypothetical protein 0.0178 0.1653 0.4167
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.1619 0.4189
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0124 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.1619 0.1558
Toxoplasma gondii isocitrate dehydrogenase 0.0032 0.0124 0.0539
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0032 0.0124 0.0677
Loa Loa (eye worm) transcription factor SMAD2 0.0391 0.3866 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0083 0.0655 0.1536
Loa Loa (eye worm) hypothetical protein 0.0261 0.2513 0.6433
Brugia malayi Latrophilin receptor protein 2 0.0083 0.0655 0.1695
Schistosoma mansoni hypothetical protein 0.0178 0.1653 0.6472
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0287 0.5
Schistosoma mansoni hypothetical protein 0.0083 0.0655 0.2386
Schistosoma mansoni tar DNA-binding protein 0.0261 0.2514 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0083 0.0655 0.2386
Loa Loa (eye worm) acetyltransferase 0.0175 0.1619 0.4078
Loa Loa (eye worm) hypothetical protein 0.0083 0.0655 0.1536
Brugia malayi RNA recognition motif domain containing protein 0.0261 0.2514 0.6505
Brugia malayi RNA binding protein 0.0261 0.2514 0.6505
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0032 0.0124 0.0052
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0032 0.0124 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1585 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.6891 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) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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 of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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

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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