Detailed information for compound 1452357

Basic information

Technical information
  • TDR Targets ID: 1452357
  • Name: 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-eth oxyphenyl)-2-oxoethyl]-N-(phenylmethyl)-1,2-t hiazole-3-carboxamide
  • MW: 532.482 | Formula: C26H27Cl2N3O3S
  • H donors: 1 H acceptors: 3 LogP: 6.51 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)C(N(C(=O)c1nsc(c1Cl)Cl)Cc1ccccc1)C(=O)NC1CCCC1
  • InChi: 1S/C26H27Cl2N3O3S/c1-2-34-20-14-12-18(13-15-20)23(25(32)29-19-10-6-7-11-19)31(16-17-8-4-3-5-9-17)26(33)22-21(27)24(28)35-30-22/h3-5,8-9,12-15,19,23H,2,6-7,10-11,16H2,1H3,(H,29,32)
  • InChiKey: VCLONBYRGPOZAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxo-ethyl]-N-(phenylmethyl)isothiazole-3-carboxamide
  • 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-(phenylmethyl)-3-isothiazolecarboxamide
  • N-(benzyl)-4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-keto-ethyl]isothiazole-3-carboxamide
  • 4,5-dichloro-N-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxo-ethyl]-N-(phenylmethyl)-1,2-thiazole-3-carboxamide
  • Oprea1_631892
  • Oprea1_509170
  • 4,5-Dichloro-isothiazole-3-carboxylic acid benzyl-[cyclopentylcarbamoyl-(4-ethoxy-phenyl)-methyl]-amide
  • MLS000551050
  • SMR000173028
  • ASN 05257871

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.8052 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.2673 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.2673 0.3034
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.1618 0.1887
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2673 0.3432
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.7158 0.8842
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.2052 0.2231
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Leishmania major DNA polymerase eta, putative 0.0054 0.7158 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.2295
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.2295
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.4331 0.5182
Trypanosoma brucei unspecified product 0.0023 0.2673 0.3432
Leishmania major DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.2673 0.3232
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.2052 0.2231
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0839 0.066
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.8052 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus multilocularis GPCR, family 2 0.0019 0.2052 0.2295
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0531 0.0531
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.8854 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.7158 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.2052 0.2295
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.7158 1
Echinococcus granulosus GPCR family 2 0.0019 0.2052 0.2295
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.2673 0.3034
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0819 0.0634
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.2673 0.2673
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.1618 0.1887
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.2673 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0465
Plasmodium falciparum DNA repair protein REV1, putative 0.0007 0.0329 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Loa Loa (eye worm) hypothetical protein 0.0019 0.2052 0.2231
Schistosoma mansoni DNA polymerase eta 0.0054 0.7158 0.7158
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0839 0.0465
Echinococcus granulosus cpg binding protein 0.0037 0.4619 0.617
Trypanosoma brucei unspecified product 0.0016 0.1618 0.1887
Plasmodium vivax DNA repair protein REV1, putative 0.0007 0.0329 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.2673 0.2673
Brugia malayi Latrophilin receptor protein 2 0.0019 0.2052 0.2231
Schistosoma mansoni hypothetical protein 0.0041 0.5275 0.5275
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Trypanosoma brucei unspecified product 0.0016 0.1618 0.1887
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2673 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.2052 0.2295
Echinococcus multilocularis dna polymerase eta 0.0054 0.7158 1
Onchocerca volvulus 0.0035 0.4331 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.2673 0.3232
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.2673 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus multilocularis dna polymerase kappa 0.0023 0.2673 0.3232
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.2673 0.3432
Brugia malayi CXXC zinc finger family protein 0.0035 0.4331 0.5182
Schistosoma mansoni cpg binding protein 0.0035 0.4331 0.4331
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.2673 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0038 0.4814 0.5261
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus granulosus dna polymerase eta 0.0054 0.7158 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.2673 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.8052 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.7158 0.8842
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2673 0.3432
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.5275 0.6404
Loa Loa (eye worm) hypothetical protein 0.0041 0.5275 0.6404
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Schistosoma mansoni hypothetical protein 0.0019 0.2052 0.2052
Schistosoma mansoni DNA polymerase IV / kappa 0.0007 0.0329 0.0329
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.8052 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.2673 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.2673 0.3432
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.2673 0.3432
Echinococcus multilocularis cpg binding protein 0.0037 0.4619 0.617
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.1618 0.1887
Giardia lamblia DINP protein human, muc B family 0.0023 0.2673 1
Leishmania major DNA polymerase eta, putative 0.0038 0.4814 0.6568
Schistosoma mansoni cpg binding protein 0.0037 0.4619 0.4619
Trypanosoma cruzi DNA polymerase eta, putative 0.0038 0.4814 0.6568
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.2673 0.3232

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 13.1154 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) 22.3872 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.