Detailed information for compound 1435270

Basic information

Technical information
  • TDR Targets ID: 1435270
  • Name: ethyl 1-[3-[(5,6-dimethyl-1,3-benzothiazol-2- yl)amino]-3-oxopropyl]-5-(4-fluorophenyl)-2-m ethylpyrrole-3-carboxylate
  • MW: 479.566 | Formula: C26H26FN3O3S
  • H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1cc(n(c1C)CCC(=O)Nc1sc2c(n1)cc(c(c2)C)C)c1ccc(cc1)F
  • InChi: 1S/C26H26FN3O3S/c1-5-33-25(32)20-14-22(18-6-8-19(27)9-7-18)30(17(20)4)11-10-24(31)29-26-28-21-12-15(2)16(3)13-23(21)34-26/h6-9,12-14H,5,10-11H2,1-4H3,(H,28,29,31)
  • InChiKey: PZKYLURCEBMJHF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl 1-[3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxo-propyl]-5-(4-fluorophenyl)-2-methyl-pyrrole-3-carboxylate
  • 1-[3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]-5-(4-fluorophenyl)-2-methyl-3-pyrrolecarboxylic acid ethyl ester
  • 1-[3-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]-3-keto-propyl]-5-(4-fluorophenyl)-2-methyl-pyrrole-3-carboxylic acid ethyl ester
  • NCGC00140864-01
  • K906-2781

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic 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
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K07611 lamin, putative 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 lamin 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 multilocularis lamin 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 mansoni intermediate filament proteins 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi 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
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Lamin-C, putative 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 mansoni lamin 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 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
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
Echinococcus granulosus Adrenodoxin mitochondrial 0.0112 0.0273 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0665 0.1868 0.2519
Wolbachia endosymbiont of Brugia malayi ferredoxin 0.0112 0.0273 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.1177 0.3343 0.4847
Echinococcus multilocularis Adrenodoxin, mitochondrial 0.0112 0.0273 1
Trypanosoma cruzi adrenodoxin precursor, putative 0.0112 0.0273 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0044 0.1193
Leishmania major adrenodoxin-like protein,ferredoxin, 2fe-2s-like protein 0.0112 0.0273 0.5
Leishmania major adrenodoxin-like protein,ferredoxin, 2fe-2s-like protein 0.0112 0.0273 0.5
Trichomonas vaginalis aldehyde oxidase, putative 0.3486 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0044 0.1193
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.1643 0.4688 0.6971
Trypanosoma cruzi hypothetical protein, conserved 0.0112 0.0273 0.5
Brugia malayi intermediate filament protein 0.0033 0.0044 0.1193
Trypanosoma brucei NADH-ubiquinone oxidoreductase complex I subunit, putative 0.0112 0.0273 0.5
Chlamydia trachomatis Na(+)-translocating NADH-quinone reductase subunit F 0.0112 0.0273 0.5
Toxoplasma gondii adrenodoxin-type ferredoxin, putative 0.0112 0.0273 0.5
Mycobacterium ulcerans hypothetical protein 0.0567 0.1583 0.2069
Brugia malayi MH2 domain containing protein 0.0144 0.0365 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0042 0.1146
Trypanosoma cruzi adrenodoxin precursor, putative 0.0112 0.0273 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.1033 0.2929 0.4193
Loa Loa (eye worm) hypothetical protein 0.0033 0.0044 0.1193
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0365 1
Onchocerca volvulus Adrenodoxin, mitochondrial homolog 0.0112 0.0273 1
Toxoplasma gondii ferodoxin FD 0.0112 0.0273 0.5
Giardia lamblia [2Fe-2S] ferredoxin 0.0112 0.0273 0.5
Plasmodium vivax ferredoxin, putative 0.0112 0.0273 0.5
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0044 0.1193
Chlamydia trachomatis ferredoxin 0.0112 0.0273 0.5
Leishmania major ferredoxin 2fe-2s-like protein 0.0112 0.0273 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.1177 0.3343 0.4847
Echinococcus multilocularis ferredoxin adrenodoxin 0.0112 0.0273 1
Plasmodium falciparum adrenodoxin-type ferredoxin, putative 0.0112 0.0273 0.5
Treponema pallidum hypothetical protein 0.0567 0.1583 1
Leishmania major ferredoxin, 2fe-2s-like protein 0.0112 0.0273 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.1643 0.4688 0.6971
Loa Loa (eye worm) 2Fe-2S iron-sulfur cluster binding domain-containing protein 0.0112 0.0273 0.7466
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.2309 0.6607 1
Echinococcus granulosus ferredoxin 0.0112 0.0273 1
Onchocerca volvulus 0.0112 0.0273 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0365 1
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0665 0.1868 0.2519
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0665 0.1868 0.3614
Trichomonas vaginalis xanthine dehydrogenase, putative 0.3486 1 1
Brugia malayi Adrenodoxin-like protein, mitochondrial precursor, putative 0.0112 0.0273 0.7466
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.1643 0.4688 1
Trypanosoma brucei electron transfer protein, putative 0.0112 0.0273 0.5
Trypanosoma cruzi adrenodoxin precursor, putative 0.0112 0.0273 0.5
Schistosoma mansoni adrenodoxin 0.0112 0.0273 1
Treponema pallidum quinoline 2-oxidoreductase 0.0553 0.1545 0.8682
Toxoplasma gondii ferredoxin, putative 0.0112 0.0273 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.1177 0.3343 0.6953
Plasmodium falciparum ferredoxin, putative 0.0112 0.0273 0.5
Brugia malayi 2Fe-2S iron-sulfur cluster binding domain containing protein 0.0112 0.0273 0.7466
Schistosoma mansoni adrenodoxin 0.0112 0.0273 1
Leishmania major hypothetical protein, conserved 0.0112 0.0273 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0891 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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

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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