Detailed information for compound 1296054

Basic information

Technical information
  • TDR Targets ID: 1296054
  • Name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl-meth ylcarbamothioyl]-4-fluorobenzamide
  • MW: 410.89 | Formula: C19H20ClFN2O3S
  • H donors: 1 H acceptors: 1 LogP: 4.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCN(C(=S)NC(=O)c2ccc(cc2Cl)F)C)ccc1OC
  • InChi: 1S/C19H20ClFN2O3S/c1-23(9-8-12-4-7-16(25-2)17(10-12)26-3)19(27)22-18(24)14-6-5-13(21)11-15(14)20/h4-7,10-11H,8-9H2,1-3H3,(H,22,24,27)
  • InChiKey: TVOYAGOKBJWRNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl-methyl-carbamothioyl]-4-fluoro-benzamide
  • 2-chloro-N-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-thioxomethyl]-4-fluorobenzamide
  • 2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl-methyl-thiocarbamoyl]-4-fluoro-benzamide
  • MLS001006218
  • SMR000349273
  • T0512-9547
  • ZINC03257458

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical 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
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical 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) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) intermediate filament tail domain-containing protein 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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
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
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus intermediate filament protein 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
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus geminin 0.0177 0.4793 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0022 0.02 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0069 0.0501
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0154 0.411 0.3172
Mycobacterium ulcerans hypothetical protein 0.0154 0.411 0.8774
Echinococcus granulosus lamin dm0 0.0033 0.0516 0.1044
Echinococcus granulosus lamin 0.0033 0.0516 0.1044
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1374 0.5
Echinococcus multilocularis lamin 0.0033 0.0516 0.1044
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0062 0.1374 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0062 0.1374 0.5
Schistosoma mansoni intermediate filament proteins 0.0033 0.0516 0.0688
Echinococcus granulosus mitogen activated protein kinase 0.0062 0.1374 0.284
Plasmodium vivax ornithine aminotransferase, putative 0.0022 0.02 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0062 0.1374 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0154 0.411 0.8774
Mycobacterium tuberculosis Probable aminotransferase 0.0154 0.411 0.8774
Loa Loa (eye worm) hypothetical protein 0.0033 0.0516 0.3759
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0062 0.1374 0.5
Schistosoma mansoni hypothetical protein 0.0177 0.4793 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0018 0.0128
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.1374 0.2555
Echinococcus multilocularis geminin 0.0177 0.4793 1
Echinococcus multilocularis Aminotransferase class III 0.0022 0.02 0.0383
Brugia malayi intermediate filament protein 0.0033 0.0516 0.343
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0022 0.02 0.1008
Trypanosoma brucei protein kinase, putative 0.0062 0.1374 0.5
Schistosoma mansoni hypothetical protein 0.0177 0.4793 1
Echinococcus multilocularis musashi 0.0033 0.0516 0.1044
Schistosoma mansoni lamin 0.0033 0.0516 0.0688
Echinococcus multilocularis mitogen activated protein kinase 0.0062 0.1374 0.284
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.02 0.0383
Echinococcus multilocularis ornithine aminotransferase 0.0022 0.02 0.0383
Echinococcus granulosus Aminotransferase class III 0.0022 0.02 0.0383
Echinococcus granulosus intermediate filament protein 0.0033 0.0516 0.1044
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0516 0.343
Plasmodium falciparum ornithine aminotransferase 0.0022 0.02 0.5
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4656 1
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0516 0.3759
Echinococcus multilocularis mitogen activated protein kinase 3 0.0062 0.1374 0.284
Schistosoma mansoni lamin 0.0033 0.0516 0.0688
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0516 0.3759
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4656 1
Echinococcus multilocularis lamin dm0 0.0033 0.0516 0.1044
Loa Loa (eye worm) hypothetical protein 0.0032 0.0499 0.363
Echinococcus granulosus ornithine aminotransferase 0.0022 0.02 0.0383
Echinococcus granulosus mitogen activated protein kinase 3 0.0062 0.1374 0.284
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4656 1
Onchocerca volvulus 0.0033 0.0516 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0062 0.1374 1
Brugia malayi MAP kinase sur-1 0.0062 0.1374 1
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0154 0.411 0.8774
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0062 0.1374 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0062 0.1374 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0062 0.1374 0.5
Onchocerca volvulus 0.0033 0.0516 0.5
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0154 0.411 0.8774
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0022 0.02 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1585 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9054 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 19.9526 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) 25.9185 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) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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
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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