Detailed information for compound 1530349

Basic information

Technical information
  • TDR Targets ID: 1530349
  • Name: 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethy l)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)m ethyl]acetamide
  • MW: 419.9 | Formula: C20H19ClFN3O2S
  • H donors: 2 H acceptors: 3 LogP: 3.17 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1cnc(n1Cc1ccc(cc1)Cl)SCC(=O)NCc1ccc(cc1)F
  • InChi: 1S/C20H19ClFN3O2S/c21-16-5-1-15(2-6-16)11-25-18(12-26)10-24-20(25)28-13-19(27)23-9-14-3-7-17(22)8-4-14/h1-8,10,26H,9,11-13H2,(H,23,27)
  • InChiKey: BCCBYBOBXDCCTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)-2-imidazolyl]thio]-N-[(4-fluorophenyl)methyl]acetamide
  • 2-[[1-(4-chlorobenzyl)-5-methylol-imidazol-2-yl]thio]-N-(4-fluorobenzyl)acetamide
  • 2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]ethanamide
  • G621-0638
  • NCGC00132301-01

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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 multilocularis mothers against decapentaplegic 5 0.001 0.0065 0.0113
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0264 0.3855 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0264 0.3855 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0065 0.0316
Brugia malayi MH2 domain containing protein 0.001 0.0065 0.0065
Echinococcus multilocularis smad 0.001 0.0065 0.0113
Echinococcus granulosus Smad4 0.001 0.0065 0.0113
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0677 1 0.5
Schistosoma mansoni Smad4 0.001 0.0065 0.0043
Loa Loa (eye worm) hypothetical protein 0.0007 0.0022 0.0107
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0065 0.0113
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.1184 0.1165
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0065 0.0043
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0677 1 1
Echinococcus multilocularis Smad4 0.001 0.0065 0.0113
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0085 0.1184 0.3032
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0264 0.3855 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0677 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0677 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0264 0.3855 0.5
Schistosoma mansoni smad1 5 8 and 0.001 0.0065 0.0043
Echinococcus granulosus potassium voltage gated channel protein 0.0085 0.1184 0.3032
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0081 0.1129 0.2888
Plasmodium falciparum dihydroorotate dehydrogenase 0.0677 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0677 1 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0677 1 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0065 0.0316
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0264 0.3855 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0677 1 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0264 0.3855 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.1184 0.5731
Leishmania major dihydroorotate dehydrogenase 0.0677 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0264 0.3855 1
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.1184 0.1165
Schistosoma mansoni smad1 5 8 and 0.001 0.0065 0.0043
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0264 0.3855 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0677 1 0.5
Brugia malayi Voltage-gated potassium channel, Shab-family (KCNB, Kv2-like) alpha-subunit. C. elegans exp-2 ortholog 0.0007 0.0022 0.0022
Brugia malayi MH1 domain containing protein 0.001 0.0065 0.0065
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0677 1 0.5
Brugia malayi Voltage-gated potassium channel, Shaw-family (KCNC, Kv3-like) alpha-subunit 0.0007 0.0022 0.0022
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2067 1
Echinococcus multilocularis potassium voltage gated channel protein 0.0085 0.1184 0.3032
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0065 0.0113
Loa Loa (eye worm) voltage-gated potassium channel 0.0007 0.0022 0.0107
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0085 0.1184 0.1184
Brugia malayi Zinc finger, C2H2 type family protein 0.0264 0.3855 0.3855
Brugia malayi MH2 domain containing protein 0.0144 0.2067 0.2067
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0264 0.3855 0.5
Brugia malayi Smad1 0.001 0.0065 0.0065
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0065 0.0113
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0264 0.3855 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0677 1 1
Brugia malayi MH1 domain containing protein 0.001 0.0065 0.0065
Echinococcus granulosus smad 0.001 0.0065 0.0113
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0677 1 1
Schistosoma mansoni smad 0.001 0.0065 0.0043
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2067 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.0677 1 1
Brugia malayi MH2 domain containing protein 0.001 0.0065 0.0065
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0264 0.3855 0.5
Loa Loa (eye worm) Smad1 0.001 0.0065 0.0316
Schistosoma mansoni smad1 5 8 and 0.001 0.0065 0.0043

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 12.5893 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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