Detailed information for compound 1552267

Basic information

Technical information
  • TDR Targets ID: 1552267
  • Name: 2-fluoro-N-[3-methyl-1-[(4-morpholin-4-ylsulf onylphenyl)methylamino]-1-oxobutan-2-yl]benza mide
  • MW: 477.549 | Formula: C23H28FN3O5S
  • H donors: 2 H acceptors: 4 LogP: 2.28 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(C(=O)NCc1ccc(cc1)S(=O)(=O)N1CCOCC1)NC(=O)c1ccccc1F)C
  • InChi: 1S/C23H28FN3O5S/c1-16(2)21(26-22(28)19-5-3-4-6-20(19)24)23(29)25-15-17-7-9-18(10-8-17)33(30,31)27-11-13-32-14-12-27/h3-10,16,21H,11-15H2,1-2H3,(H,25,29)(H,26,28)
  • InChiKey: PCPVMTDODJZKHO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-fluoro-N-[2-methyl-1-[(4-morpholinosulfonylphenyl)methylcarbamoyl]propyl]benzamide
  • 2-fluoro-N-[2-methyl-1-[[(4-morpholinosulfonylphenyl)methylamino]-oxomethyl]propyl]benzamide
  • 2-fluoro-N-[2-methyl-1-[(4-morpholinosulfonylbenzyl)carbamoyl]propyl]benzamide
  • 2-fluoro-N-[3-methyl-1-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-1-oxo-butan-2-yl]benzamide
  • T5599548

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Giardia lamblia Histone deacetylase 0.2417 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.008 0.008
Echinococcus multilocularis histone deacetylase 0.1256 0.5114 0.5001
Echinococcus granulosus histone deacetylase 6 0.1351 0.5514 0.541
Brugia malayi histone deacetylase 11 0.0823 0.329 0.329
Loa Loa (eye worm) BRCA1-associated protein 2 containing protein 0.0095 0.0227 0.0227
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2417 1 1
Leishmania major histone deacetylase, putative 0.2417 1 1
Schistosoma mansoni brca1-associated protein (brap2) 0.0095 0.0227 0.0227
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2417 1 1
Loa Loa (eye worm) ubiquitin specific peptidase 39 0.0095 0.0227 0.0227
Schistosoma mansoni histone deacetylase hda2 0.1351 0.5514 0.5514
Loa Loa (eye worm) histone deacetylase 3 0.2417 1 1
Echinococcus multilocularis histone deacetylase 6 0.1256 0.5114 0.5001
Trichomonas vaginalis histone deacetylase, putative 0.2417 1 1
Plasmodium falciparum histone deacetylase, putative 0.1256 0.5114 0.5001
Echinococcus multilocularis histone deacetylase 8 0.0823 0.329 0.3134
Plasmodium falciparum histone deacetylase 2 0.1256 0.5114 0.5001
Brugia malayi Histone deacetylase family protein 0.1256 0.5114 0.5114
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0095 0.0227 0.0227
Trypanosoma brucei histone deacetylase, putative 0.1256 0.5114 0.5001
Schistosoma mansoni histone deacetylase hda2 0.0823 0.329 0.329
Brugia malayi BRCA1-associated protein 2 containing protein 0.0095 0.0227 0.0227
Trypanosoma cruzi histone deacetylase, putative 0.1256 0.5114 0.5001
Schistosoma mansoni ubiquitin-specific peptidase 44 (C19 family) 0.0095 0.0227 0.0227
Trichomonas vaginalis histone deacetylase, putative 0.2417 1 1
Toxoplasma gondii histone deacetylase HDAC3 0.2417 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.2417 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.2417 1 1
Brugia malayi Histone deacetylase family protein 0.1256 0.5114 0.5114
Loa Loa (eye worm) hypothetical protein 0.2417 1 1
Schistosoma mansoni histone deacetylase 0.2417 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.2417 1 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0095 0.0227 0.0227
Toxoplasma gondii histone deacetylase HDAC4 0.0823 0.329 0.3134
Schistosoma mansoni brca1-associated protein (brap2) 0.0095 0.0227 0.0227
Loa Loa (eye worm) hypothetical protein 0.0823 0.329 0.329
Schistosoma mansoni hypothetical protein 0.0205 0.0688 0.0688
Trypanosoma cruzi histone deacetylase, putative 0.1256 0.5114 0.5001
Trypanosoma cruzi histone deacetylase 1, putative 0.2417 1 1
Trichomonas vaginalis histone deacetylase, putative 0.2417 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0823 0.329 0.3134
Plasmodium vivax histone deacetylase 1, putative 0.2417 1 1
Trypanosoma brucei histone deacetylase 3 0.1256 0.5114 0.5001
Loa Loa (eye worm) histone deacetylase 7A 0.1256 0.5114 0.5114
Trypanosoma brucei histone deacetylase 4 0.1256 0.5114 0.5001
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0095 0.0227 0.0227
Trypanosoma brucei histone deacetylase 2 0.0823 0.329 0.3134
Loa Loa (eye worm) hypothetical protein 0.0434 0.1652 0.1652
Leishmania major histone deacetylase, putative 0.2417 1 1
Schistosoma mansoni ubiquitin-specific peptidase 5 (C19 family) 0.0095 0.0227 0.0227
Plasmodium vivax histone deacetylase 2, putative 0.1256 0.5114 0.5001
Trichomonas vaginalis histone deacetylase, putative 0.2417 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0823 0.329 0.329
Brugia malayi Histone deacetylase 1 0.2417 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.008 0.008
Trichomonas vaginalis histone deacetylase, putative 0.2417 1 1
Echinococcus multilocularis histone deacetylase 6 0.1256 0.5114 0.5001
Toxoplasma gondii histone deacetylase HDAC5 0.0823 0.329 0.3134
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0095 0.0227 0.0227
Leishmania major histone deacetylase, putative 0.1256 0.5114 0.5001
Schistosoma mansoni histone deacetylase 0.2417 1 1
Echinococcus multilocularis histone deacetylase 1 0.2417 1 1
Plasmodium vivax histone deacetylase, putative 0.1256 0.5114 0.5001
Echinococcus multilocularis histone deacetylase 6 0.1351 0.5514 0.541
Schistosoma mansoni family C19 non-peptidase homologue (C19 family) 0.0095 0.0227 0.0227
Brugia malayi histone deacetylase 1 (HD1) 0.2417 1 1
Echinococcus granulosus histone deacetylase 8 0.0823 0.329 0.3134
Echinococcus multilocularis histone deacetylase 7 0.1256 0.5114 0.5001
Echinococcus multilocularis histone deacetylase 3 0.2417 1 1
Plasmodium falciparum histone deacetylase 1 0.2417 1 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.2051 0.2051
Echinococcus multilocularis geminin 0.0205 0.0688 0.0472
Echinococcus granulosus histone deacetylase 6 0.1256 0.5114 0.5001
Trichomonas vaginalis histone deacetylase, putative 0.2417 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0823 0.329 0.3134
Echinococcus granulosus histone deacetylase 1 0.2417 1 1
Echinococcus granulosus geminin 0.0205 0.0688 0.0472
Trypanosoma brucei histone deacetylase 1 0.2417 1 1
Entamoeba histolytica histone deacetylase, putative 0.2417 1 1
Echinococcus granulosus histone deacetylase 0.1256 0.5114 0.5001
Schistosoma mansoni histone deacetylase 4 5 0.1256 0.5114 0.5114
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0095 0.0227 0.0227
Loa Loa (eye worm) histone deacetylase 0.1256 0.5114 0.5114
Echinococcus granulosus histone deacetylase 6 0.1256 0.5114 0.5001
Schistosoma mansoni hypothetical protein 0.0205 0.0688 0.0688
Echinococcus granulosus histone deacetylase 7 0.1256 0.5114 0.5001
Toxoplasma gondii histone deacetylase HDAC1 0.1256 0.5114 0.5001
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.008 0.008
Loa Loa (eye worm) histone deacetylase 1 0.2417 1 1
Plasmodium vivax histone deacetylase, putative 0.0823 0.329 0.3134
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0095 0.0227 0.0227
Echinococcus granulosus histone deacetylase 3 0.2417 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0823 0.329 1
Loa Loa (eye worm) hypothetical protein 0.006 0.008 0.008
Schistosoma mansoni histone deacetylase 4 5 0.1256 0.5114 0.5114
Trypanosoma cruzi histone deacetylase, putative 0.1256 0.5114 0.5001
Leishmania major histone deacetylase, putative 0.1256 0.5114 0.5001
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0683 0.2701 0.2532
Loa Loa (eye worm) histone deacetylase 11 0.0823 0.329 0.329

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0323 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) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 100 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.

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