Detailed information for compound 1487668

Basic information

Technical information
  • TDR Targets ID: 1487668
  • Name: [1-[(3-morpholin-4-ylsulfonylphenyl)amino]-1- oxopropan-2-yl] 4-amino-5-chloro-2-methoxyben zoate
  • MW: 497.949 | Formula: C21H24ClN3O7S
  • H donors: 2 H acceptors: 4 LogP: 1.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(N)c(cc1C(=O)OC(C(=O)Nc1cccc(c1)S(=O)(=O)N1CCOCC1)C)Cl
  • InChi: 1S/C21H24ClN3O7S/c1-13(32-21(27)16-11-17(22)18(23)12-19(16)30-2)20(26)24-14-4-3-5-15(10-14)33(28,29)25-6-8-31-9-7-25/h3-5,10-13H,6-9,23H2,1-2H3,(H,24,26)
  • InChiKey: HZACJHIPMPFMFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [1-methyl-2-[(3-morpholinosulfonylphenyl)amino]-2-oxo-ethyl] 4-amino-5-chloro-2-methoxy-benzoate
  • 4-amino-5-chloro-2-methoxybenzoic acid [1-methyl-2-[(3-morpholinosulfonylphenyl)amino]-2-oxoethyl] ester
  • 4-amino-5-chloro-2-methoxy-benzoic acid [2-keto-1-methyl-2-[(3-morpholinosulfonylphenyl)amino]ethyl] ester
  • [1-[(3-morpholin-4-ylsulfonylphenyl)amino]-1-oxo-propan-2-yl] 4-amino-5-chloro-2-methoxy-benzoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
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
Loa Loa (eye worm) 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
Brugia malayi 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 0.0404 0.7468 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.2043 0.2043
Schistosoma mansoni furin-1 (S08 family) 0.0218 0.2603 0.2603
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0501 1 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0305 0.4865 0.6515
Brugia malayi celfurPC protein 0.0404 0.7468 0.7285
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0673 0.0673
Loa Loa (eye worm) hypothetical protein 0.0501 1 1
Brugia malayi hypothetical protein 0.0182 0.1674 0.1073
Loa Loa (eye worm) hypothetical protein 0.0182 0.1674 0.1674
Giardia lamblia High cysteine membrane protein Group 2 0.0186 0.1773 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.0315 0.5135 0.4784
Brugia malayi proprotein convertase 2 0.0315 0.5135 0.4784
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0305 0.4865 1
Loa Loa (eye worm) endoprotease bli-4 0.0501 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0673 0.0673
Echinococcus granulosus furin 0.0501 1 1
Onchocerca volvulus 0.0182 0.1674 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0305 0.4865 1
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0305 0.4865 0.4865
Echinococcus multilocularis neuroendocrine convertase 2 0.0315 0.5135 0.6877
Echinococcus granulosus neuroendocrine convertase 2 0.0315 0.5135 0.5135

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 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) 3.5481 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) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) 18.526 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) 20.5962 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 Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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