Detailed information for compound 1233308

Basic information

Technical information
  • TDR Targets ID: 1233308
  • Name: [2-(cyclohexylamino)-2-oxoethyl] 2-[(4-chloro phenyl)sulfonylamino]acetate
  • MW: 388.866 | Formula: C16H21ClN2O5S
  • H donors: 2 H acceptors: 4 LogP: 2.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCCCC1)COC(=O)CNS(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C16H21ClN2O5S/c17-12-6-8-14(9-7-12)25(22,23)18-10-16(21)24-11-15(20)19-13-4-2-1-3-5-13/h6-9,13,18H,1-5,10-11H2,(H,19,20)
  • InChiKey: XMZJFVVWAMXERY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(cyclohexylamino)-2-oxo-ethyl] 2-[(4-chlorophenyl)sulfonylamino]acetate
  • 2-[(4-chlorophenyl)sulfonylamino]acetic acid [2-(cyclohexylamino)-2-oxoethyl] ester
  • 2-[(4-chlorophenyl)sulfonylamino]acetic acid [2-(cyclohexylamino)-2-keto-ethyl] ester
  • [2-(cyclohexylamino)-2-oxo-ethyl] 2-[(4-chlorophenyl)sulfonylamino]ethanoate
  • ZINC03333991

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
Loa Loa (eye worm) hypothetical protein 0.006 0.0316 0.0316
Loa Loa (eye worm) hypothetical protein 0.0645 1 1
Echinococcus granulosus neuroendocrine convertase 2 0.0405 0.6031 0.5135
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0392 0.581 1
Echinococcus multilocularis 0.052 0.7934 1
Echinococcus granulosus furin 0.0645 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0152 0.1841 0.1032
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0645 1 1
Loa Loa (eye worm) hypothetical protein 0.0253 0.3508 0.3508
Brugia malayi celfurPC protein 0.052 0.7934 0.7934
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0152 0.1841 0.1032
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0316 0.0316
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0152 0.1841 0.1841
Brugia malayi proprotein convertase 2 0.0405 0.6031 0.6031
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0152 0.1841 0.1032
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0392 0.581 0.4865
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0392 0.581 0.6515
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0316 0.0316
Loa Loa (eye worm) endoprotease bli-4 0.0645 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.2708 0.2708
Schistosoma mansoni hypothetical protein 0.0125 0.1384 0.1384
Giardia lamblia High cysteine membrane protein Group 2 0.024 0.3288 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0405 0.6031 0.6031
Echinococcus granulosus geminin 0.0205 0.2708 0.1063
Echinococcus multilocularis geminin 0.0205 0.2708 0.1423
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0152 0.1841 0.1032
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0316 0.0316
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0392 0.581 1
Loa Loa (eye worm) proprotein convertase 2 0.0152 0.1841 0.1841
Schistosoma mansoni furin-1 (S08 family) 0.028 0.3965 0.3965
Echinococcus multilocularis neuroendocrine convertase 2 0.0405 0.6031 0.6877
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0152 0.1841 0.1032
Schistosoma mansoni hypothetical protein 0.0205 0.2708 0.2708
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0152 0.1841 0.1032

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1458 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) 0.5012 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) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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.

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