Detailed information for compound 282516

Basic information

Technical information
  • TDR Targets ID: 282516
  • Name: O-(2-phenoxyethyl) N-(4-chlorobenzoyl)-N-phen ylcarbamothioate
  • MW: 411.901 | Formula: C22H18ClNO3S
  • H donors: 0 H acceptors: 1 LogP: 6.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(=O)N(c1ccccc1)C(=S)OCCOc1ccccc1
  • InChi: 1S/C22H18ClNO3S/c23-18-13-11-17(12-14-18)21(25)24(19-7-3-1-4-8-19)22(28)27-16-15-26-20-9-5-2-6-10-20/h1-14H,15-16H2
  • InChiKey: WQZSVPCGCSOLCL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O-(2-phenoxyethyl) N-(4-chlorobenzoyl)-N-phenyl-carbamothioate
  • N-[(4-chlorophenyl)-oxomethyl]-N-phenylcarbamothioic acid O-(2-phenoxyethyl) ester
  • O-(2-phenoxyethyl) N-(4-chlorophenyl)carbonyl-N-phenyl-carbamothioate
  • N-(4-chlorobenzoyl)-N-phenyl-thiocarbamic acid O-(2-phenoxyethyl) ester
  • O-[2-(phenoxy)ethyl] [(4-chlorobenzoyl)-phenylamino]methanethioate
  • O-[2-(phenoxy)ethyl] [(4-chlorobenzoyl)-phenyl-amino]methanethioate
  • [[(4-chlorophenyl)-oxomethyl]-phenylamino]methanethioic acid O-[2-(phenoxy)ethyl] ester
  • [(4-chlorobenzoyl)-phenyl-amino]methanethioic acid O-[2-(phenoxy)ethyl] ester
  • O-[2-(phenoxy)ethyl] [(4-chlorophenyl)carbonyl-phenyl-amino]methanethioate
  • AIDS165889
  • AIDS-165889
  • NSC703470
  • O-(2-Phenoxyethyl) 4-chlorobenzoyl (phenyl)thiocarbamate
  • NCI60_036979

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 reverse transcriptase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni hypothetical protein Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma congolense RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Trypanosoma brucei RNA helicase, putative Get druggable targets OG5_139608 All targets in OG5_139608
Plasmodium yoelii integrase-related Get druggable targets OG5_139608 All targets in OG5_139608
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nmda type glutamate receptor 0.0501 0.5017 0.1439
Chlamydia trachomatis glutamine binding protein 0.0115 0.0192 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0546 0.5581 1
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0115 0.0192 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0115 0.0192 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0501 0.5017 0.7127
Echinococcus multilocularis nmda type glutamate receptor 0.0638 0.6736 1
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0115 0.0192 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0115 0.0192 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0478 0.4729 0.6645
Echinococcus granulosus nmda type glutamate receptor 0.0638 0.6736 1
Trypanosoma brucei RNA helicase, putative 0.01 0 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0115 0.0192 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 133 uM Concentration required to reduce the viability of mock-infected MT-4 cells by 50% was determined by MTT method ChEMBL. 12593657
EC50 (functional) = 10.3 uM Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method ChEMBL. 12593657
EC50 (functional) = 10.3 uM Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method ChEMBL. 12593657
GI50 (functional) -6.73 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.476 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.78 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.761 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.742 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.731 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.723 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.715 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.692 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
SI (functional) = 12.9 Selectivity index which is the ratio of CC50 and EC50 was determibned ChEMBL. 12593657

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.
 
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

1 literature reference was collected for this gene.

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