Detailed information for compound 211125

Basic information

Technical information
  • TDR Targets ID: 211125
  • Name: (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3 -yl)-(3,4-dichlorophenyl)methanone
  • MW: 326.241 | Formula: C15H13Cl2NOS
  • H donors: 1 H acceptors: 1 LogP: 5.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1sc2c(c1C(=O)c1ccc(c(c1)Cl)Cl)CCCC2
  • InChi: 1S/C15H13Cl2NOS/c16-10-6-5-8(7-11(10)17)14(19)13-9-3-1-2-4-12(9)20-15(13)18/h5-7H,1-4,18H2
  • InChiKey: VBHZVGMOPSACQD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-(3,4-dichlorophenyl)methanone
  • (2-azanyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(3,4-dichlorophenyl)methanone
  • NCI60_040696
  • NSC718003

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Adenosine A1 receptor Starlite/ChEMBL 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
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nmda type glutamate receptor 0.0166 0.5966 0.5966
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.012 0.3057 0.5
Chlamydia trachomatis glutamine binding protein 0.012 0.3057 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.012 0.3057 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0166 0.5966 0.5966
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.012 0.3057 0.5
Schistosoma mansoni tumor necrosis factor receptor related 0.0231 1 1
Echinococcus multilocularis nmda type glutamate receptor 0.0166 0.5966 0.5966
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.012 0.3057 0.5
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0231 1 1
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.012 0.3057 0.5

Activities

Activity type Activity value Assay description Source Reference
Antagonism (functional) = 34.7 % Antagonistic activity expressed as percent displacement of 0.4 nM of [3H]-DPCPX from adenosine A1 receptors in rat brain cortex membranes at 10 uM ChEMBL. 10479294
Antagonism (functional) = 34.7 % Antagonistic activity expressed as percent displacement of 0.4 nM of [3H]-DPCPX from adenosine A1 receptors in rat brain cortex membranes at 10 uM ChEMBL. 10479294
EC50 (binding) = 6.2 uM Enhanced 0.5 nM [3H]-CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA ChEMBL. 10479294
EC50 (binding) = 6.2 uM Enhanced 0.5 nM [3H]-CCPA dissociation from adenosine A1 receptor of rat brain cortex membranes compared to 100 uM CPA ChEMBL. 10479294
Enhancement (binding) = 151 % Enhancing activity at 10 microM PD 81,723 (100%) at Adenosine A1 receptor in rat brain cortex membranes ChEMBL. 10479294
Enhancement (binding) = 151 % Enhancing activity at 10 microM PD 81,723 (100%) at Adenosine A1 receptor in rat brain cortex membranes ChEMBL. 10479294
GI50 (functional) -4.646 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) -4.61 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) -4.344 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) -4.235 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) -4.226 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.172 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.144 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 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 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

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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