Detailed information for compound 1296433

Basic information

Technical information
  • TDR Targets ID: 1296433
  • Name: 2-[3-(2-bromo-4-chlorophenoxy)propyl]-3,4-dih ydro-1H-isoquinoline hydrochloride
  • MW: 417.168 | Formula: C18H20BrCl2NO
  • H donors: 0 H acceptors: 0 LogP: 5.94 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(c(c1)Br)OCCCN1CCc2c(C1)cccc2.Cl
  • InChi: 1S/C18H19BrClNO.ClH/c19-17-12-16(20)6-7-18(17)22-11-3-9-21-10-8-14-4-1-2-5-15(14)13-21;/h1-2,4-7,12H,3,8-11,13H2;1H
  • InChiKey: YCVUVSZKXIAYMN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[3-(2-bromo-4-chloro-phenoxy)propyl]-3,4-dihydro-1H-isoquinoline hydrochloride
  • SMR000497847
  • 2-[3-(2-bromo-4-chlorophenoxy)propyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
  • MLS000974295

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.338 0.3243
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.338 0.7333
Echinococcus multilocularis zinc finger protein 0.0021 0.0411 0.0592
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0203 0.0083
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0169 0.0366
Brugia malayi Bromodomain containing protein 0.0042 0.221 0.2049
Echinococcus granulosus GPCR family 2 0.0019 0.0203 0.0083
Schistosoma mansoni methyl-cpg binding protein mbd 0.0019 0.0169 0.0366
Loa Loa (eye worm) hypothetical protein 0.0047 0.2627 0.2501
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0227 0.006
Loa Loa (eye worm) hypothetical protein 0.006 0.3816 0.371
Schistosoma mansoni bromodomain containing protein 0.0069 0.461 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0203 0.0083
Brugia malayi Bromodomain containing protein 0.0082 0.5736 0.5647
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.1982 0.4427
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2144 0.1981
Loa Loa (eye worm) hypothetical protein 0.0045 0.2444 0.2314
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0065 0.4266 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.338 0.3267
Echinococcus granulosus zinc finger protein 0.0021 0.0411 0.0592
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0203 0.0083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.338 0.7839
Schistosoma mansoni hypothetical protein 0.0023 0.0513 0.1112
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0025 0.0696 0.151
Schistosoma mansoni hypothetical protein 0.0019 0.0203 0.044
Echinococcus granulosus fetal alzheimer antigen falz 0.0025 0.0696 0.1287
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0169 0.0366
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0019 0.0169 0.0366
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.338 0.7839
Schistosoma mansoni hypothetical protein 0.0019 0.0203 0.044
Schistosoma mansoni hypothetical protein 0.0019 0.0203 0.044
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3816 0.3688
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0025 0.0696 0.1287
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0513 0.035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.338 0.7839
Loa Loa (eye worm) hypothetical protein 0.0042 0.2217 0.2083
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3816 0.3688
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0203 0.0083
Brugia malayi PHD-finger family protein 0.0027 0.0923 0.0736
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.338 0.7333
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.1982 0.4427
Schistosoma mansoni hypothetical protein 0.0041 0.2144 0.465
Loa Loa (eye worm) hypothetical protein 0.0041 0.2144 0.2009
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0203 0.0083
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3816 0.371
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.338 0.7333
Schistosoma mansoni hypothetical protein 0.0019 0.0203 0.044
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0065 0.4266 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0203 0.0035
Schistosoma mansoni zinc finger protein 0.0021 0.0411 0.0891
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0203 0.0035
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.338 0.7839
Loa Loa (eye worm) hypothetical protein 0.0077 0.5325 0.5245

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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