Detailed information for compound 1583645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.87 | Formula: C19H18ClNOS
  • H donors: 1 H acceptors: 2 LogP: 5.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(c1scc(n1)c1cccc(c1)C(C)C)O
  • InChi: 1S/C19H18ClNOS/c1-12(2)13-5-3-6-14(9-13)17-11-23-19(21-17)18(22)15-7-4-8-16(20)10-15/h3-12,18,22H,1-2H3
  • InChiKey: XMXOOKCCXKRQNL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein 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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0024 0.0377 0.0388
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377
Loa Loa (eye worm) hypothetical protein 0.006 0.3289 0.3289
Brugia malayi Carboxylesterase family protein 0.0141 0.9719 0.9719
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0377 0.0388
Brugia malayi Carboxylesterase family protein 0.0024 0.0377 0.0377
Loa Loa (eye worm) hypothetical protein 0.0141 0.9719 0.9719
Onchocerca volvulus 0.0024 0.0377 0.5
Echinococcus granulosus acetylcholinesterase 0.0141 0.9719 1
Echinococcus multilocularis acetylcholinesterase 0.0141 0.9719 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0377 0.5
Brugia malayi Carboxylesterase family protein 0.0024 0.0377 0.0377
Echinococcus multilocularis acetylcholinesterase 0.0141 0.9719 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0377 0.0388
Echinococcus multilocularis para nitrobenzyl esterase 0.0024 0.0377 0.0388
Brugia malayi hypothetical protein 0.0024 0.0377 0.0377
Brugia malayi Carboxylesterase family protein 0.0141 0.9719 0.9719
Echinococcus granulosus para nitrobenzyl esterase 0.0024 0.0377 0.0388
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1767 0.1767
Echinococcus granulosus acetylcholinesterase 0.0141 0.9719 1
Echinococcus multilocularis neuroligin 0.0024 0.0377 0.0388
Schistosoma mansoni neuroligin 3 (S09 family) 0.0024 0.0377 0.0388
Loa Loa (eye worm) acetylcholinesterase 1 0.0141 0.9719 0.9719
Onchocerca volvulus 0.0024 0.0377 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0024 0.0377 0.0388
Loa Loa (eye worm) carboxylesterase 0.0024 0.0377 0.0377
Onchocerca volvulus 0.0024 0.0377 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3289 0.3289
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0024 0.0377 0.0388
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0.0377 0.5
Echinococcus granulosus carboxylesterase 5A 0.0141 0.9719 1
Loa Loa (eye worm) carboxylesterase 0.0141 0.9719 0.9719
Onchocerca volvulus 0.0024 0.0377 0.5
Echinococcus granulosus neuroligin 0.0024 0.0377 0.0388
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0.0377 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0141 0.9719 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3289 0.3289
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0.0377 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1767 0.1767
Brugia malayi Carboxylesterase family protein 0.0024 0.0377 0.0377
Schistosoma mansoni acetylcholinesterase 0.0024 0.0377 0.0388
Schistosoma mansoni BC026374 protein (S09 family) 0.0024 0.0377 0.0388
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377
Brugia malayi Carboxylesterase family protein 0.0024 0.0377 0.0377
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377
Echinococcus granulosus BC026374 protein S09 family 0.0024 0.0377 0.0388
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0.0377 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377
Loa Loa (eye worm) carboxylesterase 0.0024 0.0377 0.0377
Schistosoma mansoni hypothetical protein 0.0041 0.1767 0.1818
Echinococcus multilocularis carboxylesterase 5A 0.0141 0.9719 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3289 0.3289
Echinococcus multilocularis BC026374 protein (S09 family) 0.0024 0.0377 0.0388
Schistosoma mansoni gliotactin 0.0024 0.0377 0.0388
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0.0377 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.9719 0.9719
Onchocerca volvulus 0.0024 0.0377 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0377

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) 69.513 uM PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17. (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) 14.1254 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) 22.3872 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 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

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

No literature references available for this target.

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