Detailed information for compound 1701631

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 649.219 | Formula: C34H33ClN2O5S2
  • H donors: 0 H acceptors: 5 LogP: 6.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1ccc(cc1)S(=O)(=O)N1C[C@H]2C(=O)C[C@H](N([C@H]2C[C@H]1c1ccccc1)S(=O)(=O)c1ccc(cc1)C)c1cccc(c1)Cl
  • InChi: 1S/C34H33ClN2O5S2/c1-23-11-15-28(16-12-23)43(39,40)36-22-30-33(20-31(36)25-7-4-3-5-8-25)37(44(41,42)29-17-13-24(2)14-18-29)32(21-34(30)38)26-9-6-10-27(35)19-26/h3-19,30-33H,20-22H2,1-2H3/t30-,31+,32+,33+/m1/s1
  • InChiKey: PQKCJUJISHFBIQ-GJBCSVNNSA-N  


Substructure search Similarity search

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 ataxin 2 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0063 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0287 0.0212
Plasmodium vivax hypothetical protein 0.0041 0.0149 0.3164
Loa Loa (eye worm) hypothetical protein 0.0063 0.0305 0.023
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0076 0.5
Loa Loa (eye worm) hypothetical protein 0.0229 0.1482 0.1417
Echinococcus granulosus lysine specific histone demethylase 1A 0.0063 0.0305 0.0343
Onchocerca volvulus 0.0247 0.1607 0.1481
Echinococcus multilocularis protoporphyrinogen oxidase 0.0063 0.0305 0.0347
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0152 0.0157
Brugia malayi Serotonin receptor 0.0458 0.3106 0.3199
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0229 0.1482 0.2959
Loa Loa (eye worm) hypothetical protein 0.0041 0.0149 0.0073
Schistosoma mansoni zinc finger protein 0.0041 0.0149 0.0001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0149 0.0073
Brugia malayi Myb-like DNA-binding domain containing protein 0.0041 0.0149 0.0153
Schistosoma mansoni amine oxidase 0.0063 0.0305 0.1172
Loa Loa (eye worm) hypothetical protein 0.0041 0.0152 0.0076
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0252 0.0229
Brugia malayi hypothetical protein 0.003 0.0076 0.0079
Trypanosoma cruzi UDP-galactopyranose mutase 0.0063 0.0305 1
Brugia malayi SWIRM domain containing protein 0.0247 0.1607 0.1655
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0287 0.0296
Brugia malayi amine oxidase, flavin-containing family protein 0.008 0.043 0.0443
Brugia malayi ELM2 domain containing protein 0.0041 0.0149 0.0153
Onchocerca volvulus CoRest homolog 0.1432 1 1
Schistosoma mansoni amine oxidase 0.0063 0.0305 0.1172
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0063 0.0305 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0252 0.0227
Loa Loa (eye worm) hypothetical protein 0.0041 0.0149 0.0073
Plasmodium vivax hypothetical protein, conserved 0.0063 0.0305 1
Toxoplasma gondii histone lysine-specific demethylase 0.0063 0.0305 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0063 0.0305 0.5
Echinococcus multilocularis 0.0063 0.0305 0.0347
Brugia malayi hypothetical protein 0.0063 0.0305 0.0314
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0063 0.0305 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0252 0.0177
Loa Loa (eye worm) hypothetical protein 0.0247 0.1607 0.1543
Trypanosoma cruzi UDP-galactopyranose mutase 0.0063 0.0305 1
Loa Loa (eye worm) hypothetical protein 0.008 0.043 0.0356
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0252 0.0774
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0229 0.1482 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0063 0.0305 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0331 0.2203 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0252 0.0259
Plasmodium vivax hypothetical protein, conserved 0.0063 0.0305 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0252 0.0774
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0252 0.0229
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0252 0.0227
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0331 0.2203 1
Loa Loa (eye worm) hypothetical protein 0.1391 0.9712 0.971
Schistosoma mansoni hypothetical protein 0.0041 0.0152 0.0027
Echinococcus granulosus hypothetical protein 0.0684 0.4704 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0252 0.0774
Loa Loa (eye worm) hypothetical protein 0.0229 0.1482 0.1417
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0268 0.1759 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0229 0.1482 0.2927
Plasmodium falciparum protoporphyrinogen oxidase 0.0063 0.0305 1
Echinococcus multilocularis conserved hypothetical protein 0.0677 0.4655 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0287 0.0296
Chlamydia trachomatis protoporphyrinogen oxidase 0.0063 0.0305 0.5
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0063 0.0305 0.1172
Loa Loa (eye worm) GATA zinc finger family protein 0.0041 0.0149 0.0073
Brugia malayi ELM2 domain containing protein 0.0041 0.0149 0.0153
Loa Loa (eye worm) hypothetical protein 0.0063 0.0305 0.023
Brugia malayi Myb-like DNA-binding domain containing protein 0.1391 0.9712 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0063 0.0305 1
Leishmania major UDP-galactopyranose mutase 0.0063 0.0305 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0287 0.0212

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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

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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