Detailed information for compound 1202606

Basic information

Technical information
  • TDR Targets ID: 1202606
  • Name: MLS001007469
  • MW: 453.511 | Formula: C23H23N3O5S
  • H donors: 0 H acceptors: 5 LogP: 2.51 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(C1CCS(=O)(=O)C1)C)COC(=O)c1cn(nc1c1ccccc1)c1ccccc1
  • InChi: 1S/C23H23N3O5S/c1-25(19-12-13-32(29,30)16-19)21(27)15-31-23(28)20-14-26(18-10-6-3-7-11-18)24-22(20)17-8-4-2-5-9-17/h2-11,14,19H,12-13,15-16H2,1H3
  • InChiKey: ATEZSLAFDQKFQN-UHFFFAOYSA-N  

Network

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Synonyms

  • SMR000352671
  • T5232095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Saccharomyces cerevisiae Rce1p 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
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
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
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
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
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum expressed protein Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania donovani CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Trypanosoma brucei gambiense CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48), putative Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania mexicana CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi CAAX prenyl protease 2, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Giardia lamblia Hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus granulosus CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma mansoni family U48 unassigned peptidase (U48 family) Get druggable targets OG5_129169 All targets in OG5_129169
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
Trypanosoma brucei CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Leishmania braziliensis CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0023 0.0023
Brugia malayi Carboxylesterase family protein 0.0263 0.1606 0.1606
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0207 0.0207
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0023 0.0023
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0023 0.0023
Onchocerca volvulus 0.0263 0.1606 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0432 0.0432
Brugia malayi Carboxylesterase family protein 0.1554 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.0432 0.0432
Echinococcus granulosus acetylcholinesterase 0.1554 1 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Loa Loa (eye worm) acetylcholinesterase 1 0.1554 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0263 0.1606 1
Echinococcus granulosus carbonic anhydrase II 0.0175 0.1033 0.1033
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0082 0.0432 0.0432
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0175 0.1033 0.1033
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Echinococcus granulosus carbonic anhydrase 0.0082 0.0432 0.0432
Giardia lamblia Hypothetical protein 0.0111 0.0618 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.0965 0.0965
Brugia malayi hypothetical protein 0.0232 0.1408 0.1408
Brugia malayi hypothetical protein 0.0263 0.1606 0.1606
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 0.0618 0.5982
Plasmodium falciparum carbonic anhydrase 0.0082 0.0432 1
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0023
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0263 0.1606 0.1606
Echinococcus multilocularis carbonic anhydrase 0.0082 0.0432 0.0432
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.0618 0.0618
Schistosoma mansoni survival motor neuron protein 0.0047 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0023
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 0.0618 0.5982
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0175 0.1033 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.029 0.029
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.0618 0.0618
Echinococcus multilocularis carbonic anhydrase 0.0082 0.0432 0.0432
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0023 0.0023
Chlamydia trachomatis hypothetical protein 0.0023 0.0048 0.5
Echinococcus granulosus carbonic anhydrase 0.0082 0.0432 0.0432
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0258 0.0258
Entamoeba histolytica CAAX prenyl protease family 0.0111 0.0618 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0082 0.0432 0.0432
Echinococcus granulosus BC026374 protein S09 family 0.0263 0.1606 0.1606
Toxoplasma gondii CAAX amino terminal protease family protein 0.0023 0.0048 0.1101
Toxoplasma gondii hypothetical protein 0.0082 0.0432 1
Echinococcus multilocularis neuropeptide receptor A26 0.0454 0.2849 0.2849
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0023
Schistosoma mansoni neuroligin 3 (S09 family) 0.0263 0.1606 0.1606
Loa Loa (eye worm) carbonic anhydrase 3 0.0175 0.1033 0.1033
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0023 0.0023
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.0432 0.0432
Brugia malayi Carboxylesterase family protein 0.0263 0.1606 0.1606
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0023 0.0023
Echinococcus granulosus acetylcholinesterase 0.1554 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.1408 0.1408
Schistosoma mansoni gliotactin 0.0263 0.1606 0.1606
Loa Loa (eye worm) hypothetical protein 0.1554 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0263 0.1606 1
Echinococcus multilocularis geminin 0.0164 0.0965 0.0965
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1554 1 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0175 0.1033 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0263 0.1606 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.1408 0.1408
Echinococcus granulosus neuropeptide receptor A26 0.0454 0.2849 0.2849
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0023 0.0048 0.0296
Echinococcus multilocularis carbonic anhydrase 0.0082 0.0432 0.0432
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0263 0.1606 0.1606
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0258 0.0258
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 0.0618 0.5982
Onchocerca volvulus 0.0263 0.1606 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0258 0.0258
Echinococcus multilocularis GPCR, family 2 0.0019 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0263 0.1606 0.1606
Schistosoma mansoni BC026374 protein (S09 family) 0.0263 0.1606 0.1606
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0175 0.1033 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0175 0.1033 0.1033
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0175 0.1033 0.1033
Toxoplasma gondii hypothetical protein 0.0023 0.0048 0.1101
Plasmodium vivax protease, putative 0.0023 0.0048 1
Plasmodium falciparum protease, putative 0.0023 0.0048 0.1101
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.0258
Echinococcus granulosus GPCR family 2 0.0019 0.0023 0.0023
Schistosoma mansoni carbonic anhydrase 0.0082 0.0432 0.0432
Echinococcus multilocularis neuroligin 0.0263 0.1606 0.1606
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.029 0.029
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0263 0.1606 1
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.0432 0.0432
Echinococcus multilocularis carbonic anhydrase II 0.0175 0.1033 0.1033
Brugia malayi CAAX amino terminal protease family protein 0.0111 0.0618 0.0618
Echinococcus multilocularis para nitrobenzyl esterase 0.0263 0.1606 0.1606
Echinococcus granulosus neuroligin 0.0263 0.1606 0.1606
Echinococcus granulosus carboxylesterase 5A 0.1554 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.0258
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0258 0.0258
Loa Loa (eye worm) hypothetical protein 0.006 0.029 0.029
Toxoplasma gondii hypothetical protein 0.0023 0.0048 0.1101
Mycobacterium tuberculosis Probable integral membrane protein 0.0023 0.0048 0.0296
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0258 0.0258
Echinococcus granulosus carbonic anhydrase 0.0082 0.0432 0.0432
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0263 0.1606 0.1606
Trichomonas vaginalis spcc417.12 protein, putative 0.0263 0.1606 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0048 0.0296
Onchocerca volvulus 0.0263 0.1606 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0258 0.0258
Schistosoma mansoni hypothetical protein 0.0082 0.0432 0.0432
Onchocerca volvulus 0.0263 0.1606 1
Schistosoma mansoni hypothetical protein 0.0019 0.0023 0.0023
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.0432 0.0432
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.029 0.029
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0082 0.0432 0.0432
Brugia malayi Carboxylesterase family protein 0.0263 0.1606 0.1606
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0263 0.1606 1
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 0.0618 0.0618
Schistosoma mansoni hypothetical protein 0.0164 0.0965 0.0965
Loa Loa (eye worm) hypothetical protein 0.1554 1 1
Treponema pallidum hypothetical protein 0.0023 0.0048 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0023 0.0023
Echinococcus multilocularis neuropeptide s receptor 0.0454 0.2849 0.2849
Loa Loa (eye worm) carboxylesterase 0.0263 0.1606 0.1606
Echinococcus multilocularis acetylcholinesterase 0.1554 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.0432 0.0432
Echinococcus granulosus geminin 0.0164 0.0965 0.0965
Schistosoma mansoni acetylcholinesterase 0.0263 0.1606 0.1606
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0263 0.1606 0.1606
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0175 0.1033 0.1033
Echinococcus multilocularis acetylcholinesterase 0.1554 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0023 0.0048 0.0296
Leishmania major carbonic anhydrase-like protein 0.0175 0.1033 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.0432 0.0432
Loa Loa (eye worm) hypothetical protein 0.0082 0.0432 0.0432
Brugia malayi Carboxylesterase family protein 0.0263 0.1606 0.1606
Echinococcus granulosus neuropeptide s receptor 0.0454 0.2849 0.2849
Loa Loa (eye worm) carboxylesterase 0.0263 0.1606 0.1606
Loa Loa (eye worm) hypothetical protein 0.0041 0.0167 0.0167
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0258 0.0258
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0167 0.0167
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0175 0.1033 0.1033
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 0.0618 0.5982
Echinococcus granulosus CAAX prenyl protease 2 0.0111 0.0618 0.0618
Schistosoma mansoni hypothetical protein 0.0041 0.0167 0.0167
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.1408 0.1408
Loa Loa (eye worm) hypothetical protein 0.0111 0.0618 0.0618
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.0432 0.0432
Echinococcus multilocularis BC026374 protein (S09 family) 0.0263 0.1606 0.1606
Loa Loa (eye worm) carboxylesterase 0.1554 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0263 0.1606 0.1606
Echinococcus multilocularis carboxylesterase 5A 0.1554 1 1
Onchocerca volvulus 0.0263 0.1606 1
Loa Loa (eye worm) hypothetical protein 0.0263 0.1606 0.1606
Schistosoma mansoni hypothetical protein 0.0047 0.0207 0.0207

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 0.6788 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
AC50 (binding) = 25.09 uM PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618] ChEMBL. No reference
Potency (functional) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 15.8489 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 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

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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