Detailed information for compound 556880

Basic information

Technical information
  • TDR Targets ID: 556880
  • Name: methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahyd rocyclopenta[b]indol-2-yl]-2-fluoro-2-(2-pyri dylsulfonyl)acetate
  • MW: 422.858 | Formula: C19H16ClFN2O4S
  • H donors: 1 H acceptors: 4 LogP: 3.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@](S(=O)(=O)c1ccccn1)([C@H]1Cc2c(C1)c1c([nH]2)ccc(c1)Cl)F
  • InChi: 1S/C19H16ClFN2O4S/c1-27-18(24)19(21,28(25,26)17-4-2-3-7-22-17)11-8-13-14-10-12(20)5-6-15(14)23-16(13)9-11/h2-7,10-11,23H,8-9H2,1H3/t11-,19+/m1/s1
  • InChiKey: TWQMTZMVDLJNNX-WYRIXSBYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-(2-pyridylsulfonyl)acetic acid methyl ester
  • methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonyl-ethanoate
  • methyl (2S)-2-[(2R)-7-chloro-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]-2-fluoro-2-pyridin-2-ylsulfonylacetate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear receptor subfamily 1, group H, member 3 Starlite/ChEMBL References
Homo sapiens nuclear receptor subfamily 1, group H, member 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor nuclear receptor subfamily 1, group H, member 3 387 aa 321 aa 28.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus histone acetyltransferase MYST2 0.0057 0.124 0.1388
Brugia malayi RNA binding protein 0.0067 0.1594 0.1784
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1074 0.1203
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0488 0.0546
Onchocerca volvulus 0.0031 0.0329 0.0499
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.11 0.1231
Schistosoma mansoni hypothetical protein 0.0056 0.1202 0.1202
Brugia malayi hypothetical protein 0.0141 0.4252 0.4761
Onchocerca volvulus Huntingtin homolog 0.0141 0.4252 0.645
Schistosoma mansoni hypothetical protein 0.0036 0.0488 0.0488
Echinococcus granulosus muscleblind protein 0.0148 0.4493 0.503
Brugia malayi ecdysteroid receptor 0.0207 0.6593 0.7381
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1594 0.1594
Schistosoma mansoni hypothetical protein 0.0178 0.5568 0.5568
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1594 0.1784
Loa Loa (eye worm) MBCTL1 0.0057 0.124 0.1388
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0994 0.0994
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.005 0.0994 0.1508
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0196 0.6208 0.6951
Echinococcus multilocularis survival motor neuron protein 1 0.0273 0.8932 1
Brugia malayi mbt repeat family protein 0.005 0.0994 0.1113
Loa Loa (eye worm) hypothetical protein 0.005 0.0994 0.1113
Schistosoma mansoni intermediate filament proteins 0.0031 0.0329 0.0329
Loa Loa (eye worm) hypothetical protein 0.0027 0.0165 0.0185
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.11 0.1231
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1594 0.1594
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.11 0.11
Loa Loa (eye worm) hypothetical protein 0.0158 0.4838 0.5417
Schistosoma mansoni hypothetical protein 0.0178 0.5568 0.5568
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0057 0.124 0.1388
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0165 0.5
Brugia malayi Muscleblind-like protein 0.0148 0.4493 0.503
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0329 0.0368
Onchocerca volvulus 0.0056 0.1202 0.1823
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.11 0.11
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.1202 0.1346
Loa Loa (eye worm) hypothetical protein 0.0207 0.6593 0.7381
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.005 0.0994 0.0994
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0329 0.0368
Echinococcus multilocularis lamin dm0 0.0031 0.0329 0.0368
Onchocerca volvulus 0.0158 0.4838 0.7339
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.11 0.11
Loa Loa (eye worm) hypothetical protein 0.0273 0.8932 1
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1594 0.1784
Echinococcus multilocularis geminin 0.0178 0.5568 0.6234
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0165 0.5
Echinococcus multilocularis muscleblind protein 0.0148 0.4493 0.503
Onchocerca volvulus Bile acid receptor homolog 0.0207 0.6593 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.005 0.0994 0.1113
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.11 0.1231
Loa Loa (eye worm) hypothetical protein 0.0141 0.4252 0.4761
Onchocerca volvulus Huntingtin homolog 0.0141 0.4252 0.645
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1594 0.1784
Loa Loa (eye worm) hypothetical protein 0.0036 0.0488 0.0546
Schistosoma mansoni lamin 0.0031 0.0329 0.0329
Loa Loa (eye worm) hypothetical protein 0.0148 0.4493 0.503
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0165 0.5
Brugia malayi hypothetical protein 0.0158 0.4838 0.5417
Loa Loa (eye worm) hypothetical protein 0.0031 0.0308 0.0345
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0057 0.124 0.1388
Onchocerca volvulus 0.005 0.0994 0.1508
Schistosoma mansoni lamin 0.0031 0.0329 0.0329
Onchocerca volvulus 0.0031 0.0329 0.0499
Loa Loa (eye worm) hypothetical protein 0.0052 0.1074 0.1203
Brugia malayi mbt repeat family protein 0.005 0.0994 0.1113
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0165 0.5
Echinococcus multilocularis muscleblind protein 1 0.0148 0.4493 0.503
Brugia malayi TAR-binding protein 0.0067 0.1594 0.1784
Brugia malayi hypothetical protein 0.0027 0.0165 0.0185
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1594 0.1594
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0165 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.11 0.1231
Loa Loa (eye worm) RNA binding protein 0.0067 0.1594 0.1784
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.11 0.1231
Loa Loa (eye worm) hypothetical protein 0.0148 0.4493 0.503
Echinococcus multilocularis musashi 0.0031 0.0329 0.0368
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0165 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0273 0.8932 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1594 0.1594
Echinococcus granulosus lamin dm0 0.0031 0.0329 0.0368
Schistosoma mansoni sex comb on midleg homolog 0.005 0.0994 0.0994
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0165 0.5
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1594 0.1594
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0057 0.124 0.1388
Echinococcus granulosus tar DNA binding protein 0.0067 0.1594 0.1784
Brugia malayi intermediate filament protein 0.0031 0.0329 0.0368
Echinococcus granulosus geminin 0.0178 0.5568 0.6234
Loa Loa (eye worm) hypothetical protein 0.0057 0.124 0.1388
Brugia malayi hypothetical protein 0.0273 0.8932 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0057 0.124 0.124
Loa Loa (eye worm) hypothetical protein 0.0141 0.4252 0.4761
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1074 0.1203
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0329 0.0368
Leishmania major hypothetical protein, conserved 0.0027 0.0165 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0057 0.124 0.1388
Echinococcus multilocularis polycomb protein SCMH1 0.005 0.0994 0.1113
Echinococcus granulosus polycomb protein SCMH1 0.005 0.0994 0.1113
Loa Loa (eye worm) hypothetical protein 0.0031 0.0329 0.0368
Echinococcus granulosus intermediate filament protein 0.0031 0.0329 0.0368
Echinococcus multilocularis lamin 0.0031 0.0329 0.0368
Echinococcus granulosus SAM and MBT domain containing protein 0.005 0.0994 0.1113
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.11 0.1231
Loa Loa (eye worm) mbt repeat family protein 0.005 0.0994 0.1113
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1074 0.1203
Schistosoma mansoni survival motor neuron protein 0.0056 0.1202 0.1202
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1594 0.1784
Echinococcus granulosus lamin 0.0031 0.0329 0.0368
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0196 0.6208 0.6951

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.27 uM Transactivation of LXRbeta ChEMBL. 19231176
EC50 (binding) = 2.75 uM Transactivation of LXRalpha ChEMBL. 19231176
IC50 (binding) = 3.95 uM Binding affinity to LXRbeta ChEMBL. 19231176
IC50 (binding) = 12.2 uM Binding affinity to LXRalpha ChEMBL. 19231176

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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