Detailed information for compound 1353454

Basic information

Technical information
  • TDR Targets ID: 1353454
  • Name: 4-[5-[(3,4-dimethylphenyl)-ethylsulfamoyl]-2, 3-dihydroindol-1-yl]-4-oxobutanoic acid
  • MW: 430.517 | Formula: C22H26N2O5S
  • H donors: 1 H acceptors: 5 LogP: 2.55 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O)c1ccc(c(c1)C)C
  • InChi: 1S/C22H26N2O5S/c1-4-24(18-6-5-15(2)16(3)13-18)30(28,29)19-7-8-20-17(14-19)11-12-23(20)21(25)9-10-22(26)27/h5-8,13-14H,4,9-12H2,1-3H3,(H,26,27)
  • InChiKey: ZBUMYJNFQVAPRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[5-[(3,4-dimethylphenyl)-ethyl-sulfamoyl]indolin-1-yl]-4-oxo-butanoic acid
  • 4-[5-[(3,4-dimethylphenyl)-ethylsulfamoyl]-1-indolinyl]-4-oxobutanoic acid
  • 4-[5-[(3,4-dimethylphenyl)-ethyl-sulfamoyl]indolin-1-yl]-4-keto-butyric acid
  • 4-[5-[(3,4-dimethylphenyl)-ethyl-sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxo-butanoic acid
  • MLS000521903
  • SMR000132311

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi N-terminal motif family protein 0.0156 0.4687 0.6533
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0134 0.0134
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0464 0.0646
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0027 0.0623 0.0623
Schistosoma mansoni ran 0.0022 0.0464 0.0464
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1499 0.1499
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0027 0.0623 0.0623
Brugia malayi MH2 domain containing protein 0.0107 0.3117 0.4345
Schistosoma mansoni ran 0.0022 0.0464 0.0464
Schistosoma mansoni tar DNA-binding protein 0.0117 0.345 0.345
Echinococcus multilocularis geminin 0.0205 0.621 0.621
Echinococcus multilocularis tar DNA binding protein 0.0117 0.345 0.345
Loa Loa (eye worm) glutaminase 0.0235 0.7175 0.7175
Schistosoma mansoni hypothetical protein 0.0027 0.0623 0.0623
Schistosoma mansoni tar DNA-binding protein 0.0117 0.345 0.345
Brugia malayi RNA recognition motif domain containing protein 0.0117 0.345 0.4809
Echinococcus granulosus importin subunit beta 1 0.003 0.0717 0.0717
Brugia malayi RNA binding protein 0.0117 0.345 0.4809
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0717 1
Plasmodium falciparum importin beta, putative 0.003 0.0717 1
Schistosoma mansoni glutaminase 0.0235 0.7175 0.7175
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1499 0.1499
Schistosoma mansoni hypothetical protein 0.0027 0.0623 0.0623
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0535 0.0107
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0464 0.0464
Loa Loa (eye worm) hypothetical protein 0.003 0.0717 0.0717
Echinococcus multilocularis snurportin 1 0.0325 1 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0156 0.4687 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.4687 0.4687
Schistosoma mansoni hypothetical protein 0.0205 0.621 0.621
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1499 0.1499
Schistosoma mansoni hypothetical protein 0.0027 0.0623 0.0623
Schistosoma mansoni tar DNA-binding protein 0.0117 0.345 0.345
Mycobacterium ulcerans glutaminase 0.0235 0.7175 0.5
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0325 1 1
Brugia malayi hypothetical protein 0.0027 0.0596 0.0831
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0596 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0596 0.0596
Plasmodium vivax importin-beta 2, putative 0.003 0.0717 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0464 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0596 1
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0596 0.8316
Schistosoma mansoni hypothetical protein 0.0059 0.1627 0.1627
Loa Loa (eye worm) RNA binding protein 0.0117 0.345 0.345
Echinococcus granulosus GPCR family 2 0.0027 0.0623 0.0623
Schistosoma mansoni tar DNA-binding protein 0.0117 0.345 0.345
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1499 0.1499
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0087 0.2492 0.3474
Echinococcus granulosus geminin 0.0205 0.621 0.621
Loa Loa (eye worm) glutaminase 2 0.0235 0.7175 0.7175
Brugia malayi Calcitonin receptor-like protein seb-1 0.0087 0.2492 0.3474
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0117 0.345 0.345
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1499 0.1499
Loa Loa (eye worm) TAR-binding protein 0.0117 0.345 0.345
Echinococcus multilocularis GPCR, family 2 0.0027 0.0623 0.0623
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0596 0.5234
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0596 0.5234
Schistosoma mansoni importin beta-1 0.003 0.0717 0.0717
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0717 1
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0717 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0107 0.3117 0.3117
Trichomonas vaginalis glutaminase, putative 0.0235 0.7175 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0464 0.0464
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0596 0.5234
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0027 0.0623 0.0623
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0027 0.0623 0.0868
Schistosoma mansoni tar DNA-binding protein 0.0117 0.345 0.345
Brugia malayi Latrophilin receptor protein 2 0.0027 0.0623 0.0868
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1499 0.1499
Schistosoma mansoni hypothetical protein 0.0012 0.0134 0.0134
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0464 0.0464
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0535 0.0107
Leishmania major hypothetical protein, conserved 0.0027 0.0596 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0623 0.0623
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1499 0.1499
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0027 0.0623 0.0623
Leishmania major importin beta-1 subunit, putative 0.0025 0.0535 0.542
Brugia malayi hypothetical protein 0.0017 0.0299 0.0417
Entamoeba histolytica hypothetical protein 0.0025 0.0535 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0087 0.2492 0.2492
Brugia malayi glutaminase DH11.1 0.0235 0.7175 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1499 0.209
Schistosoma mansoni hypothetical protein 0.0205 0.621 0.621
Loa Loa (eye worm) hypothetical protein 0.0087 0.2492 0.2492
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0464 0.6466
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0596 0.5234
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1499 0.1499
Loa Loa (eye worm) hypothetical protein 0.0059 0.1627 0.1627
Brugia malayi RNA, U transporter 1 0.0087 0.2486 0.3465
Echinococcus multilocularis importin subunit beta 1 0.003 0.0717 0.0717
Brugia malayi Importin beta-1 subunit 0.003 0.0717 0.0999
Echinococcus granulosus tar DNA binding protein 0.0117 0.345 0.345
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0535 0.0107
Schistosoma mansoni hypothetical protein 0.0325 1 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0134 0.0134
Brugia malayi TAR-binding protein 0.0117 0.345 0.4809
Schistosoma mansoni hypothetical protein 0.0027 0.0623 0.0623
Brugia malayi latrophilin 2 splice variant baaae 0.0059 0.1627 0.2268
Loa Loa (eye worm) transcription factor SMAD2 0.0107 0.3117 0.3117
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0535 0.542
Loa Loa (eye worm) latrophilin receptor protein 2 0.0027 0.0623 0.0623

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) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.