Detailed information for compound 1307055

Basic information

Technical information
  • TDR Targets ID: 1307055
  • Name: [5-bromo-7-(4-pyridin-2-ylpiperazin-1-yl)sulf onyl-2,3-dihydroindol-1-yl]-cyclopropylmethan one
  • MW: 491.401 | Formula: C21H23BrN4O3S
  • H donors: 0 H acceptors: 4 LogP: 2.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cc2CCN(c2c(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1)C(=O)C1CC1
  • InChi: 1S/C21H23BrN4O3S/c22-17-13-16-6-8-26(21(27)15-4-5-15)20(16)18(14-17)30(28,29)25-11-9-24(10-12-25)19-3-1-2-7-23-19/h1-3,7,13-15H,4-6,8-12H2
  • InChiKey: MHNFSROSKWLWGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [5-bromo-7-[4-(2-pyridyl)piperazin-1-yl]sulfonyl-indolin-1-yl]-cyclopropyl-methanone
  • [5-bromo-7-[[4-(2-pyridyl)-1-piperazinyl]sulfonyl]-1-indolinyl]-cyclopropylmethanone
  • [5-bromo-7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]-cyclopropyl-methanone
  • 5-bromo-1-(cyclopropylcarbonyl)-7-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]indoline
  • MLS000086507
  • SMR000022402
  • MLS000879092

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens nuclear receptor subfamily 2, group E, member 3 Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi photoreceptor-specific nuclear receptor Get druggable targets OG5_135311 All targets in OG5_135311
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135311 All targets in OG5_135311
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Brugia malayi Nuclear hormone receptor family member nhr-49 nuclear receptor subfamily 2, group E, member 3 410 aa 384 aa 28.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi photoreceptor-specific nuclear receptor 0.0297 0.5915 1
Loa Loa (eye worm) hypothetical protein 0.0492 1 1
Loa Loa (eye worm) eye-specific diacylglycerol kinase 0.0019 0.0085 0.0085
Toxoplasma gondii diacylglycerol kinase accessory domain (presumed) domain-containing protein 0.0019 0.0085 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0619 0.0607
Echinococcus granulosus Diacylglycerol kinase zeta 0.0019 0.0085 0.0072
Loa Loa (eye worm) ceramide kinase 0.0019 0.0085 0.0085
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.0619 0.5
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.5546 0.5546
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.0619 0.0539
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0012
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.0619 1
Echinococcus granulosus acylglycerol kinase mitochondrial 0.0019 0.0085 0.0072
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0619 1
Schistosoma mansoni lamin 0.0033 0.0366 0.0283
Entamoeba histolytica hypothetical protein, conserved 0.0492 1 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0619 0.0607
Brugia malayi Eye-specific diacylglycerol kinase 0.0019 0.0085 0.0062
Schistosoma mansoni intermediate filament proteins 0.0033 0.0366 0.0283
Onchocerca volvulus 0.0033 0.0366 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0366 0.054
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0619 1
Echinococcus multilocularis musashi 0.0033 0.0366 0.0354
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0366 0.0366
Plasmodium vivax diacylglycerol kinase, putative 0.0019 0.0085 0.5
Echinococcus multilocularis lamin 0.0033 0.0366 0.0354
Loa Loa (eye worm) hypothetical protein 0.0032 0.0353 0.0353
Onchocerca volvulus 0.0033 0.0366 1
Echinococcus granulosus lamin 0.0033 0.0366 0.0354
Plasmodium falciparum diacylglycerol kinase, putative 0.0019 0.0085 0.5
Brugia malayi diacylglycerol kinase 0.0019 0.0085 0.0062
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.0619 0.0539
Brugia malayi Diacylglycerol kinase protein 2 0.0019 0.0085 0.0062
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.0619 0.0972
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0049 0.0049
Loa Loa (eye worm) hypothetical protein 0.0019 0.0085 0.0085
Echinococcus granulosus Diacylglycerol kinase theta 0.0019 0.0085 0.0072
Mycobacterium tuberculosis Conserved protein 0.0492 1 1
Schistosoma mansoni sphingosine kinase A B 0.0492 1 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.0619 0.0607
Brugia malayi follicle stimulating hormone receptor 0.028 0.5546 0.9372
Plasmodium vivax diacylglycerol kinase, putative 0.0019 0.0085 0.5
Echinococcus multilocularis ceramide kinase 0.0019 0.0085 0.0072
Brugia malayi Ceramide kinase 0.0019 0.0085 0.0062
Echinococcus granulosus ceramide kinase 0.0019 0.0085 0.0072
Echinococcus multilocularis sphingosine kinase 1 0.0492 1 1
Loa Loa (eye worm) diacylglycerol kinase 2 0.0019 0.0085 0.0085
Echinococcus multilocularis Diacylglycerol kinase theta 0.0019 0.0085 0.0072
Loa Loa (eye worm) hypothetical protein 0.0019 0.0085 0.0085
Brugia malayi hypothetical protein 0.0019 0.0085 0.0062
Loa Loa (eye worm) hypothetical protein 0.0033 0.0366 0.0366
Schistosoma mansoni sphingoid long chain base kinase 0.0492 1 1
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.0619 0.0607
Plasmodium falciparum diacylglycerol kinase, putative 0.0019 0.0085 0.5
Mycobacterium ulcerans hypothetical protein 0.0492 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.0619 0.0607
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.0619 0.0539
Echinococcus multilocularis Diacylglycerol kinase zeta 0.0019 0.0085 0.0072
Brugia malayi diacylglycerol kinase 0.0019 0.0085 0.0062
Echinococcus multilocularis acylglycerol kinase, mitochondrial 0.0019 0.0085 0.0072
Loa Loa (eye worm) hypothetical protein 0.0019 0.0085 0.0085
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0619 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.0619 0.0607
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0366 0.0366
Loa Loa (eye worm) hypothetical protein 0.0045 0.0619 0.0619
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0619 1
Toxoplasma gondii diacylglycerol kinase catalytic domain-containing protein 0.0019 0.0085 0.5
Schistosoma mansoni lamin 0.0033 0.0366 0.0283
Brugia malayi intermediate filament protein 0.0033 0.0366 0.054
Toxoplasma gondii diacylglycerol kinase, putative 0.0019 0.0085 0.5
Echinococcus granulosus lamin dm0 0.0033 0.0366 0.0354
Echinococcus granulosus intermediate filament protein 0.0033 0.0366 0.0354
Loa Loa (eye worm) hypothetical protein 0.0297 0.5915 0.5915
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.0619 1
Echinococcus multilocularis lamin dm0 0.0033 0.0366 0.0354
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.0619 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 1.059 uM PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 39.84 uM PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.651 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.

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