Detailed information for compound 1212882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 535.931 | Formula: C23H28BrClN6S
  • H donors: 2 H acceptors: 2 LogP: 4.89 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(nc1)N(Cc1ccc(cc1)Cl)CCCNC(=S)N(CCCc1cnc[nH]1)C
  • InChi: 1S/C23H28BrClN6S/c1-30(12-2-4-21-15-26-17-29-21)23(32)27-11-3-13-31(22-10-7-19(24)14-28-22)16-18-5-8-20(25)9-6-18/h5-10,14-15,17H,2-4,11-13,16H2,1H3,(H,26,29)(H,27,32)
  • InChiKey: XEMYFRXQEQGYLO-UHFFFAOYSA-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 somatostatin receptor 4 Starlite/ChEMBL References
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens EYA transcriptional coactivator and phosphatase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni eyes absent homolog Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi hypothetical protein Get druggable targets OG5_129664 All targets in OG5_129664
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma japonicum ko:K01104 protein-tyrosine phosphatase [EC3.1.3.48], putative Get druggable targets OG5_129664 All targets in OG5_129664
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyroglutamylated rfamide peptide receptor somatostatin receptor 4 388 aa 372 aa 20.7 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0636 0.2461 0.2458
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0209 1
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0636 0.2461 0.2461
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0209 0.0832
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1145 1
Schistosoma mansoni hypothetical protein 0.0043 0.0055 0.005
Entamoeba histolytica hypothetical protein 0.0043 0.0055 0.5
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.1145 0.4641
Brugia malayi hypothetical protein 0.0106 0.0311 0.1245
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1145 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1145 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0106 0.0311 0.1245
Schistosoma mansoni inositol transporter 0.2493 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0464 0.1869
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0209 1
Echinococcus multilocularis solute carrier family 5 0.2493 1 1
Loa Loa (eye worm) hypothetical protein 0.0106 0.0311 0.1245
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Brugia malayi hypothetical protein 0.0043 0.0055 0.0204
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0095 0.0091
Onchocerca volvulus 0.0636 0.2461 1
Entamoeba histolytica hypothetical protein 0.0043 0.0055 0.5
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.1145 0.4641
Loa Loa (eye worm) hypothetical protein 0.0636 0.2461 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0217 0.0758 0.3068
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0055 0.005
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.0095 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0754 0.1027
Echinococcus multilocularis high affinity choline transporter 1 0.0636 0.2461 0.2458
Onchocerca volvulus 0.0247 0.088 0.3562
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0209 0.0204
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0209 0.0832
Entamoeba histolytica hypothetical protein 0.0043 0.0055 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.0464 0.1869
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0464 0.1869
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Echinococcus granulosus solute carrier family 5 0.2493 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1145 1
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.0709 0.2869
Echinococcus granulosus sodium:myo inositol cotransporter 0.2493 1 1
Brugia malayi Pre-SET motif family protein 0.0217 0.0758 0.3068
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0095 0.0095
Entamoeba histolytica hypothetical protein 0.0043 0.0055 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0005 0.0005
Schistosoma mansoni inositol transporter 0.2493 1 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.0095 0.5
Echinococcus granulosus sodium:glucose cotransporter 2 0.2493 1 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0209 0.0209
Echinococcus multilocularis sodium:myo inositol cotransporter 0.2493 1 1
Trichomonas vaginalis set domain proteins, putative 0.0247 0.088 0.3914
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0636 0.2461 1
Brugia malayi GH02984p 0.0636 0.2461 1
Loa Loa (eye worm) hypothetical protein 0.0636 0.2461 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0209 0.0204
Echinococcus multilocularis sodium:glucose cotransporter 2 0.2493 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1145 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0209 0.0832
Brugia malayi Sodium:solute symporter family protein 0.0636 0.2461 1
Brugia malayi Probable ClpP-like protease 0.0081 0.0209 0.0832
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0055 0.005
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.0754 0.1027
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0209 0.5
Schistosoma mansoni eyes absent homolog 0.0106 0.0311 0.0306
Schistosoma mansoni sodium/solute symporter 0.0636 0.2461 0.2458
Echinococcus granulosus high affinity choline transporter 1 0.0636 0.2461 0.2461
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.1145 1
Schistosoma mansoni high-affinity choline transporter 0.0636 0.2461 0.2458

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 26 nM Binding affinity to human SST4 receptor ChEMBL. 22606365
Potency (functional) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 11.3545 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ] ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.0148 uM PubChem BioAssay. qHTS for Inhibitors of the Phosphatase Activity of Eya2: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 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

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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