Detailed information for compound 1336629

Basic information

Technical information
  • TDR Targets ID: 1336629
  • Name: 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-t hiazol-2-yl]piperazin-1-yl]-2-pyridin-4-ylben zimidazol-1-yl]ethoxy]ethanol
  • MW: 575.124 | Formula: C30H31ClN6O2S
  • H donors: 1 H acceptors: 4 LogP: 4.87 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCOCCn1c(nc2c1cc(N1CCN(CC1)c1scc(n1)c1ccc(cc1)C)c(c2)Cl)c1ccncc1
  • InChi: 1S/C30H31ClN6O2S/c1-21-2-4-22(5-3-21)26-20-40-30(34-26)36-12-10-35(11-13-36)27-19-28-25(18-24(27)31)33-29(23-6-8-32-9-7-23)37(28)14-16-39-17-15-38/h2-9,18-20,38H,10-17H2,1H3
  • InChiKey: TZIOKJCQSOEEHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)thiazol-2-yl]piperazin-1-yl]-2-(4-pyridyl)benzimidazol-1-yl]ethoxy]ethanol
  • 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-2-thiazolyl]-1-piperazinyl]-2-(4-pyridyl)-1-benzimidazolyl]ethoxy]ethanol
  • 2-[2-[5-chloro-6-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2-pyridin-4-yl-benzimidazol-1-yl]ethoxy]ethanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Saccharomyces cerevisiae Rce1p Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K08658 prenyl protein peptidase, putative 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
Leishmania donovani CAAX prenyl protease 2, putative 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans ras and a-factor terminal proteolysis Get druggable targets OG5_129169 All targets in OG5_129169
Echinococcus multilocularis CAAX prenyl protease 2 Get druggable targets OG5_129169 All targets in OG5_129169
Giardia lamblia Hypothetical protein 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
Brugia malayi CAAX amino terminal protease family protein Get druggable targets OG5_129169 All targets in OG5_129169
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like Get druggable targets OG5_129169 All targets in OG5_129169
Trypanosoma brucei CAAX amino terminal protease, 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
Trypanosoma congolense CAAX amino terminal protease, putative Get druggable targets OG5_129169 All targets in OG5_129169
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 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
Leishmania infantum CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 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
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
Trypanosoma cruzi 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
Entamoeba histolytica CAAX prenyl protease family Get druggable targets OG5_129169 All targets in OG5_129169
Schistosoma japonicum expressed 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
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans hypothetical protein 0.0023 0 0.5
Toxoplasma gondii hypothetical protein 0.0023 0 0.5
Toxoplasma gondii hypothetical protein 0.0023 0 0.5
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0111 0.7238 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.308 0.1849
Treponema pallidum hypothetical protein 0.0023 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.308 0.1849
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.7238 0.6747
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0111 0.7238 0.5
Mycobacterium tuberculosis Probable integral membrane protein 0.0023 0 0.5
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0023 0 0.5
Trypanosoma brucei CAAX amino terminal protease, putative 0.0111 0.7238 0.5
Echinococcus granulosus CAAX prenyl protease 2 0.0111 0.7238 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi CAAX amino terminal protease family protein 0.0111 0.7238 0.6747
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.7238 1
Giardia lamblia Hypothetical protein 0.0111 0.7238 0.5
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0111 0.7238 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.0111 0.7238 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.308 0.1849
Toxoplasma gondii CAAX amino terminal protease family protein 0.0023 0 0.5
Entamoeba histolytica CAAX prenyl protease family 0.0111 0.7238 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0111 0.7238 0.5
Plasmodium falciparum protease, putative 0.0023 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.308 0.1849
Plasmodium vivax protease, putative 0.0023 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0111 0.7238 1
Chlamydia trachomatis hypothetical protein 0.0023 0 0.5
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0023 0 0.5
Mycobacterium ulcerans integral membrane protein 0.0023 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0023 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 6.202 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
Potency (functional) 0.9285 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) 1.5849 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 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) 10 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 Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (binding) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 50.1187 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

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.

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